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/ID_430-c5d7c2dd/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_430-c5d7c2dd/inputs/seq.fa: 2 curr_seq: _CACACACACACACACACACAC_ curr_seq: _GUGUGUGUGUGUGUGUGUGUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CACACACACACACACACACAC chainId: B, chainSeq: GUGUGUGUGUGUGUGUGUGUG 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/ID_430-c5d7c2dd/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_430-c5d7c2dd/inputs/seq.fa: 2 curr_seq: _CACACACACACACACACACAC_ curr_seq: _GUGUGUGUGUGUGUGUGUGUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CACACACACACACACACACAC chainId: B, chainSeq: GUGUGUGUGUGUGUGUGUGUG 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/ID_430-c5d7c2dd/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_430-c5d7c2dd/inputs/seq.fa: 2 curr_seq: _CACACACACACACACACACAC_ curr_seq: _GUGUGUGUGUGUGUGUGUGUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CACACACACACACACACACAC chainId: B, chainSeq: GUGUGUGUGUGUGUGUGUGUG 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/ID_430-c5d7c2dd/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_430-c5d7c2dd/inputs/seq.fa: 2 curr_seq: _CACACACACACACACACACAC_ curr_seq: _GUGUGUGUGUGUGUGUGUGUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CACACACACACACACACACAC chainId: B, chainSeq: GUGUGUGUGUGUGUGUGUGUG 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/ID_430-c5d7c2dd/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_430-c5d7c2dd/inputs/seq.fa: 2 curr_seq: _CACACACACACACACACACAC_ curr_seq: _GUGUGUGUGUGUGUGUGUGUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CACACACACACACACACACAC chainId: B, chainSeq: GUGUGUGUGUGUGUGUGUGUG 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/ID_430-c5d7c2dd/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_430-c5d7c2dd/inputs/seq.fa: 2 curr_seq: _CACACACACACACACACACAC_ curr_seq: _GUGUGUGUGUGUGUGUGUGUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CACACACACACACACACACAC chainId: B, chainSeq: GUGUGUGUGUGUGUGUGUGUG 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/ID_430-c5d7c2dd/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_430-c5d7c2dd/inputs/seq.fa: 2 curr_seq: _CACACACACACACACACACAC_ curr_seq: _GUGUGUGUGUGUGUGUGUGUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CACACACACACACACACACAC chainId: B, chainSeq: GUGUGUGUGUGUGUGUGUGUG 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/ID_430-c5d7c2dd/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_430-c5d7c2dd/inputs/seq.fa: 2 curr_seq: _CACACACACACACACACACAC_ curr_seq: _GUGUGUGUGUGUGUGUGUGUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CACACACACACACACACACAC chainId: B, chainSeq: GUGUGUGUGUGUGUGUGUGUG 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/ID_430-c5d7c2dd/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_430-c5d7c2dd/inputs/seq.fa: 2 curr_seq: _CACACACACACACACACACAC_ curr_seq: _GUGUGUGUGUGUGUGUGUGUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CACACACACACACACACACAC chainId: B, chainSeq: GUGUGUGUGUGUGUGUGUGUG 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/ID_430-c5d7c2dd/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_430-c5d7c2dd/inputs/seq.fa: 2 curr_seq: _CACACACACACACACACACAC_ curr_seq: _GUGUGUGUGUGUGUGUGUGUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CACACACACACACACACACAC chainId: B, chainSeq: GUGUGUGUGUGUGUGUGUGUG 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: 657.313589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 657.313589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.657558 (E_RNA) where: Base-Base interactions energy: -2.292 where: short stacking energy: -2.292 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: 756.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.905 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 657.313589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 657.313589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.657558 (E_RNA) where: Base-Base interactions energy: -2.292 where: short stacking energy: -2.292 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: 756.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.905 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 657.313589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 657.313589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.657558 (E_RNA) where: Base-Base interactions energy: -2.292 where: short stacking energy: -2.292 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: 756.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.905 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 657.313589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 657.313589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.657558 (E_RNA) where: Base-Base interactions energy: -2.292 where: short stacking energy: -2.292 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: 756.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.905 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 657.313589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 657.313589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.657558 (E_RNA) where: Base-Base interactions energy: -2.292 where: short stacking energy: -2.292 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: 756.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.905 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 657.313589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 657.313589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.657558 (E_RNA) where: Base-Base interactions energy: -2.292 where: short stacking energy: -2.292 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: 756.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.905 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 657.313589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 657.313589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.657558 (E_RNA) where: Base-Base interactions energy: -2.292 where: short stacking energy: -2.292 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: 756.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.905 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 657.313589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 657.313589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.657558 (E_RNA) where: Base-Base interactions energy: -2.292 where: short stacking energy: -2.292 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: 756.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.905 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 657.313589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 657.313589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.657558 (E_RNA) where: Base-Base interactions energy: -2.292 where: short stacking energy: -2.292 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: 756.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.905 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 657.313589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 657.313589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.657558 (E_RNA) where: Base-Base interactions energy: -2.292 where: short stacking energy: -2.292 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: 756.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.905 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -324.705162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.705162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.743073 (E_RNA) where: Base-Base interactions energy: -228.448 where: short stacking energy: -107.156 Base-Backbone interact. energy: -0.251 local terms energy: -116.948623 where: bonds (distance) C4'-P energy: -26.002 bonds (distance) P-C4' energy: -23.168 flat angles C4'-P-C4' energy: -30.672 flat angles P-C4'-P energy: -13.057 tors. eta vs tors. theta energy: -24.048 Dist. restrs. and SS energy: 20.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.905 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -337.445095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.445095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.333798 (E_RNA) where: Base-Base interactions energy: -249.971 where: short stacking energy: -94.400 Base-Backbone interact. energy: -0.336 local terms energy: -95.116088 where: bonds (distance) C4'-P energy: -23.281 bonds (distance) P-C4' energy: -25.081 flat angles C4'-P-C4' energy: -21.030 flat angles P-C4'-P energy: -8.186 tors. eta vs tors. theta energy: -17.539 Dist. restrs. and SS energy: 6.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.089 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -322.134166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.134166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.559233 (E_RNA) where: Base-Base interactions energy: -238.465 where: short stacking energy: -88.354 Base-Backbone interact. energy: 0.028 local terms energy: -98.123025 where: bonds (distance) C4'-P energy: -27.128 bonds (distance) P-C4' energy: -26.857 flat angles C4'-P-C4' energy: -15.432 flat angles P-C4'-P energy: -6.320 tors. eta vs tors. theta energy: -22.386 Dist. restrs. and SS energy: 14.425 (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: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -345.157800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.157800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.839380 (E_RNA) where: Base-Base interactions energy: -254.249 where: short stacking energy: -93.482 Base-Backbone interact. energy: -0.432 local terms energy: -105.158238 where: bonds (distance) C4'-P energy: -23.091 bonds (distance) P-C4' energy: -25.057 flat angles C4'-P-C4' energy: -15.896 flat angles P-C4'-P energy: -17.911 tors. eta vs tors. theta energy: -23.204 Dist. restrs. and SS energy: 14.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -313.531237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.531237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.568060 (E_RNA) where: Base-Base interactions energy: -222.303 where: short stacking energy: -90.506 Base-Backbone interact. energy: -0.093 local terms energy: -104.171713 where: bonds (distance) C4'-P energy: -22.147 bonds (distance) P-C4' energy: -22.840 flat angles C4'-P-C4' energy: -22.059 flat angles P-C4'-P energy: -17.888 tors. eta vs tors. theta energy: -19.237 Dist. restrs. and SS energy: 13.037 (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: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -262.642046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.642046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.016314 (E_RNA) where: Base-Base interactions energy: -175.122 where: short stacking energy: -68.904 Base-Backbone interact. energy: -1.073 local terms energy: -104.821260 where: bonds (distance) C4'-P energy: -32.249 bonds (distance) P-C4' energy: -15.040 flat angles C4'-P-C4' energy: -28.399 flat angles P-C4'-P energy: -10.574 tors. eta vs tors. theta energy: -18.559 Dist. restrs. and SS energy: 18.374 (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: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -232.088998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.088998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.232973 (E_RNA) where: Base-Base interactions energy: -149.044 where: short stacking energy: -56.869 Base-Backbone interact. energy: -0.146 local terms energy: -96.042118 where: bonds (distance) C4'-P energy: -19.959 bonds (distance) P-C4' energy: -32.878 flat angles C4'-P-C4' energy: -18.606 flat angles P-C4'-P energy: -7.702 tors. eta vs tors. theta energy: -16.897 Dist. restrs. and SS energy: 13.144 (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: 2 Temperature: 1.250000 Total energy: -267.293749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.293749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.655642 (E_RNA) where: Base-Base interactions energy: -174.063 where: short stacking energy: -79.265 Base-Backbone interact. energy: -1.015 local terms energy: -113.027812 where: bonds (distance) C4'-P energy: -22.511 bonds (distance) P-C4' energy: -27.111 flat angles C4'-P-C4' energy: -29.032 flat angles P-C4'-P energy: -12.177 tors. eta vs tors. theta energy: -22.196 Dist. restrs. and SS energy: 20.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.450 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -269.816135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.816135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.261393 (E_RNA) where: Base-Base interactions energy: -200.407 where: short stacking energy: -71.405 Base-Backbone interact. energy: -0.395 local terms energy: -85.459861 where: bonds (distance) C4'-P energy: -15.728 bonds (distance) P-C4' energy: -24.556 flat angles C4'-P-C4' energy: -16.553 flat angles P-C4'-P energy: -12.176 tors. eta vs tors. theta energy: -16.448 Dist. restrs. and SS energy: 16.445 (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: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -336.728387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.728387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.585455 (E_RNA) where: Base-Base interactions energy: -248.788 where: short stacking energy: -83.966 Base-Backbone interact. energy: -0.702 local terms energy: -101.095698 where: bonds (distance) C4'-P energy: -28.156 bonds (distance) P-C4' energy: -23.120 flat angles C4'-P-C4' energy: -21.965 flat angles P-C4'-P energy: -11.894 tors. eta vs tors. theta energy: -15.961 Dist. restrs. and SS energy: 13.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -364.936290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.936290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.209860 (E_RNA) where: Base-Base interactions energy: -252.318 where: short stacking energy: -91.055 Base-Backbone interact. energy: -0.063 local terms energy: -123.428238 where: bonds (distance) C4'-P energy: -27.113 bonds (distance) P-C4' energy: -30.186 flat angles C4'-P-C4' energy: -21.892 flat angles P-C4'-P energy: -20.184 tors. eta vs tors. theta energy: -24.053 Dist. restrs. and SS energy: 9.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.600 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -383.265603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.265603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.749431 (E_RNA) where: Base-Base interactions energy: -279.252 where: short stacking energy: -94.392 Base-Backbone interact. energy: -0.188 local terms energy: -112.881885 where: bonds (distance) C4'-P energy: -23.923 bonds (distance) P-C4' energy: -33.058 flat angles C4'-P-C4' energy: -26.040 flat angles P-C4'-P energy: -9.141 tors. eta vs tors. theta energy: -20.719 Dist. restrs. and SS energy: 5.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.572 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -345.620178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.620178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.041528 (E_RNA) where: Base-Base interactions energy: -257.927 where: short stacking energy: -98.699 Base-Backbone interact. energy: -0.256 local terms energy: -105.578696 where: bonds (distance) C4'-P energy: -28.806 bonds (distance) P-C4' energy: -23.834 flat angles C4'-P-C4' energy: -23.670 flat angles P-C4'-P energy: -6.894 tors. eta vs tors. theta energy: -22.376 Dist. restrs. and SS energy: 17.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.720 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -385.611266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.611266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.666461 (E_RNA) where: Base-Base interactions energy: -281.085 where: short stacking energy: -104.006 Base-Backbone interact. energy: -0.353 local terms energy: -113.228192 where: bonds (distance) C4'-P energy: -24.977 bonds (distance) P-C4' energy: -25.576 flat angles C4'-P-C4' energy: -25.130 flat angles P-C4'-P energy: -11.961 tors. eta vs tors. theta energy: -25.584 Dist. restrs. and SS energy: 9.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -327.972486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.972486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.022435 (E_RNA) where: Base-Base interactions energy: -241.157 where: short stacking energy: -83.688 Base-Backbone interact. energy: -0.140 local terms energy: -99.001852 where: bonds (distance) C4'-P energy: -25.305 bonds (distance) P-C4' energy: -22.707 flat angles C4'-P-C4' energy: -18.265 flat angles P-C4'-P energy: -13.241 tors. eta vs tors. theta energy: -19.484 Dist. restrs. and SS energy: 12.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -252.310202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.310202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.947273 (E_RNA) where: Base-Base interactions energy: -171.711 where: short stacking energy: -71.232 Base-Backbone interact. energy: -1.761 local terms energy: -97.528309 where: bonds (distance) C4'-P energy: -20.618 bonds (distance) P-C4' energy: -29.696 flat angles C4'-P-C4' energy: -23.468 flat angles P-C4'-P energy: -8.078 tors. eta vs tors. theta energy: -15.669 Dist. restrs. and SS energy: 18.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -369.844274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.844274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.317345 (E_RNA) where: Base-Base interactions energy: -284.299 where: short stacking energy: -108.506 Base-Backbone interact. energy: -0.205 local terms energy: -91.993535 where: bonds (distance) C4'-P energy: -10.017 bonds (distance) P-C4' energy: -26.128 flat angles C4'-P-C4' energy: -14.894 flat angles P-C4'-P energy: -14.893 tors. eta vs tors. theta energy: -26.062 Dist. restrs. and SS energy: 6.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -392.313451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.313451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.174908 (E_RNA) where: Base-Base interactions energy: -290.754 where: short stacking energy: -100.477 Base-Backbone interact. energy: -0.292 local terms energy: -109.129052 where: bonds (distance) C4'-P energy: -25.544 bonds (distance) P-C4' energy: -27.692 flat angles C4'-P-C4' energy: -18.929 flat angles P-C4'-P energy: -8.286 tors. eta vs tors. theta energy: -28.678 Dist. restrs. and SS energy: 7.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -254.827236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.827236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.492884 (E_RNA) where: Base-Base interactions energy: -184.252 where: short stacking energy: -73.376 Base-Backbone interact. energy: -0.071 local terms energy: -94.168924 where: bonds (distance) C4'-P energy: -20.753 bonds (distance) P-C4' energy: -28.447 flat angles C4'-P-C4' energy: -22.886 flat angles P-C4'-P energy: -0.134 tors. eta vs tors. theta energy: -21.948 Dist. restrs. and SS energy: 23.666 (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: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -337.060804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.060804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.656482 (E_RNA) where: Base-Base interactions energy: -265.818 where: short stacking energy: -95.607 Base-Backbone interact. energy: -1.306 local terms energy: -91.339748 where: bonds (distance) C4'-P energy: -18.605 bonds (distance) P-C4' energy: -25.606 flat angles C4'-P-C4' energy: -18.766 flat angles P-C4'-P energy: -4.459 tors. eta vs tors. theta energy: -23.904 Dist. restrs. and SS energy: 19.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.807 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -410.841668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.841668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.771803 (E_RNA) where: Base-Base interactions energy: -289.111 where: short stacking energy: -105.784 Base-Backbone interact. energy: -0.443 local terms energy: -128.218131 where: bonds (distance) C4'-P energy: -29.274 bonds (distance) P-C4' energy: -33.393 flat angles C4'-P-C4' energy: -24.535 flat angles P-C4'-P energy: -16.817 tors. eta vs tors. theta energy: -24.199 Dist. restrs. and SS energy: 6.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -369.532330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.532330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.555265 (E_RNA) where: Base-Base interactions energy: -262.936 where: short stacking energy: -98.497 Base-Backbone interact. energy: -0.268 local terms energy: -114.961766 where: bonds (distance) C4'-P energy: -23.551 bonds (distance) P-C4' energy: -28.385 flat angles C4'-P-C4' energy: -25.741 flat angles P-C4'-P energy: -12.796 tors. eta vs tors. theta energy: -24.489 Dist. restrs. and SS energy: 8.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.610 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -412.871036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.871036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.695084 (E_RNA) where: Base-Base interactions energy: -315.351 where: short stacking energy: -107.215 Base-Backbone interact. energy: 0.659 local terms energy: -108.729842 where: bonds (distance) C4'-P energy: -26.472 bonds (distance) P-C4' energy: -23.763 flat angles C4'-P-C4' energy: -21.055 flat angles P-C4'-P energy: -11.540 tors. eta vs tors. theta energy: -25.900 Dist. restrs. and SS energy: 9.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.726 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -364.586877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.586877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.369248 (E_RNA) where: Base-Base interactions energy: -263.656 where: short stacking energy: -107.814 Base-Backbone interact. energy: 0.336 local terms energy: -115.049583 where: bonds (distance) C4'-P energy: -28.413 bonds (distance) P-C4' energy: -28.604 flat angles C4'-P-C4' energy: -21.187 flat angles P-C4'-P energy: -12.896 tors. eta vs tors. theta energy: -23.949 Dist. restrs. and SS energy: 13.782 (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: 5 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -406.862899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.862899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.729008 (E_RNA) where: Base-Base interactions energy: -291.081 where: short stacking energy: -107.828 Base-Backbone interact. energy: -1.205 local terms energy: -124.820859 where: bonds (distance) C4'-P energy: -30.126 bonds (distance) P-C4' energy: -28.343 flat angles C4'-P-C4' energy: -17.400 flat angles P-C4'-P energy: -21.111 tors. eta vs tors. theta energy: -27.841 Dist. restrs. and SS energy: 9.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.378 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -338.469728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.469728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.236450 (E_RNA) where: Base-Base interactions energy: -237.008 where: short stacking energy: -70.125 Base-Backbone interact. energy: -0.188 local terms energy: -111.039819 where: bonds (distance) C4'-P energy: -26.325 bonds (distance) P-C4' energy: -25.843 flat angles C4'-P-C4' energy: -31.559 flat angles P-C4'-P energy: -13.007 tors. eta vs tors. theta energy: -14.305 Dist. restrs. and SS energy: 9.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -381.736553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.736553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.965783 (E_RNA) where: Base-Base interactions energy: -276.941 where: short stacking energy: -107.959 Base-Backbone interact. energy: -0.366 local terms energy: -116.658807 where: bonds (distance) C4'-P energy: -22.136 bonds (distance) P-C4' energy: -29.477 flat angles C4'-P-C4' energy: -16.639 flat angles P-C4'-P energy: -15.003 tors. eta vs tors. theta energy: -33.405 Dist. restrs. and SS energy: 12.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -408.685089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.685089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.929910 (E_RNA) where: Base-Base interactions energy: -311.855 where: short stacking energy: -118.286 Base-Backbone interact. energy: -0.199 local terms energy: -105.108528 where: bonds (distance) C4'-P energy: -17.486 bonds (distance) P-C4' energy: -14.166 flat angles C4'-P-C4' energy: -20.865 flat angles P-C4'-P energy: -20.902 tors. eta vs tors. theta energy: -31.690 Dist. restrs. and SS energy: 8.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -355.538291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.538291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.126200 (E_RNA) where: Base-Base interactions energy: -263.881 where: short stacking energy: -93.241 Base-Backbone interact. energy: -1.502 local terms energy: -101.742462 where: bonds (distance) C4'-P energy: -21.851 bonds (distance) P-C4' energy: -23.190 flat angles C4'-P-C4' energy: -18.406 flat angles P-C4'-P energy: -14.210 tors. eta vs tors. theta energy: -24.086 Dist. restrs. and SS energy: 11.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -299.693263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.693263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.598919 (E_RNA) where: Base-Base interactions energy: -220.848 where: short stacking energy: -74.454 Base-Backbone interact. energy: -0.294 local terms energy: -97.608111 where: bonds (distance) C4'-P energy: -18.820 bonds (distance) P-C4' energy: -26.150 flat angles C4'-P-C4' energy: -21.243 flat angles P-C4'-P energy: -18.180 tors. eta vs tors. theta energy: -13.215 Dist. restrs. and SS energy: 18.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -415.344494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.344494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.032246 (E_RNA) where: Base-Base interactions energy: -297.498 where: short stacking energy: -98.022 Base-Backbone interact. energy: -1.616 local terms energy: -119.917884 where: bonds (distance) C4'-P energy: -25.488 bonds (distance) P-C4' energy: -27.176 flat angles C4'-P-C4' energy: -30.638 flat angles P-C4'-P energy: -14.994 tors. eta vs tors. theta energy: -21.622 Dist. restrs. and SS energy: 3.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -423.393959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.393959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.849025 (E_RNA) where: Base-Base interactions energy: -317.244 where: short stacking energy: -119.412 Base-Backbone interact. energy: -0.721 local terms energy: -118.883500 where: bonds (distance) C4'-P energy: -28.996 bonds (distance) P-C4' energy: -22.283 flat angles C4'-P-C4' energy: -21.271 flat angles P-C4'-P energy: -17.076 tors. eta vs tors. theta energy: -29.257 Dist. restrs. and SS energy: 13.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -368.949988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.949988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.936764 (E_RNA) where: Base-Base interactions energy: -258.111 where: short stacking energy: -88.852 Base-Backbone interact. energy: -0.890 local terms energy: -123.021894 where: bonds (distance) C4'-P energy: -28.054 bonds (distance) P-C4' energy: -27.335 flat angles C4'-P-C4' energy: -23.223 flat angles P-C4'-P energy: -18.663 tors. eta vs tors. theta energy: -25.747 Dist. restrs. and SS energy: 12.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -425.491606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.491606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.020799 (E_RNA) where: Base-Base interactions energy: -312.601 where: short stacking energy: -120.205 Base-Backbone interact. energy: -0.649 local terms energy: -121.701564 where: bonds (distance) C4'-P energy: -26.149 bonds (distance) P-C4' energy: -27.047 flat angles C4'-P-C4' energy: -25.465 flat angles P-C4'-P energy: -14.728 tors. eta vs tors. theta energy: -28.312 Dist. restrs. and SS energy: 7.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.930 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -413.244096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.244096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.668395 (E_RNA) where: Base-Base interactions energy: -299.637 where: short stacking energy: -113.114 Base-Backbone interact. energy: -0.672 local terms energy: -122.720025 where: bonds (distance) C4'-P energy: -26.425 bonds (distance) P-C4' energy: -22.342 flat angles C4'-P-C4' energy: -23.889 flat angles P-C4'-P energy: -22.173 tors. eta vs tors. theta energy: -27.890 Dist. restrs. and SS energy: 9.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.360 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -415.225064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.225064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.498917 (E_RNA) where: Base-Base interactions energy: -317.575 where: short stacking energy: -120.209 Base-Backbone interact. energy: -0.692 local terms energy: -107.231530 where: bonds (distance) C4'-P energy: -13.093 bonds (distance) P-C4' energy: -23.603 flat angles C4'-P-C4' energy: -23.793 flat angles P-C4'-P energy: -17.191 tors. eta vs tors. theta energy: -29.552 Dist. restrs. and SS energy: 10.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -364.814140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.814140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.943040 (E_RNA) where: Base-Base interactions energy: -269.780 where: short stacking energy: -103.404 Base-Backbone interact. energy: 0.891 local terms energy: -110.260616 where: bonds (distance) C4'-P energy: -20.257 bonds (distance) P-C4' energy: -22.216 flat angles C4'-P-C4' energy: -19.849 flat angles P-C4'-P energy: -20.880 tors. eta vs tors. theta energy: -27.058 Dist. restrs. and SS energy: 14.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -415.450504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.450504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.753907 (E_RNA) where: Base-Base interactions energy: -302.574 where: short stacking energy: -116.799 Base-Backbone interact. energy: -0.294 local terms energy: -125.982005 where: bonds (distance) C4'-P energy: -24.300 bonds (distance) P-C4' energy: -27.574 flat angles C4'-P-C4' energy: -23.094 flat angles P-C4'-P energy: -16.605 tors. eta vs tors. theta energy: -34.409 Dist. restrs. and SS energy: 13.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -382.625876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.625876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.484808 (E_RNA) where: Base-Base interactions energy: -276.188 where: short stacking energy: -100.393 Base-Backbone interact. energy: -0.509 local terms energy: -116.738244 where: bonds (distance) C4'-P energy: -29.153 bonds (distance) P-C4' energy: -22.769 flat angles C4'-P-C4' energy: -22.865 flat angles P-C4'-P energy: -16.995 tors. eta vs tors. theta energy: -24.957 Dist. restrs. and SS energy: 9.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.951 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -330.975577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.975577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.355357 (E_RNA) where: Base-Base interactions energy: -241.533 where: short stacking energy: -95.540 Base-Backbone interact. energy: -0.384 local terms energy: -102.438444 where: bonds (distance) C4'-P energy: -24.837 bonds (distance) P-C4' energy: -18.717 flat angles C4'-P-C4' energy: -25.856 flat angles P-C4'-P energy: -10.960 tors. eta vs tors. theta energy: -22.069 Dist. restrs. and SS energy: 13.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -459.040267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.040267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.111295 (E_RNA) where: Base-Base interactions energy: -336.154 where: short stacking energy: -121.152 Base-Backbone interact. energy: -0.572 local terms energy: -128.385500 where: bonds (distance) C4'-P energy: -23.559 bonds (distance) P-C4' energy: -29.765 flat angles C4'-P-C4' energy: -23.046 flat angles P-C4'-P energy: -21.327 tors. eta vs tors. theta energy: -30.689 Dist. restrs. and SS energy: 6.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -399.884097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.884097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.326054 (E_RNA) where: Base-Base interactions energy: -279.529 where: short stacking energy: -92.689 Base-Backbone interact. energy: -0.050 local terms energy: -126.176543 where: bonds (distance) C4'-P energy: -31.227 bonds (distance) P-C4' energy: -29.345 flat angles C4'-P-C4' energy: -30.736 flat angles P-C4'-P energy: -11.505 tors. eta vs tors. theta energy: -23.365 Dist. restrs. and SS energy: 5.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.429 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -481.152944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.152944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.670427 (E_RNA) where: Base-Base interactions energy: -349.193 where: short stacking energy: -132.258 Base-Backbone interact. energy: -0.998 local terms energy: -137.710039 where: bonds (distance) C4'-P energy: -29.601 bonds (distance) P-C4' energy: -28.552 flat angles C4'-P-C4' energy: -29.285 flat angles P-C4'-P energy: -19.816 tors. eta vs tors. theta energy: -30.456 Dist. restrs. and SS energy: 6.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.231 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -385.413316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.413316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.828913 (E_RNA) where: Base-Base interactions energy: -280.628 where: short stacking energy: -106.051 Base-Backbone interact. energy: -0.211 local terms energy: -116.611632 where: bonds (distance) C4'-P energy: -24.350 bonds (distance) P-C4' energy: -29.678 flat angles C4'-P-C4' energy: -21.054 flat angles P-C4'-P energy: -13.380 tors. eta vs tors. theta energy: -28.150 Dist. restrs. and SS energy: 11.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.621 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -429.842210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.842210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.463360 (E_RNA) where: Base-Base interactions energy: -310.446 where: short stacking energy: -104.228 Base-Backbone interact. energy: -1.735 local terms energy: -129.282182 where: bonds (distance) C4'-P energy: -20.054 bonds (distance) P-C4' energy: -29.948 flat angles C4'-P-C4' energy: -29.852 flat angles P-C4'-P energy: -21.643 tors. eta vs tors. theta energy: -27.786 Dist. restrs. and SS energy: 11.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -482.651622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.651622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.106151 (E_RNA) where: Base-Base interactions energy: -361.785 where: short stacking energy: -126.216 Base-Backbone interact. energy: 0.729 local terms energy: -126.050200 where: bonds (distance) C4'-P energy: -27.299 bonds (distance) P-C4' energy: -22.177 flat angles C4'-P-C4' energy: -23.663 flat angles P-C4'-P energy: -19.640 tors. eta vs tors. theta energy: -33.271 Dist. restrs. and SS energy: 4.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -432.111767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.111767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.437674 (E_RNA) where: Base-Base interactions energy: -312.266 where: short stacking energy: -117.490 Base-Backbone interact. energy: 1.317 local terms energy: -130.488070 where: bonds (distance) C4'-P energy: -21.167 bonds (distance) P-C4' energy: -25.670 flat angles C4'-P-C4' energy: -24.143 flat angles P-C4'-P energy: -20.882 tors. eta vs tors. theta energy: -38.626 Dist. restrs. and SS energy: 9.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -382.252810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.252810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.629832 (E_RNA) where: Base-Base interactions energy: -271.542 where: short stacking energy: -106.912 Base-Backbone interact. energy: 0.989 local terms energy: -125.076070 where: bonds (distance) C4'-P energy: -31.231 bonds (distance) P-C4' energy: -25.497 flat angles C4'-P-C4' energy: -27.912 flat angles P-C4'-P energy: -9.300 tors. eta vs tors. theta energy: -31.136 Dist. restrs. and SS energy: 13.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -405.171327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.171327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.770161 (E_RNA) where: Base-Base interactions energy: -301.381 where: short stacking energy: -114.685 Base-Backbone interact. energy: 0.200 local terms energy: -119.056149 where: bonds (distance) C4'-P energy: -25.268 bonds (distance) P-C4' energy: -21.211 flat angles C4'-P-C4' energy: -25.698 flat angles P-C4'-P energy: -14.200 tors. eta vs tors. theta energy: -32.680 Dist. restrs. and SS energy: 12.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.467 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -372.671492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.671492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.662041 (E_RNA) where: Base-Base interactions energy: -272.435 where: short stacking energy: -96.654 Base-Backbone interact. energy: 5.630 local terms energy: -118.856888 where: bonds (distance) C4'-P energy: -22.671 bonds (distance) P-C4' energy: -26.208 flat angles C4'-P-C4' energy: -26.171 flat angles P-C4'-P energy: -15.945 tors. eta vs tors. theta energy: -27.863 Dist. restrs. and SS energy: 12.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -466.280161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.280161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.956737 (E_RNA) where: Base-Base interactions energy: -347.300 where: short stacking energy: -128.405 Base-Backbone interact. energy: -0.432 local terms energy: -125.671065 where: bonds (distance) C4'-P energy: -28.131 bonds (distance) P-C4' energy: -28.498 flat angles C4'-P-C4' energy: -26.975 flat angles P-C4'-P energy: -11.448 tors. eta vs tors. theta energy: -30.619 Dist. restrs. and SS energy: 6.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.447 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -480.706835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.706835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.120063 (E_RNA) where: Base-Base interactions energy: -357.087 where: short stacking energy: -139.687 Base-Backbone interact. energy: -0.229 local terms energy: -131.803728 where: bonds (distance) C4'-P energy: -22.839 bonds (distance) P-C4' energy: -32.089 flat angles C4'-P-C4' energy: -24.651 flat angles P-C4'-P energy: -19.677 tors. eta vs tors. theta energy: -32.548 Dist. restrs. and SS energy: 8.413 (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: 2 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -403.442295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.442295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.605283 (E_RNA) where: Base-Base interactions energy: -294.804 where: short stacking energy: -111.635 Base-Backbone interact. energy: -0.155 local terms energy: -114.646348 where: bonds (distance) C4'-P energy: -29.744 bonds (distance) P-C4' energy: -21.547 flat angles C4'-P-C4' energy: -24.062 flat angles P-C4'-P energy: -15.490 tors. eta vs tors. theta energy: -23.803 Dist. restrs. and SS energy: 6.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -470.148119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.148119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.513071 (E_RNA) where: Base-Base interactions energy: -356.337 where: short stacking energy: -127.496 Base-Backbone interact. energy: -0.336 local terms energy: -118.839961 where: bonds (distance) C4'-P energy: -22.153 bonds (distance) P-C4' energy: -29.534 flat angles C4'-P-C4' energy: -28.573 flat angles P-C4'-P energy: -5.908 tors. eta vs tors. theta energy: -32.672 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: 5, replica: 1 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -413.912572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.912572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.789053 (E_RNA) where: Base-Base interactions energy: -304.959 where: short stacking energy: -115.209 Base-Backbone interact. energy: -0.522 local terms energy: -116.692307 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -23.973 flat angles C4'-P-C4' energy: -22.322 flat angles P-C4'-P energy: -20.790 tors. eta vs tors. theta energy: -23.775 Dist. restrs. and SS energy: 7.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.385 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -466.652695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.652695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.488207 (E_RNA) where: Base-Base interactions energy: -345.631 where: short stacking energy: -128.778 Base-Backbone interact. energy: -0.244 local terms energy: -128.877163 where: bonds (distance) C4'-P energy: -19.861 bonds (distance) P-C4' energy: -29.357 flat angles C4'-P-C4' energy: -27.933 flat angles P-C4'-P energy: -16.697 tors. eta vs tors. theta energy: -35.029 Dist. restrs. and SS energy: 6.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.264 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -440.919650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.919650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.701730 (E_RNA) where: Base-Base interactions energy: -319.563 where: short stacking energy: -120.077 Base-Backbone interact. energy: -0.193 local terms energy: -131.945603 where: bonds (distance) C4'-P energy: -24.810 bonds (distance) P-C4' energy: -29.896 flat angles C4'-P-C4' energy: -28.799 flat angles P-C4'-P energy: -11.740 tors. eta vs tors. theta energy: -36.700 Dist. restrs. and SS energy: 10.782 (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: 10 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -443.614414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.614414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.949716 (E_RNA) where: Base-Base interactions energy: -334.970 where: short stacking energy: -118.834 Base-Backbone interact. energy: -0.894 local terms energy: -116.944417 where: bonds (distance) C4'-P energy: -21.028 bonds (distance) P-C4' energy: -21.401 flat angles C4'-P-C4' energy: -27.954 flat angles P-C4'-P energy: -12.167 tors. eta vs tors. theta energy: -34.394 Dist. restrs. and SS energy: 6.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.859 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -420.118464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.118464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.430474 (E_RNA) where: Base-Base interactions energy: -306.839 where: short stacking energy: -112.832 Base-Backbone interact. energy: 0.233 local terms energy: -124.824160 where: bonds (distance) C4'-P energy: -24.898 bonds (distance) P-C4' energy: -23.429 flat angles C4'-P-C4' energy: -26.836 flat angles P-C4'-P energy: -17.484 tors. eta vs tors. theta energy: -32.177 Dist. restrs. and SS energy: 11.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -390.405841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.405841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.946283 (E_RNA) where: Base-Base interactions energy: -298.013 where: short stacking energy: -115.918 Base-Backbone interact. energy: 6.989 local terms energy: -116.922534 where: bonds (distance) C4'-P energy: -15.081 bonds (distance) P-C4' energy: -25.617 flat angles C4'-P-C4' energy: -22.240 flat angles P-C4'-P energy: -19.955 tors. eta vs tors. theta energy: -34.030 Dist. restrs. and SS energy: 17.540 (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: 5 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -492.152659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.152659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.279855 (E_RNA) where: Base-Base interactions energy: -362.039 where: short stacking energy: -136.088 Base-Backbone interact. energy: -0.271 local terms energy: -141.632351 where: bonds (distance) C4'-P energy: -28.936 bonds (distance) P-C4' energy: -31.450 flat angles C4'-P-C4' energy: -32.414 flat angles P-C4'-P energy: -14.648 tors. eta vs tors. theta energy: -34.183 Dist. restrs. and SS energy: 9.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.662 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -470.367737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.367737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.491522 (E_RNA) where: Base-Base interactions energy: -352.576 where: short stacking energy: -128.170 Base-Backbone interact. energy: 0.795 local terms energy: -124.711360 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -27.870 flat angles C4'-P-C4' energy: -21.680 flat angles P-C4'-P energy: -17.220 tors. eta vs tors. theta energy: -32.680 Dist. restrs. and SS energy: 6.124 (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: 6 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -468.202321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.202321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.244868 (E_RNA) where: Base-Base interactions energy: -357.260 where: short stacking energy: -137.377 Base-Backbone interact. energy: 0.947 local terms energy: -126.931656 where: bonds (distance) C4'-P energy: -19.092 bonds (distance) P-C4' energy: -23.713 flat angles C4'-P-C4' energy: -29.270 flat angles P-C4'-P energy: -20.419 tors. eta vs tors. theta energy: -34.437 Dist. restrs. and SS energy: 15.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -394.720044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.720044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.092344 (E_RNA) where: Base-Base interactions energy: -292.591 where: short stacking energy: -108.889 Base-Backbone interact. energy: -0.177 local terms energy: -112.324188 where: bonds (distance) C4'-P energy: -27.168 bonds (distance) P-C4' energy: -26.717 flat angles C4'-P-C4' energy: -21.444 flat angles P-C4'-P energy: -13.976 tors. eta vs tors. theta energy: -23.019 Dist. restrs. and SS energy: 10.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -500.220231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.220231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.466096 (E_RNA) where: Base-Base interactions energy: -372.256 where: short stacking energy: -144.559 Base-Backbone interact. energy: -0.444 local terms energy: -137.773251 where: bonds (distance) C4'-P energy: -25.942 bonds (distance) P-C4' energy: -26.471 flat angles C4'-P-C4' energy: -29.028 flat angles P-C4'-P energy: -14.708 tors. eta vs tors. theta energy: -41.624 Dist. restrs. and SS energy: 7.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.007 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -393.244859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.244859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.965409 (E_RNA) where: Base-Base interactions energy: -289.100 where: short stacking energy: -105.216 Base-Backbone interact. energy: 1.492 local terms energy: -116.356568 where: bonds (distance) C4'-P energy: -15.992 bonds (distance) P-C4' energy: -30.496 flat angles C4'-P-C4' energy: -24.182 flat angles P-C4'-P energy: -20.063 tors. eta vs tors. theta energy: -25.624 Dist. restrs. and SS energy: 10.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -439.140681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.140681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.005310 (E_RNA) where: Base-Base interactions energy: -327.822 where: short stacking energy: -125.481 Base-Backbone interact. energy: -0.409 local terms energy: -120.774457 where: bonds (distance) C4'-P energy: -25.415 bonds (distance) P-C4' energy: -21.529 flat angles C4'-P-C4' energy: -23.275 flat angles P-C4'-P energy: -14.807 tors. eta vs tors. theta energy: -35.749 Dist. restrs. and SS energy: 9.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -477.361474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.361474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.024384 (E_RNA) where: Base-Base interactions energy: -358.075 where: short stacking energy: -143.088 Base-Backbone interact. energy: 0.586 local terms energy: -126.535284 where: bonds (distance) C4'-P energy: -21.608 bonds (distance) P-C4' energy: -19.495 flat angles C4'-P-C4' energy: -30.027 flat angles P-C4'-P energy: -19.863 tors. eta vs tors. theta energy: -35.543 Dist. restrs. and SS energy: 6.663 (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: 8 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -426.247978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.247978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.242866 (E_RNA) where: Base-Base interactions energy: -321.172 where: short stacking energy: -127.679 Base-Backbone interact. energy: -0.853 local terms energy: -115.217293 where: bonds (distance) C4'-P energy: -26.927 bonds (distance) P-C4' energy: -21.081 flat angles C4'-P-C4' energy: -25.191 flat angles P-C4'-P energy: -9.227 tors. eta vs tors. theta energy: -32.792 Dist. restrs. and SS energy: 10.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -389.312328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.312328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.723128 (E_RNA) where: Base-Base interactions energy: -292.524 where: short stacking energy: -101.107 Base-Backbone interact. energy: 0.908 local terms energy: -111.107084 where: bonds (distance) C4'-P energy: -19.920 bonds (distance) P-C4' energy: -27.628 flat angles C4'-P-C4' energy: -27.263 flat angles P-C4'-P energy: -11.979 tors. eta vs tors. theta energy: -24.317 Dist. restrs. and SS energy: 13.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -504.239831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.239831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.482397 (E_RNA) where: Base-Base interactions energy: -364.920 where: short stacking energy: -131.112 Base-Backbone interact. energy: -0.419 local terms energy: -143.143270 where: bonds (distance) C4'-P energy: -28.003 bonds (distance) P-C4' energy: -30.167 flat angles C4'-P-C4' energy: -31.176 flat angles P-C4'-P energy: -20.321 tors. eta vs tors. theta energy: -33.476 Dist. restrs. and SS energy: 4.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -476.977878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.977878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.723582 (E_RNA) where: Base-Base interactions energy: -347.903 where: short stacking energy: -135.363 Base-Backbone interact. energy: -0.163 local terms energy: -138.657284 where: bonds (distance) C4'-P energy: -31.465 bonds (distance) P-C4' energy: -30.673 flat angles C4'-P-C4' energy: -29.732 flat angles P-C4'-P energy: -13.343 tors. eta vs tors. theta energy: -33.445 Dist. restrs. and SS energy: 9.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -484.968555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.968555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.583688 (E_RNA) where: Base-Base interactions energy: -349.393 where: short stacking energy: -125.551 Base-Backbone interact. energy: -0.342 local terms energy: -136.848890 where: bonds (distance) C4'-P energy: -28.351 bonds (distance) P-C4' energy: -24.386 flat angles C4'-P-C4' energy: -31.946 flat angles P-C4'-P energy: -17.970 tors. eta vs tors. theta energy: -34.195 Dist. restrs. and SS energy: 1.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -534.126824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.126824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.834268 (E_RNA) where: Base-Base interactions energy: -390.157 where: short stacking energy: -152.954 Base-Backbone interact. energy: -0.215 local terms energy: -148.462294 where: bonds (distance) C4'-P energy: -26.627 bonds (distance) P-C4' energy: -25.583 flat angles C4'-P-C4' energy: -29.686 flat angles P-C4'-P energy: -25.077 tors. eta vs tors. theta energy: -41.490 Dist. restrs. and SS energy: 4.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -416.570547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.570547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.604105 (E_RNA) where: Base-Base interactions energy: -313.293 where: short stacking energy: -123.416 Base-Backbone interact. energy: -0.389 local terms energy: -111.922770 where: bonds (distance) C4'-P energy: -26.232 bonds (distance) P-C4' energy: -29.400 flat angles C4'-P-C4' energy: -16.167 flat angles P-C4'-P energy: -14.971 tors. eta vs tors. theta energy: -25.153 Dist. restrs. and SS energy: 9.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -451.668626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.668626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.448990 (E_RNA) where: Base-Base interactions energy: -331.918 where: short stacking energy: -137.290 Base-Backbone interact. energy: 0.659 local terms energy: -128.189554 where: bonds (distance) C4'-P energy: -18.934 bonds (distance) P-C4' energy: -30.444 flat angles C4'-P-C4' energy: -23.513 flat angles P-C4'-P energy: -20.091 tors. eta vs tors. theta energy: -35.208 Dist. restrs. and SS energy: 7.780 (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: 1 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -468.386961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.386961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.851475 (E_RNA) where: Base-Base interactions energy: -353.248 where: short stacking energy: -126.119 Base-Backbone interact. energy: -0.393 local terms energy: -118.211020 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -25.032 flat angles C4'-P-C4' energy: -23.587 flat angles P-C4'-P energy: -11.701 tors. eta vs tors. theta energy: -33.479 Dist. restrs. and SS energy: 3.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -469.424953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.424953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.022926 (E_RNA) where: Base-Base interactions energy: -341.241 where: short stacking energy: -138.861 Base-Backbone interact. energy: 0.994 local terms energy: -138.775988 where: bonds (distance) C4'-P energy: -23.986 bonds (distance) P-C4' energy: -30.265 flat angles C4'-P-C4' energy: -29.770 flat angles P-C4'-P energy: -16.168 tors. eta vs tors. theta energy: -38.587 Dist. restrs. and SS energy: 9.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -433.174053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.174053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.987287 (E_RNA) where: Base-Base interactions energy: -331.996 where: short stacking energy: -126.872 Base-Backbone interact. energy: -0.751 local terms energy: -116.240387 where: bonds (distance) C4'-P energy: -20.140 bonds (distance) P-C4' energy: -24.948 flat angles C4'-P-C4' energy: -22.662 flat angles P-C4'-P energy: -13.481 tors. eta vs tors. theta energy: -35.009 Dist. restrs. and SS energy: 15.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -384.686283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.686283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.400079 (E_RNA) where: Base-Base interactions energy: -271.501 where: short stacking energy: -107.209 Base-Backbone interact. energy: -0.830 local terms energy: -125.068523 where: bonds (distance) C4'-P energy: -29.598 bonds (distance) P-C4' energy: -20.338 flat angles C4'-P-C4' energy: -20.956 flat angles P-C4'-P energy: -18.804 tors. eta vs tors. theta energy: -35.373 Dist. restrs. and SS energy: 12.714 (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: 5 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -490.405724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.405724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.225741 (E_RNA) where: Base-Base interactions energy: -362.719 where: short stacking energy: -137.858 Base-Backbone interact. energy: -0.340 local terms energy: -136.166521 where: bonds (distance) C4'-P energy: -26.814 bonds (distance) P-C4' energy: -27.546 flat angles C4'-P-C4' energy: -27.006 flat angles P-C4'-P energy: -20.841 tors. eta vs tors. theta energy: -33.960 Dist. restrs. and SS energy: 8.820 (S_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: 10 Temperature: 0.950000 Total energy: -475.629591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.629591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.118649 (E_RNA) where: Base-Base interactions energy: -349.088 where: short stacking energy: -147.002 Base-Backbone interact. energy: 0.928 local terms energy: -136.959435 where: bonds (distance) C4'-P energy: -25.463 bonds (distance) P-C4' energy: -26.150 flat angles C4'-P-C4' energy: -32.145 flat angles P-C4'-P energy: -18.552 tors. eta vs tors. theta energy: -34.649 Dist. restrs. and SS energy: 9.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -527.107646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.107646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.782986 (E_RNA) where: Base-Base interactions energy: -392.803 where: short stacking energy: -144.616 Base-Backbone interact. energy: -0.542 local terms energy: -139.438562 where: bonds (distance) C4'-P energy: -21.567 bonds (distance) P-C4' energy: -24.908 flat angles C4'-P-C4' energy: -32.126 flat angles P-C4'-P energy: -18.842 tors. eta vs tors. theta energy: -41.996 Dist. restrs. and SS energy: 5.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -480.531353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.531353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.646771 (E_RNA) where: Base-Base interactions energy: -355.865 where: short stacking energy: -126.261 Base-Backbone interact. energy: -0.585 local terms energy: -125.196800 where: bonds (distance) C4'-P energy: -24.376 bonds (distance) P-C4' energy: -24.641 flat angles C4'-P-C4' energy: -22.368 flat angles P-C4'-P energy: -19.151 tors. eta vs tors. theta energy: -34.661 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: 5, replica: 2 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -420.358650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.358650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.223066 (E_RNA) where: Base-Base interactions energy: -320.525 where: short stacking energy: -124.517 Base-Backbone interact. energy: -0.225 local terms energy: -104.472406 where: bonds (distance) C4'-P energy: -17.318 bonds (distance) P-C4' energy: -24.997 flat angles C4'-P-C4' energy: -25.592 flat angles P-C4'-P energy: -11.529 tors. eta vs tors. theta energy: -25.036 Dist. restrs. and SS energy: 4.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -441.215666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.215666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.625191 (E_RNA) where: Base-Base interactions energy: -317.703 where: short stacking energy: -124.639 Base-Backbone interact. energy: -0.714 local terms energy: -132.207990 where: bonds (distance) C4'-P energy: -29.800 bonds (distance) P-C4' energy: -20.301 flat angles C4'-P-C4' energy: -29.566 flat angles P-C4'-P energy: -17.499 tors. eta vs tors. theta energy: -35.042 Dist. restrs. and SS energy: 9.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -465.510488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.510488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.591446 (E_RNA) where: Base-Base interactions energy: -328.109 where: short stacking energy: -122.588 Base-Backbone interact. energy: -0.023 local terms energy: -144.459748 where: bonds (distance) C4'-P energy: -28.636 bonds (distance) P-C4' energy: -30.530 flat angles C4'-P-C4' energy: -29.248 flat angles P-C4'-P energy: -21.011 tors. eta vs tors. theta energy: -35.034 Dist. restrs. and SS energy: 7.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -456.182489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.182489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.219195 (E_RNA) where: Base-Base interactions energy: -334.077 where: short stacking energy: -119.004 Base-Backbone interact. energy: -0.466 local terms energy: -126.675387 where: bonds (distance) C4'-P energy: -28.664 bonds (distance) P-C4' energy: -27.869 flat angles C4'-P-C4' energy: -21.413 flat angles P-C4'-P energy: -15.204 tors. eta vs tors. theta energy: -33.526 Dist. restrs. and SS energy: 5.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -406.772116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.772116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.197426 (E_RNA) where: Base-Base interactions energy: -294.529 where: short stacking energy: -107.740 Base-Backbone interact. energy: -1.347 local terms energy: -117.321711 where: bonds (distance) C4'-P energy: -19.180 bonds (distance) P-C4' energy: -27.752 flat angles C4'-P-C4' energy: -26.988 flat angles P-C4'-P energy: -13.874 tors. eta vs tors. theta energy: -29.528 Dist. restrs. and SS energy: 6.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -384.601501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.601501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.577039 (E_RNA) where: Base-Base interactions energy: -271.042 where: short stacking energy: -100.238 Base-Backbone interact. energy: -0.206 local terms energy: -124.328196 where: bonds (distance) C4'-P energy: -26.170 bonds (distance) P-C4' energy: -27.890 flat angles C4'-P-C4' energy: -25.008 flat angles P-C4'-P energy: -17.272 tors. eta vs tors. theta energy: -27.989 Dist. restrs. and SS energy: 10.976 (S_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: 11 Temperature: 0.900000 Total energy: -504.763033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.763033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.613362 (E_RNA) where: Base-Base interactions energy: -374.027 where: short stacking energy: -139.821 Base-Backbone interact. energy: -0.248 local terms energy: -136.338300 where: bonds (distance) C4'-P energy: -23.054 bonds (distance) P-C4' energy: -31.966 flat angles C4'-P-C4' energy: -28.852 flat angles P-C4'-P energy: -21.006 tors. eta vs tors. theta energy: -31.460 Dist. restrs. and SS energy: 5.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -554.047298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.047298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.447401 (E_RNA) where: Base-Base interactions energy: -403.972 where: short stacking energy: -149.667 Base-Backbone interact. energy: -0.229 local terms energy: -150.247028 where: bonds (distance) C4'-P energy: -31.145 bonds (distance) P-C4' energy: -28.547 flat angles C4'-P-C4' energy: -27.382 flat angles P-C4'-P energy: -19.778 tors. eta vs tors. theta energy: -43.396 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: 11 Temperature: 1.000000 Total energy: -481.552506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.552506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.373645 (E_RNA) where: Base-Base interactions energy: -361.439 where: short stacking energy: -135.673 Base-Backbone interact. energy: -0.353 local terms energy: -130.581600 where: bonds (distance) C4'-P energy: -23.512 bonds (distance) P-C4' energy: -30.966 flat angles C4'-P-C4' energy: -26.467 flat angles P-C4'-P energy: -15.418 tors. eta vs tors. theta energy: -34.219 Dist. restrs. and SS energy: 10.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -519.235474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.235474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.316865 (E_RNA) where: Base-Base interactions energy: -387.714 where: short stacking energy: -140.023 Base-Backbone interact. energy: -0.335 local terms energy: -136.267285 where: bonds (distance) C4'-P energy: -22.923 bonds (distance) P-C4' energy: -23.629 flat angles C4'-P-C4' energy: -27.246 flat angles P-C4'-P energy: -21.896 tors. eta vs tors. theta energy: -40.574 Dist. restrs. and SS energy: 5.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -419.471031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.471031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.682802 (E_RNA) where: Base-Base interactions energy: -303.764 where: short stacking energy: -108.713 Base-Backbone interact. energy: 1.967 local terms energy: -123.886111 where: bonds (distance) C4'-P energy: -26.694 bonds (distance) P-C4' energy: -28.402 flat angles C4'-P-C4' energy: -29.407 flat angles P-C4'-P energy: -18.045 tors. eta vs tors. theta energy: -21.338 Dist. restrs. and SS energy: 6.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -463.846709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.846709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.234970 (E_RNA) where: Base-Base interactions energy: -344.495 where: short stacking energy: -124.467 Base-Backbone interact. energy: 0.085 local terms energy: -127.824998 where: bonds (distance) C4'-P energy: -26.595 bonds (distance) P-C4' energy: -26.675 flat angles C4'-P-C4' energy: -26.707 flat angles P-C4'-P energy: -14.782 tors. eta vs tors. theta energy: -33.067 Dist. restrs. and SS energy: 8.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -454.642807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.642807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.531161 (E_RNA) where: Base-Base interactions energy: -327.609 where: short stacking energy: -134.905 Base-Backbone interact. energy: -0.314 local terms energy: -140.607602 where: bonds (distance) C4'-P energy: -24.253 bonds (distance) P-C4' energy: -27.628 flat angles C4'-P-C4' energy: -28.590 flat angles P-C4'-P energy: -20.507 tors. eta vs tors. theta energy: -39.629 Dist. restrs. and SS energy: 13.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -408.617469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.617469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.724951 (E_RNA) where: Base-Base interactions energy: -294.588 where: short stacking energy: -112.967 Base-Backbone interact. energy: -0.724 local terms energy: -128.413089 where: bonds (distance) C4'-P energy: -30.939 bonds (distance) P-C4' energy: -20.339 flat angles C4'-P-C4' energy: -29.788 flat angles P-C4'-P energy: -18.595 tors. eta vs tors. theta energy: -28.753 Dist. restrs. and SS energy: 15.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -460.966722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.966722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.486459 (E_RNA) where: Base-Base interactions energy: -345.852 where: short stacking energy: -135.263 Base-Backbone interact. energy: -0.110 local terms energy: -124.525084 where: bonds (distance) C4'-P energy: -22.981 bonds (distance) P-C4' energy: -21.432 flat angles C4'-P-C4' energy: -28.681 flat angles P-C4'-P energy: -10.673 tors. eta vs tors. theta energy: -40.758 Dist. restrs. and SS energy: 9.520 (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: 7 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -380.741020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.741020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.489498 (E_RNA) where: Base-Base interactions energy: -284.786 where: short stacking energy: -103.356 Base-Backbone interact. energy: -0.253 local terms energy: -108.450184 where: bonds (distance) C4'-P energy: -21.928 bonds (distance) P-C4' energy: -21.323 flat angles C4'-P-C4' energy: -24.335 flat angles P-C4'-P energy: -17.884 tors. eta vs tors. theta energy: -22.980 Dist. restrs. and SS energy: 12.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -554.375491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.375491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.541637 (E_RNA) where: Base-Base interactions energy: -408.248 where: short stacking energy: -158.883 Base-Backbone interact. energy: -0.390 local terms energy: -149.903045 where: bonds (distance) C4'-P energy: -25.722 bonds (distance) P-C4' energy: -30.589 flat angles C4'-P-C4' energy: -29.316 flat angles P-C4'-P energy: -21.878 tors. eta vs tors. theta energy: -42.398 Dist. restrs. and SS energy: 4.166 (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: 5 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -494.034614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.034614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.604762 (E_RNA) where: Base-Base interactions energy: -370.816 where: short stacking energy: -136.110 Base-Backbone interact. energy: -0.268 local terms energy: -127.520842 where: bonds (distance) C4'-P energy: -17.440 bonds (distance) P-C4' energy: -33.045 flat angles C4'-P-C4' energy: -25.401 flat angles P-C4'-P energy: -19.474 tors. eta vs tors. theta energy: -32.161 Dist. restrs. and SS energy: 4.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -534.173273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.173273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.134259 (E_RNA) where: Base-Base interactions energy: -402.406 where: short stacking energy: -153.689 Base-Backbone interact. energy: -0.186 local terms energy: -134.542364 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -26.707 flat angles C4'-P-C4' energy: -25.265 flat angles P-C4'-P energy: -18.127 tors. eta vs tors. theta energy: -40.247 Dist. restrs. and SS energy: 2.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -460.662850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.662850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.260146 (E_RNA) where: Base-Base interactions energy: -344.668 where: short stacking energy: -132.858 Base-Backbone interact. energy: -0.498 local terms energy: -122.094304 where: bonds (distance) C4'-P energy: -25.163 bonds (distance) P-C4' energy: -19.694 flat angles C4'-P-C4' energy: -32.089 flat angles P-C4'-P energy: -11.163 tors. eta vs tors. theta energy: -33.986 Dist. restrs. and SS energy: 6.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -473.255999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.255999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.552527 (E_RNA) where: Base-Base interactions energy: -348.994 where: short stacking energy: -139.736 Base-Backbone interact. energy: 6.886 local terms energy: -139.444999 where: bonds (distance) C4'-P energy: -25.781 bonds (distance) P-C4' energy: -24.800 flat angles C4'-P-C4' energy: -32.548 flat angles P-C4'-P energy: -17.166 tors. eta vs tors. theta energy: -39.150 Dist. restrs. and SS energy: 8.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -422.057065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.057065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.204034 (E_RNA) where: Base-Base interactions energy: -313.811 where: short stacking energy: -106.860 Base-Backbone interact. energy: 2.249 local terms energy: -116.641390 where: bonds (distance) C4'-P energy: -26.085 bonds (distance) P-C4' energy: -24.360 flat angles C4'-P-C4' energy: -27.489 flat angles P-C4'-P energy: -13.118 tors. eta vs tors. theta energy: -25.588 Dist. restrs. and SS energy: 6.147 (S_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: 12 Temperature: 1.200000 Total energy: -447.050922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.050922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.296628 (E_RNA) where: Base-Base interactions energy: -343.325 where: short stacking energy: -134.293 Base-Backbone interact. energy: -0.694 local terms energy: -114.277440 where: bonds (distance) C4'-P energy: -15.122 bonds (distance) P-C4' energy: -20.671 flat angles C4'-P-C4' energy: -27.554 flat angles P-C4'-P energy: -18.975 tors. eta vs tors. theta energy: -31.955 Dist. restrs. and SS energy: 11.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -435.791636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.791636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.630425 (E_RNA) where: Base-Base interactions energy: -307.477 where: short stacking energy: -125.340 Base-Backbone interact. energy: -1.100 local terms energy: -137.053965 where: bonds (distance) C4'-P energy: -32.265 bonds (distance) P-C4' energy: -30.451 flat angles C4'-P-C4' energy: -23.142 flat angles P-C4'-P energy: -17.096 tors. eta vs tors. theta energy: -34.099 Dist. restrs. and SS energy: 9.839 (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: 1 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -442.196847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.196847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.786629 (E_RNA) where: Base-Base interactions energy: -324.843 where: short stacking energy: -122.437 Base-Backbone interact. energy: 1.134 local terms energy: -126.077630 where: bonds (distance) C4'-P energy: -25.190 bonds (distance) P-C4' energy: -23.960 flat angles C4'-P-C4' energy: -21.844 flat angles P-C4'-P energy: -23.115 tors. eta vs tors. theta energy: -31.969 Dist. restrs. and SS energy: 7.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -379.944506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.944506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.341110 (E_RNA) where: Base-Base interactions energy: -293.798 where: short stacking energy: -114.391 Base-Backbone interact. energy: 1.838 local terms energy: -98.381270 where: bonds (distance) C4'-P energy: -15.196 bonds (distance) P-C4' energy: -19.285 flat angles C4'-P-C4' energy: -19.278 flat angles P-C4'-P energy: -13.414 tors. eta vs tors. theta energy: -31.208 Dist. restrs. and SS energy: 10.397 (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: 3 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -554.974126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.974126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.999623 (E_RNA) where: Base-Base interactions energy: -404.898 where: short stacking energy: -157.167 Base-Backbone interact. energy: -0.347 local terms energy: -153.754539 where: bonds (distance) C4'-P energy: -26.384 bonds (distance) P-C4' energy: -29.565 flat angles C4'-P-C4' energy: -26.872 flat angles P-C4'-P energy: -26.420 tors. eta vs tors. theta energy: -44.514 Dist. restrs. and SS energy: 4.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -553.819785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.819785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.746239 (E_RNA) where: Base-Base interactions energy: -419.349 where: short stacking energy: -160.059 Base-Backbone interact. energy: -0.028 local terms energy: -136.368973 where: bonds (distance) C4'-P energy: -22.379 bonds (distance) P-C4' energy: -22.236 flat angles C4'-P-C4' energy: -29.346 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -41.169 Dist. restrs. and SS energy: 1.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -482.260714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.260714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.287363 (E_RNA) where: Base-Base interactions energy: -356.212 where: short stacking energy: -135.266 Base-Backbone interact. energy: -0.197 local terms energy: -130.878720 where: bonds (distance) C4'-P energy: -27.235 bonds (distance) P-C4' energy: -25.124 flat angles C4'-P-C4' energy: -29.137 flat angles P-C4'-P energy: -15.822 tors. eta vs tors. theta energy: -33.560 Dist. restrs. and SS energy: 5.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -480.805235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.805235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.395918 (E_RNA) where: Base-Base interactions energy: -350.829 where: short stacking energy: -131.254 Base-Backbone interact. energy: -0.660 local terms energy: -136.906873 where: bonds (distance) C4'-P energy: -21.839 bonds (distance) P-C4' energy: -27.329 flat angles C4'-P-C4' energy: -29.840 flat angles P-C4'-P energy: -21.406 tors. eta vs tors. theta energy: -36.493 Dist. restrs. and SS energy: 7.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -480.656225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.656225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.662689 (E_RNA) where: Base-Base interactions energy: -364.687 where: short stacking energy: -139.929 Base-Backbone interact. energy: -0.908 local terms energy: -123.067856 where: bonds (distance) C4'-P energy: -22.451 bonds (distance) P-C4' energy: -26.168 flat angles C4'-P-C4' energy: -26.706 flat angles P-C4'-P energy: -14.651 tors. eta vs tors. theta energy: -33.091 Dist. restrs. and SS energy: 8.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -446.698715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.698715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.914276 (E_RNA) where: Base-Base interactions energy: -328.689 where: short stacking energy: -122.598 Base-Backbone interact. energy: -0.942 local terms energy: -127.283164 where: bonds (distance) C4'-P energy: -20.571 bonds (distance) P-C4' energy: -31.453 flat angles C4'-P-C4' energy: -27.738 flat angles P-C4'-P energy: -10.565 tors. eta vs tors. theta energy: -36.956 Dist. restrs. and SS energy: 10.216 (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: 2 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -401.140789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.140789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.932009 (E_RNA) where: Base-Base interactions energy: -299.081 where: short stacking energy: -107.673 Base-Backbone interact. energy: -0.579 local terms energy: -115.272258 where: bonds (distance) C4'-P energy: -23.809 bonds (distance) P-C4' energy: -24.180 flat angles C4'-P-C4' energy: -20.963 flat angles P-C4'-P energy: -18.939 tors. eta vs tors. theta energy: -27.381 Dist. restrs. and SS energy: 13.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -457.915885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.915885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.410847 (E_RNA) where: Base-Base interactions energy: -342.635 where: short stacking energy: -133.934 Base-Backbone interact. energy: -0.270 local terms energy: -125.506356 where: bonds (distance) C4'-P energy: -17.466 bonds (distance) P-C4' energy: -28.081 flat angles C4'-P-C4' energy: -27.307 flat angles P-C4'-P energy: -15.096 tors. eta vs tors. theta energy: -37.556 Dist. restrs. and SS energy: 10.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -416.705738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.705738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.463330 (E_RNA) where: Base-Base interactions energy: -311.271 where: short stacking energy: -122.930 Base-Backbone interact. energy: -0.446 local terms energy: -116.746288 where: bonds (distance) C4'-P energy: -23.278 bonds (distance) P-C4' energy: -20.201 flat angles C4'-P-C4' energy: -20.143 flat angles P-C4'-P energy: -16.940 tors. eta vs tors. theta energy: -36.183 Dist. restrs. and SS energy: 11.758 (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: 7 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -378.535194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.535194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.199733 (E_RNA) where: Base-Base interactions energy: -288.000 where: short stacking energy: -110.197 Base-Backbone interact. energy: 1.887 local terms energy: -102.362523 where: bonds (distance) C4'-P energy: -8.616 bonds (distance) P-C4' energy: -18.984 flat angles C4'-P-C4' energy: -24.942 flat angles P-C4'-P energy: -20.145 tors. eta vs tors. theta energy: -29.675 Dist. restrs. and SS energy: 9.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -568.529413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.529413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.278192 (E_RNA) where: Base-Base interactions energy: -417.656 where: short stacking energy: -158.468 Base-Backbone interact. energy: -0.039 local terms energy: -153.583741 where: bonds (distance) C4'-P energy: -18.634 bonds (distance) P-C4' energy: -35.244 flat angles C4'-P-C4' energy: -29.679 flat angles P-C4'-P energy: -26.209 tors. eta vs tors. theta energy: -43.818 Dist. restrs. and SS energy: 2.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -540.737658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.737658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.272856 (E_RNA) where: Base-Base interactions energy: -399.967 where: short stacking energy: -139.987 Base-Backbone interact. energy: 2.202 local terms energy: -143.508374 where: bonds (distance) C4'-P energy: -24.459 bonds (distance) P-C4' energy: -22.562 flat angles C4'-P-C4' energy: -33.997 flat angles P-C4'-P energy: -20.133 tors. eta vs tors. theta energy: -42.358 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -490.181931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.181931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.958987 (E_RNA) where: Base-Base interactions energy: -358.182 where: short stacking energy: -136.465 Base-Backbone interact. energy: 0.271 local terms energy: -137.047379 where: bonds (distance) C4'-P energy: -31.832 bonds (distance) P-C4' energy: -30.569 flat angles C4'-P-C4' energy: -30.433 flat angles P-C4'-P energy: -14.072 tors. eta vs tors. theta energy: -30.141 Dist. restrs. and SS energy: 4.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -493.675310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.675310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.658349 (E_RNA) where: Base-Base interactions energy: -362.000 where: short stacking energy: -138.965 Base-Backbone interact. energy: -1.653 local terms energy: -137.005514 where: bonds (distance) C4'-P energy: -26.273 bonds (distance) P-C4' energy: -20.924 flat angles C4'-P-C4' energy: -30.858 flat angles P-C4'-P energy: -20.681 tors. eta vs tors. theta energy: -38.270 Dist. restrs. and SS energy: 6.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -472.391849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.391849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.927061 (E_RNA) where: Base-Base interactions energy: -349.883 where: short stacking energy: -132.817 Base-Backbone interact. energy: -0.660 local terms energy: -127.383801 where: bonds (distance) C4'-P energy: -25.010 bonds (distance) P-C4' energy: -15.905 flat angles C4'-P-C4' energy: -30.606 flat angles P-C4'-P energy: -18.099 tors. eta vs tors. theta energy: -37.763 Dist. restrs. and SS energy: 5.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -448.819852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.819852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.473688 (E_RNA) where: Base-Base interactions energy: -324.262 where: short stacking energy: -127.580 Base-Backbone interact. energy: -1.037 local terms energy: -130.174707 where: bonds (distance) C4'-P energy: -25.720 bonds (distance) P-C4' energy: -29.088 flat angles C4'-P-C4' energy: -16.595 flat angles P-C4'-P energy: -23.618 tors. eta vs tors. theta energy: -35.153 Dist. restrs. and SS energy: 6.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -484.844917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.844917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.992408 (E_RNA) where: Base-Base interactions energy: -351.234 where: short stacking energy: -132.886 Base-Backbone interact. energy: -0.390 local terms energy: -140.368470 where: bonds (distance) C4'-P energy: -18.867 bonds (distance) P-C4' energy: -32.076 flat angles C4'-P-C4' energy: -31.330 flat angles P-C4'-P energy: -20.029 tors. eta vs tors. theta energy: -38.066 Dist. restrs. and SS energy: 7.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -406.927267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.927267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.912856 (E_RNA) where: Base-Base interactions energy: -296.901 where: short stacking energy: -120.383 Base-Backbone interact. energy: -0.202 local terms energy: -119.810198 where: bonds (distance) C4'-P energy: -26.478 bonds (distance) P-C4' energy: -24.268 flat angles C4'-P-C4' energy: -26.330 flat angles P-C4'-P energy: -17.718 tors. eta vs tors. theta energy: -25.016 Dist. restrs. and SS energy: 9.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -435.046578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.046578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.426113 (E_RNA) where: Base-Base interactions energy: -321.306 where: short stacking energy: -125.953 Base-Backbone interact. energy: -0.713 local terms energy: -121.407340 where: bonds (distance) C4'-P energy: -21.833 bonds (distance) P-C4' energy: -24.782 flat angles C4'-P-C4' energy: -24.433 flat angles P-C4'-P energy: -14.994 tors. eta vs tors. theta energy: -35.364 Dist. restrs. and SS energy: 8.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -393.513430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.513430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.385728 (E_RNA) where: Base-Base interactions energy: -282.118 where: short stacking energy: -105.933 Base-Backbone interact. energy: -0.513 local terms energy: -122.754797 where: bonds (distance) C4'-P energy: -22.604 bonds (distance) P-C4' energy: -21.043 flat angles C4'-P-C4' energy: -28.498 flat angles P-C4'-P energy: -22.254 tors. eta vs tors. theta energy: -28.355 Dist. restrs. and SS energy: 11.872 (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: 4 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -569.213755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.213755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.284466 (E_RNA) where: Base-Base interactions energy: -418.069 where: short stacking energy: -157.912 Base-Backbone interact. energy: -0.019 local terms energy: -153.197063 where: bonds (distance) C4'-P energy: -23.574 bonds (distance) P-C4' energy: -30.394 flat angles C4'-P-C4' energy: -27.228 flat angles P-C4'-P energy: -26.143 tors. eta vs tors. theta energy: -45.858 Dist. restrs. and SS energy: 2.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -545.825638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.825638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.181523 (E_RNA) where: Base-Base interactions energy: -398.101 where: short stacking energy: -148.536 Base-Backbone interact. energy: 2.032 local terms energy: -153.113320 where: bonds (distance) C4'-P energy: -28.339 bonds (distance) P-C4' energy: -28.894 flat angles C4'-P-C4' energy: -30.101 flat angles P-C4'-P energy: -22.832 tors. eta vs tors. theta energy: -42.948 Dist. restrs. and SS energy: 3.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -487.637047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.637047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.945089 (E_RNA) where: Base-Base interactions energy: -360.565 where: short stacking energy: -141.511 Base-Backbone interact. energy: -0.105 local terms energy: -134.274791 where: bonds (distance) C4'-P energy: -20.776 bonds (distance) P-C4' energy: -30.046 flat angles C4'-P-C4' energy: -30.503 flat angles P-C4'-P energy: -16.289 tors. eta vs tors. theta energy: -36.661 Dist. restrs. and SS energy: 7.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -472.043238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.043238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.384742 (E_RNA) where: Base-Base interactions energy: -344.810 where: short stacking energy: -137.559 Base-Backbone interact. energy: 0.839 local terms energy: -135.414504 where: bonds (distance) C4'-P energy: -23.417 bonds (distance) P-C4' energy: -27.540 flat angles C4'-P-C4' energy: -30.307 flat angles P-C4'-P energy: -19.120 tors. eta vs tors. theta energy: -35.030 Dist. restrs. and SS energy: 7.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -486.693847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.693847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.042433 (E_RNA) where: Base-Base interactions energy: -359.969 where: short stacking energy: -143.098 Base-Backbone interact. energy: -0.535 local terms energy: -136.539020 where: bonds (distance) C4'-P energy: -24.240 bonds (distance) P-C4' energy: -28.254 flat angles C4'-P-C4' energy: -23.181 flat angles P-C4'-P energy: -21.080 tors. eta vs tors. theta energy: -39.784 Dist. restrs. and SS energy: 10.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -490.798936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.798936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.908017 (E_RNA) where: Base-Base interactions energy: -353.729 where: short stacking energy: -132.252 Base-Backbone interact. energy: 0.696 local terms energy: -140.875193 where: bonds (distance) C4'-P energy: -20.609 bonds (distance) P-C4' energy: -30.581 flat angles C4'-P-C4' energy: -31.037 flat angles P-C4'-P energy: -19.505 tors. eta vs tors. theta energy: -39.142 Dist. restrs. and SS energy: 3.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -430.384785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.384785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.854099 (E_RNA) where: Base-Base interactions energy: -308.679 where: short stacking energy: -113.827 Base-Backbone interact. energy: 0.029 local terms energy: -129.203928 where: bonds (distance) C4'-P energy: -22.599 bonds (distance) P-C4' energy: -26.813 flat angles C4'-P-C4' energy: -25.416 flat angles P-C4'-P energy: -22.925 tors. eta vs tors. theta energy: -31.450 Dist. restrs. and SS energy: 7.469 (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: 9 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -468.393677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.393677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.469664 (E_RNA) where: Base-Base interactions energy: -355.198 where: short stacking energy: -141.336 Base-Backbone interact. energy: 0.745 local terms energy: -122.016501 where: bonds (distance) C4'-P energy: -26.867 bonds (distance) P-C4' energy: -19.583 flat angles C4'-P-C4' energy: -24.865 flat angles P-C4'-P energy: -16.008 tors. eta vs tors. theta energy: -34.694 Dist. restrs. and SS energy: 8.076 (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: 2 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -391.985403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.985403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.733823 (E_RNA) where: Base-Base interactions energy: -286.689 where: short stacking energy: -109.288 Base-Backbone interact. energy: -0.310 local terms energy: -122.734342 where: bonds (distance) C4'-P energy: -25.713 bonds (distance) P-C4' energy: -20.682 flat angles C4'-P-C4' energy: -27.121 flat angles P-C4'-P energy: -19.386 tors. eta vs tors. theta energy: -29.832 Dist. restrs. and SS energy: 17.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -405.370926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.370926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.038957 (E_RNA) where: Base-Base interactions energy: -295.203 where: short stacking energy: -107.430 Base-Backbone interact. energy: -0.227 local terms energy: -116.608746 where: bonds (distance) C4'-P energy: -26.976 bonds (distance) P-C4' energy: -25.791 flat angles C4'-P-C4' energy: -20.129 flat angles P-C4'-P energy: -10.011 tors. eta vs tors. theta energy: -33.702 Dist. restrs. and SS energy: 6.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -584.876122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.876122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.209489 (E_RNA) where: Base-Base interactions energy: -422.890 where: short stacking energy: -160.568 Base-Backbone interact. energy: -0.005 local terms energy: -162.314537 where: bonds (distance) C4'-P energy: -27.869 bonds (distance) P-C4' energy: -27.117 flat angles C4'-P-C4' energy: -34.628 flat angles P-C4'-P energy: -26.319 tors. eta vs tors. theta energy: -46.381 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -534.186784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.186784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.520204 (E_RNA) where: Base-Base interactions energy: -398.197 where: short stacking energy: -148.342 Base-Backbone interact. energy: 1.955 local terms energy: -140.278291 where: bonds (distance) C4'-P energy: -22.600 bonds (distance) P-C4' energy: -27.940 flat angles C4'-P-C4' energy: -25.317 flat angles P-C4'-P energy: -21.047 tors. eta vs tors. theta energy: -43.373 Dist. restrs. and SS energy: 2.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -476.400733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.400733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.469615 (E_RNA) where: Base-Base interactions energy: -345.005 where: short stacking energy: -138.394 Base-Backbone interact. energy: 0.236 local terms energy: -140.700650 where: bonds (distance) C4'-P energy: -26.288 bonds (distance) P-C4' energy: -30.419 flat angles C4'-P-C4' energy: -29.353 flat angles P-C4'-P energy: -18.947 tors. eta vs tors. theta energy: -35.694 Dist. restrs. and SS energy: 9.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -488.484753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.484753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.686672 (E_RNA) where: Base-Base interactions energy: -347.513 where: short stacking energy: -134.689 Base-Backbone interact. energy: -1.296 local terms energy: -143.877431 where: bonds (distance) C4'-P energy: -26.698 bonds (distance) P-C4' energy: -28.523 flat angles C4'-P-C4' energy: -30.713 flat angles P-C4'-P energy: -23.121 tors. eta vs tors. theta energy: -34.823 Dist. restrs. and SS energy: 4.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -487.839913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.839913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.727045 (E_RNA) where: Base-Base interactions energy: -365.709 where: short stacking energy: -143.199 Base-Backbone interact. energy: -0.093 local terms energy: -126.925108 where: bonds (distance) C4'-P energy: -23.432 bonds (distance) P-C4' energy: -21.949 flat angles C4'-P-C4' energy: -28.621 flat angles P-C4'-P energy: -16.463 tors. eta vs tors. theta energy: -36.461 Dist. restrs. and SS energy: 4.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -488.724388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.724388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.914988 (E_RNA) where: Base-Base interactions energy: -364.354 where: short stacking energy: -139.348 Base-Backbone interact. energy: -0.532 local terms energy: -134.029402 where: bonds (distance) C4'-P energy: -23.697 bonds (distance) P-C4' energy: -24.396 flat angles C4'-P-C4' energy: -26.897 flat angles P-C4'-P energy: -23.648 tors. eta vs tors. theta energy: -35.392 Dist. restrs. and SS energy: 10.191 (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: 16 Temperature: 1.200000 Total energy: -459.413832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.413832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.069996 (E_RNA) where: Base-Base interactions energy: -331.291 where: short stacking energy: -129.902 Base-Backbone interact. energy: -0.477 local terms energy: -138.301560 where: bonds (distance) C4'-P energy: -31.562 bonds (distance) P-C4' energy: -29.553 flat angles C4'-P-C4' energy: -25.871 flat angles P-C4'-P energy: -17.767 tors. eta vs tors. theta energy: -33.548 Dist. restrs. and SS energy: 10.656 (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: 8 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -438.941886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.941886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.572895 (E_RNA) where: Base-Base interactions energy: -323.457 where: short stacking energy: -117.489 Base-Backbone interact. energy: -1.008 local terms energy: -125.107667 where: bonds (distance) C4'-P energy: -22.600 bonds (distance) P-C4' energy: -27.684 flat angles C4'-P-C4' energy: -25.151 flat angles P-C4'-P energy: -19.395 tors. eta vs tors. theta energy: -30.277 Dist. restrs. and SS energy: 10.631 (S_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: 16 Temperature: 1.300000 Total energy: -404.557922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.557922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.085368 (E_RNA) where: Base-Base interactions energy: -291.980 where: short stacking energy: -112.248 Base-Backbone interact. energy: 0.526 local terms energy: -116.631515 where: bonds (distance) C4'-P energy: -20.277 bonds (distance) P-C4' energy: -28.807 flat angles C4'-P-C4' energy: -26.094 flat angles P-C4'-P energy: -14.575 tors. eta vs tors. theta energy: -26.880 Dist. restrs. and SS energy: 3.527 (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: 2 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -369.615962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.615962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.890141 (E_RNA) where: Base-Base interactions energy: -275.430 where: short stacking energy: -103.387 Base-Backbone interact. energy: -0.461 local terms energy: -111.999017 where: bonds (distance) C4'-P energy: -25.024 bonds (distance) P-C4' energy: -26.116 flat angles C4'-P-C4' energy: -14.890 flat angles P-C4'-P energy: -18.123 tors. eta vs tors. theta energy: -27.846 Dist. restrs. and SS energy: 18.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -581.316091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.316091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.408682 (E_RNA) where: Base-Base interactions energy: -432.187 where: short stacking energy: -164.718 Base-Backbone interact. energy: -0.327 local terms energy: -148.895626 where: bonds (distance) C4'-P energy: -22.624 bonds (distance) P-C4' energy: -26.429 flat angles C4'-P-C4' energy: -31.041 flat angles P-C4'-P energy: -24.495 tors. eta vs tors. theta energy: -44.307 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: 3 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -552.599516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.599516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.163751 (E_RNA) where: Base-Base interactions energy: -408.187 where: short stacking energy: -150.167 Base-Backbone interact. energy: -0.527 local terms energy: -144.450423 where: bonds (distance) C4'-P energy: -30.118 bonds (distance) P-C4' energy: -26.521 flat angles C4'-P-C4' energy: -30.387 flat angles P-C4'-P energy: -16.226 tors. eta vs tors. theta energy: -41.199 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: 3, replica: 5 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -489.587076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.587076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.737967 (E_RNA) where: Base-Base interactions energy: -363.088 where: short stacking energy: -139.693 Base-Backbone interact. energy: 0.275 local terms energy: -134.961271 where: bonds (distance) C4'-P energy: -22.749 bonds (distance) P-C4' energy: -29.613 flat angles C4'-P-C4' energy: -27.093 flat angles P-C4'-P energy: -20.772 tors. eta vs tors. theta energy: -34.734 Dist. restrs. and SS energy: 8.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -505.757220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.757220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.097717 (E_RNA) where: Base-Base interactions energy: -376.238 where: short stacking energy: -152.290 Base-Backbone interact. energy: -0.093 local terms energy: -134.766932 where: bonds (distance) C4'-P energy: -23.238 bonds (distance) P-C4' energy: -27.957 flat angles C4'-P-C4' energy: -29.767 flat angles P-C4'-P energy: -17.920 tors. eta vs tors. theta energy: -35.885 Dist. restrs. and SS energy: 5.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -472.318351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.318351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.602067 (E_RNA) where: Base-Base interactions energy: -345.687 where: short stacking energy: -127.482 Base-Backbone interact. energy: -0.809 local terms energy: -131.106071 where: bonds (distance) C4'-P energy: -28.146 bonds (distance) P-C4' energy: -27.405 flat angles C4'-P-C4' energy: -25.546 flat angles P-C4'-P energy: -17.099 tors. eta vs tors. theta energy: -32.909 Dist. restrs. and SS energy: 5.284 (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: 10 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -506.748040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.748040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.820273 (E_RNA) where: Base-Base interactions energy: -375.448 where: short stacking energy: -134.250 Base-Backbone interact. energy: -0.290 local terms energy: -138.082747 where: bonds (distance) C4'-P energy: -31.077 bonds (distance) P-C4' energy: -28.113 flat angles C4'-P-C4' energy: -27.860 flat angles P-C4'-P energy: -13.859 tors. eta vs tors. theta energy: -37.173 Dist. restrs. and SS energy: 7.072 (S_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: 17 Temperature: 1.200000 Total energy: -473.053311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.053311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.551217 (E_RNA) where: Base-Base interactions energy: -349.348 where: short stacking energy: -131.488 Base-Backbone interact. energy: -0.408 local terms energy: -131.794933 where: bonds (distance) C4'-P energy: -16.730 bonds (distance) P-C4' energy: -30.562 flat angles C4'-P-C4' energy: -25.980 flat angles P-C4'-P energy: -21.109 tors. eta vs tors. theta energy: -37.413 Dist. restrs. and SS energy: 8.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -467.108300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.108300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.818252 (E_RNA) where: Base-Base interactions energy: -334.451 where: short stacking energy: -130.663 Base-Backbone interact. energy: -2.106 local terms energy: -140.260690 where: bonds (distance) C4'-P energy: -25.135 bonds (distance) P-C4' energy: -29.210 flat angles C4'-P-C4' energy: -25.225 flat angles P-C4'-P energy: -25.183 tors. eta vs tors. theta energy: -35.508 Dist. restrs. and SS energy: 9.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -391.227788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.227788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.165087 (E_RNA) where: Base-Base interactions energy: -284.117 where: short stacking energy: -113.250 Base-Backbone interact. energy: -0.110 local terms energy: -111.938319 where: bonds (distance) C4'-P energy: -13.543 bonds (distance) P-C4' energy: -26.754 flat angles C4'-P-C4' energy: -21.567 flat angles P-C4'-P energy: -21.494 tors. eta vs tors. theta energy: -28.580 Dist. restrs. and SS energy: 4.937 (S_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: 17 Temperature: 1.350000 Total energy: -386.922959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.922959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.335277 (E_RNA) where: Base-Base interactions energy: -282.240 where: short stacking energy: -108.368 Base-Backbone interact. energy: 0.054 local terms energy: -113.149735 where: bonds (distance) C4'-P energy: -15.373 bonds (distance) P-C4' energy: -29.192 flat angles C4'-P-C4' energy: -23.386 flat angles P-C4'-P energy: -16.237 tors. eta vs tors. theta energy: -28.961 Dist. restrs. and SS energy: 8.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -590.513015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.513015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.587715 (E_RNA) where: Base-Base interactions energy: -426.733 where: short stacking energy: -161.716 Base-Backbone interact. energy: -0.043 local terms energy: -163.811531 where: bonds (distance) C4'-P energy: -30.751 bonds (distance) P-C4' energy: -26.600 flat angles C4'-P-C4' energy: -33.405 flat angles P-C4'-P energy: -28.113 tors. eta vs tors. theta energy: -44.942 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -543.327447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.327447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.797245 (E_RNA) where: Base-Base interactions energy: -410.558 where: short stacking energy: -151.590 Base-Backbone interact. energy: -0.342 local terms energy: -134.897440 where: bonds (distance) C4'-P energy: -19.901 bonds (distance) P-C4' energy: -21.606 flat angles C4'-P-C4' energy: -29.277 flat angles P-C4'-P energy: -19.559 tors. eta vs tors. theta energy: -44.555 Dist. restrs. and SS energy: 2.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -504.645867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.645867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.014430 (E_RNA) where: Base-Base interactions energy: -369.279 where: short stacking energy: -142.712 Base-Backbone interact. energy: -0.045 local terms energy: -137.689966 where: bonds (distance) C4'-P energy: -23.357 bonds (distance) P-C4' energy: -26.944 flat angles C4'-P-C4' energy: -30.372 flat angles P-C4'-P energy: -20.991 tors. eta vs tors. theta energy: -36.026 Dist. restrs. and SS energy: 2.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -491.818709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.818709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.884600 (E_RNA) where: Base-Base interactions energy: -366.302 where: short stacking energy: -141.748 Base-Backbone interact. energy: 4.235 local terms energy: -137.818364 where: bonds (distance) C4'-P energy: -25.302 bonds (distance) P-C4' energy: -28.063 flat angles C4'-P-C4' energy: -29.407 flat angles P-C4'-P energy: -15.104 tors. eta vs tors. theta energy: -39.941 Dist. restrs. and SS energy: 8.066 (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: 18 Temperature: 1.100000 Total energy: -490.940789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.940789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.893648 (E_RNA) where: Base-Base interactions energy: -369.322 where: short stacking energy: -138.929 Base-Backbone interact. energy: 0.496 local terms energy: -132.067968 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -20.199 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -18.420 tors. eta vs tors. theta energy: -38.664 Dist. restrs. and SS energy: 9.953 (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: 6 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -456.426951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.426951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.779285 (E_RNA) where: Base-Base interactions energy: -343.444 where: short stacking energy: -122.488 Base-Backbone interact. energy: -0.137 local terms energy: -119.197667 where: bonds (distance) C4'-P energy: -23.138 bonds (distance) P-C4' energy: -22.057 flat angles C4'-P-C4' energy: -25.196 flat angles P-C4'-P energy: -14.455 tors. eta vs tors. theta energy: -34.352 Dist. restrs. and SS energy: 6.352 (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: 8 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -468.117446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.117446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.662633 (E_RNA) where: Base-Base interactions energy: -348.284 where: short stacking energy: -126.541 Base-Backbone interact. energy: 1.407 local terms energy: -127.785035 where: bonds (distance) C4'-P energy: -22.753 bonds (distance) P-C4' energy: -24.009 flat angles C4'-P-C4' energy: -25.949 flat angles P-C4'-P energy: -20.012 tors. eta vs tors. theta energy: -35.062 Dist. restrs. and SS energy: 6.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -463.766411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.766411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.530609 (E_RNA) where: Base-Base interactions energy: -346.199 where: short stacking energy: -133.004 Base-Backbone interact. energy: -1.095 local terms energy: -124.236575 where: bonds (distance) C4'-P energy: -19.261 bonds (distance) P-C4' energy: -26.031 flat angles C4'-P-C4' energy: -26.557 flat angles P-C4'-P energy: -15.565 tors. eta vs tors. theta energy: -36.822 Dist. restrs. and SS energy: 7.764 (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: 7 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -406.013211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.013211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.446094 (E_RNA) where: Base-Base interactions energy: -307.789 where: short stacking energy: -109.841 Base-Backbone interact. energy: -0.764 local terms energy: -111.892420 where: bonds (distance) C4'-P energy: -10.603 bonds (distance) P-C4' energy: -29.305 flat angles C4'-P-C4' energy: -30.076 flat angles P-C4'-P energy: -12.885 tors. eta vs tors. theta energy: -29.023 Dist. restrs. and SS energy: 14.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -373.995844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.995844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.633384 (E_RNA) where: Base-Base interactions energy: -287.000 where: short stacking energy: -107.630 Base-Backbone interact. energy: -0.608 local terms energy: -102.025679 where: bonds (distance) C4'-P energy: -16.658 bonds (distance) P-C4' energy: -13.879 flat angles C4'-P-C4' energy: -31.679 flat angles P-C4'-P energy: -10.916 tors. eta vs tors. theta energy: -28.893 Dist. restrs. and SS energy: 15.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -582.751136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.751136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.190203 (E_RNA) where: Base-Base interactions energy: -425.353 where: short stacking energy: -159.643 Base-Backbone interact. energy: -0.280 local terms energy: -157.557559 where: bonds (distance) C4'-P energy: -29.973 bonds (distance) P-C4' energy: -30.528 flat angles C4'-P-C4' energy: -29.527 flat angles P-C4'-P energy: -22.021 tors. eta vs tors. theta energy: -45.508 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -552.201771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.201771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.469954 (E_RNA) where: Base-Base interactions energy: -395.599 where: short stacking energy: -146.843 Base-Backbone interact. energy: 2.072 local terms energy: -158.942842 where: bonds (distance) C4'-P energy: -33.244 bonds (distance) P-C4' energy: -31.783 flat angles C4'-P-C4' energy: -27.081 flat angles P-C4'-P energy: -22.669 tors. eta vs tors. theta energy: -44.167 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -504.359082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.359082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.609192 (E_RNA) where: Base-Base interactions energy: -364.720 where: short stacking energy: -136.152 Base-Backbone interact. energy: -0.090 local terms energy: -141.799002 where: bonds (distance) C4'-P energy: -27.794 bonds (distance) P-C4' energy: -32.337 flat angles C4'-P-C4' energy: -31.021 flat angles P-C4'-P energy: -17.502 tors. eta vs tors. theta energy: -33.145 Dist. restrs. and SS energy: 2.250 (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: 10 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -514.423810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.423810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.930837 (E_RNA) where: Base-Base interactions energy: -374.723 where: short stacking energy: -146.288 Base-Backbone interact. energy: -0.651 local terms energy: -142.556127 where: bonds (distance) C4'-P energy: -25.042 bonds (distance) P-C4' energy: -25.517 flat angles C4'-P-C4' energy: -30.089 flat angles P-C4'-P energy: -24.619 tors. eta vs tors. theta energy: -37.290 Dist. restrs. and SS energy: 3.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -481.759243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.759243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.371327 (E_RNA) where: Base-Base interactions energy: -355.268 where: short stacking energy: -134.218 Base-Backbone interact. energy: 2.683 local terms energy: -134.786685 where: bonds (distance) C4'-P energy: -23.109 bonds (distance) P-C4' energy: -29.062 flat angles C4'-P-C4' energy: -29.551 flat angles P-C4'-P energy: -18.877 tors. eta vs tors. theta energy: -34.188 Dist. restrs. and SS energy: 5.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -453.281239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.281239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.932191 (E_RNA) where: Base-Base interactions energy: -332.591 where: short stacking energy: -122.641 Base-Backbone interact. energy: -0.034 local terms energy: -127.307200 where: bonds (distance) C4'-P energy: -23.702 bonds (distance) P-C4' energy: -27.237 flat angles C4'-P-C4' energy: -25.466 flat angles P-C4'-P energy: -21.338 tors. eta vs tors. theta energy: -29.565 Dist. restrs. and SS energy: 6.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -465.346168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.346168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.117669 (E_RNA) where: Base-Base interactions energy: -334.532 where: short stacking energy: -126.247 Base-Backbone interact. energy: -1.358 local terms energy: -138.227577 where: bonds (distance) C4'-P energy: -30.317 bonds (distance) P-C4' energy: -25.102 flat angles C4'-P-C4' energy: -28.339 flat angles P-C4'-P energy: -19.970 tors. eta vs tors. theta energy: -34.499 Dist. restrs. and SS energy: 8.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -458.055799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.055799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.443597 (E_RNA) where: Base-Base interactions energy: -333.053 where: short stacking energy: -125.739 Base-Backbone interact. energy: -0.172 local terms energy: -137.218423 where: bonds (distance) C4'-P energy: -30.552 bonds (distance) P-C4' energy: -21.090 flat angles C4'-P-C4' energy: -25.765 flat angles P-C4'-P energy: -24.371 tors. eta vs tors. theta energy: -35.441 Dist. restrs. and SS energy: 12.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -405.993563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.993563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.413545 (E_RNA) where: Base-Base interactions energy: -299.097 where: short stacking energy: -103.591 Base-Backbone interact. energy: -1.185 local terms energy: -112.131458 where: bonds (distance) C4'-P energy: -22.503 bonds (distance) P-C4' energy: -27.850 flat angles C4'-P-C4' energy: -21.624 flat angles P-C4'-P energy: -15.486 tors. eta vs tors. theta energy: -24.668 Dist. restrs. and SS energy: 6.420 (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: 2 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -365.121197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.121197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.667755 (E_RNA) where: Base-Base interactions energy: -279.896 where: short stacking energy: -106.415 Base-Backbone interact. energy: -0.299 local terms energy: -93.017878 where: bonds (distance) C4'-P energy: -11.333 bonds (distance) P-C4' energy: -20.735 flat angles C4'-P-C4' energy: -20.729 flat angles P-C4'-P energy: -13.327 tors. eta vs tors. theta energy: -26.893 Dist. restrs. and SS energy: 7.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.545 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -559.269175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.269175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.747395 (E_RNA) where: Base-Base interactions energy: -410.743 where: short stacking energy: -152.413 Base-Backbone interact. energy: 2.207 local terms energy: -151.430914 where: bonds (distance) C4'-P energy: -31.949 bonds (distance) P-C4' energy: -23.550 flat angles C4'-P-C4' energy: -30.677 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: -42.931 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -568.251537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.251537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.632940 (E_RNA) where: Base-Base interactions energy: -420.531 where: short stacking energy: -151.612 Base-Backbone interact. energy: -0.092 local terms energy: -148.010032 where: bonds (distance) C4'-P energy: -26.980 bonds (distance) P-C4' energy: -28.024 flat angles C4'-P-C4' energy: -28.572 flat angles P-C4'-P energy: -22.143 tors. eta vs tors. theta energy: -42.292 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -509.757956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.757956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.489961 (E_RNA) where: Base-Base interactions energy: -385.969 where: short stacking energy: -146.621 Base-Backbone interact. energy: -0.367 local terms energy: -131.153383 where: bonds (distance) C4'-P energy: -19.495 bonds (distance) P-C4' energy: -23.028 flat angles C4'-P-C4' energy: -26.207 flat angles P-C4'-P energy: -21.635 tors. eta vs tors. theta energy: -40.787 Dist. restrs. and SS energy: 7.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -501.320451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.320451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.016734 (E_RNA) where: Base-Base interactions energy: -373.964 where: short stacking energy: -141.417 Base-Backbone interact. energy: 0.082 local terms energy: -129.338468 where: bonds (distance) C4'-P energy: -21.308 bonds (distance) P-C4' energy: -24.624 flat angles C4'-P-C4' energy: -31.902 flat angles P-C4'-P energy: -19.404 tors. eta vs tors. theta energy: -32.100 Dist. restrs. and SS energy: 1.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -476.209715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.209715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.781957 (E_RNA) where: Base-Base interactions energy: -348.349 where: short stacking energy: -139.456 Base-Backbone interact. energy: 1.291 local terms energy: -137.723875 where: bonds (distance) C4'-P energy: -29.217 bonds (distance) P-C4' energy: -26.775 flat angles C4'-P-C4' energy: -23.974 flat angles P-C4'-P energy: -20.884 tors. eta vs tors. theta energy: -36.874 Dist. restrs. and SS energy: 8.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -471.619043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.619043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.637948 (E_RNA) where: Base-Base interactions energy: -340.511 where: short stacking energy: -129.184 Base-Backbone interact. energy: -0.262 local terms energy: -138.864921 where: bonds (distance) C4'-P energy: -25.359 bonds (distance) P-C4' energy: -29.178 flat angles C4'-P-C4' energy: -31.836 flat angles P-C4'-P energy: -15.721 tors. eta vs tors. theta energy: -36.772 Dist. restrs. and SS energy: 8.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -489.282070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.282070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.004160 (E_RNA) where: Base-Base interactions energy: -365.424 where: short stacking energy: -139.056 Base-Backbone interact. energy: -0.772 local terms energy: -128.612547 where: bonds (distance) C4'-P energy: -23.357 bonds (distance) P-C4' energy: -20.140 flat angles C4'-P-C4' energy: -29.784 flat angles P-C4'-P energy: -20.368 tors. eta vs tors. theta energy: -34.964 Dist. restrs. and SS energy: 3.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.804 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -468.166695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.166695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.633048 (E_RNA) where: Base-Base interactions energy: -347.865 where: short stacking energy: -135.547 Base-Backbone interact. energy: -0.706 local terms energy: -135.062089 where: bonds (distance) C4'-P energy: -30.164 bonds (distance) P-C4' energy: -26.386 flat angles C4'-P-C4' energy: -25.867 flat angles P-C4'-P energy: -16.287 tors. eta vs tors. theta energy: -36.358 Dist. restrs. and SS energy: 15.466 (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: 7 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -393.061019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.061019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.572200 (E_RNA) where: Base-Base interactions energy: -289.555 where: short stacking energy: -105.974 Base-Backbone interact. energy: 1.320 local terms energy: -112.336882 where: bonds (distance) C4'-P energy: -22.418 bonds (distance) P-C4' energy: -20.793 flat angles C4'-P-C4' energy: -23.149 flat angles P-C4'-P energy: -13.935 tors. eta vs tors. theta energy: -32.041 Dist. restrs. and SS energy: 7.511 (S_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: 20 Temperature: 1.350000 Total energy: -355.870840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.870840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.852541 (E_RNA) where: Base-Base interactions energy: -259.094 where: short stacking energy: -103.617 Base-Backbone interact. energy: -0.818 local terms energy: -113.177175 where: bonds (distance) C4'-P energy: -21.337 bonds (distance) P-C4' energy: -25.178 flat angles C4'-P-C4' energy: -25.254 flat angles P-C4'-P energy: -11.465 tors. eta vs tors. theta energy: -29.944 Dist. restrs. and SS energy: 15.982 (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: 3 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -551.237607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.237607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.104950 (E_RNA) where: Base-Base interactions energy: -400.164 where: short stacking energy: -150.759 Base-Backbone interact. energy: -0.537 local terms energy: -154.404220 where: bonds (distance) C4'-P energy: -29.498 bonds (distance) P-C4' energy: -32.530 flat angles C4'-P-C4' energy: -28.028 flat angles P-C4'-P energy: -22.311 tors. eta vs tors. theta energy: -42.037 Dist. restrs. and SS energy: 3.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -572.318976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.318976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.453026 (E_RNA) where: Base-Base interactions energy: -422.739 where: short stacking energy: -155.284 Base-Backbone interact. energy: -0.142 local terms energy: -149.684115 where: bonds (distance) C4'-P energy: -21.357 bonds (distance) P-C4' energy: -29.012 flat angles C4'-P-C4' energy: -30.826 flat angles P-C4'-P energy: -22.388 tors. eta vs tors. theta energy: -46.101 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -526.455940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.455940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.306106 (E_RNA) where: Base-Base interactions energy: -383.816 where: short stacking energy: -149.125 Base-Backbone interact. energy: -1.113 local terms energy: -149.377165 where: bonds (distance) C4'-P energy: -28.244 bonds (distance) P-C4' energy: -26.285 flat angles C4'-P-C4' energy: -33.070 flat angles P-C4'-P energy: -19.144 tors. eta vs tors. theta energy: -42.634 Dist. restrs. and SS energy: 7.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -503.155258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.155258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.757928 (E_RNA) where: Base-Base interactions energy: -370.013 where: short stacking energy: -139.978 Base-Backbone interact. energy: -0.010 local terms energy: -135.734718 where: bonds (distance) C4'-P energy: -26.193 bonds (distance) P-C4' energy: -28.853 flat angles C4'-P-C4' energy: -28.318 flat angles P-C4'-P energy: -18.982 tors. eta vs tors. theta energy: -33.389 Dist. restrs. and SS energy: 2.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -505.368655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.368655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.350564 (E_RNA) where: Base-Base interactions energy: -378.354 where: short stacking energy: -142.021 Base-Backbone interact. energy: 0.642 local terms energy: -134.638294 where: bonds (distance) C4'-P energy: -23.336 bonds (distance) P-C4' energy: -22.209 flat angles C4'-P-C4' energy: -29.844 flat angles P-C4'-P energy: -18.938 tors. eta vs tors. theta energy: -40.311 Dist. restrs. and SS energy: 6.982 (S_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: -503.656764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.656764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.944354 (E_RNA) where: Base-Base interactions energy: -372.140 where: short stacking energy: -137.781 Base-Backbone interact. energy: 0.502 local terms energy: -133.382703 where: bonds (distance) C4'-P energy: -23.191 bonds (distance) P-C4' energy: -23.010 flat angles C4'-P-C4' energy: -31.136 flat angles P-C4'-P energy: -21.065 tors. eta vs tors. theta energy: -34.980 Dist. restrs. and SS energy: 1.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -442.189046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.189046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.529767 (E_RNA) where: Base-Base interactions energy: -320.787 where: short stacking energy: -120.842 Base-Backbone interact. energy: 0.121 local terms energy: -126.863403 where: bonds (distance) C4'-P energy: -29.548 bonds (distance) P-C4' energy: -22.724 flat angles C4'-P-C4' energy: -27.186 flat angles P-C4'-P energy: -19.367 tors. eta vs tors. theta energy: -28.039 Dist. restrs. and SS energy: 5.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -471.195942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.195942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.926962 (E_RNA) where: Base-Base interactions energy: -346.861 where: short stacking energy: -135.743 Base-Backbone interact. energy: -1.423 local terms energy: -129.643233 where: bonds (distance) C4'-P energy: -18.538 bonds (distance) P-C4' energy: -25.862 flat angles C4'-P-C4' energy: -28.998 flat angles P-C4'-P energy: -16.770 tors. eta vs tors. theta energy: -39.475 Dist. restrs. and SS energy: 6.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -382.079964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.079964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.137198 (E_RNA) where: Base-Base interactions energy: -269.284 where: short stacking energy: -91.054 Base-Backbone interact. energy: 0.106 local terms energy: -118.958911 where: bonds (distance) C4'-P energy: -18.118 bonds (distance) P-C4' energy: -30.713 flat angles C4'-P-C4' energy: -24.031 flat angles P-C4'-P energy: -20.360 tors. eta vs tors. theta energy: -25.736 Dist. restrs. and SS energy: 6.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -373.396219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.396219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.023890 (E_RNA) where: Base-Base interactions energy: -275.734 where: short stacking energy: -102.059 Base-Backbone interact. energy: -0.924 local terms energy: -109.419803 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -20.917 flat angles C4'-P-C4' energy: -20.729 flat angles P-C4'-P energy: -16.333 tors. eta vs tors. theta energy: -25.847 Dist. restrs. and SS energy: 12.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -588.708011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.708011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.199231 (E_RNA) where: Base-Base interactions energy: -424.429 where: short stacking energy: -155.733 Base-Backbone interact. energy: -0.231 local terms energy: -164.634702 where: bonds (distance) C4'-P energy: -32.943 bonds (distance) P-C4' energy: -30.847 flat angles C4'-P-C4' energy: -29.876 flat angles P-C4'-P energy: -24.389 tors. eta vs tors. theta energy: -46.579 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -552.369449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.369449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.150292 (E_RNA) where: Base-Base interactions energy: -409.066 where: short stacking energy: -156.641 Base-Backbone interact. energy: -0.717 local terms energy: -146.643444 where: bonds (distance) C4'-P energy: -29.712 bonds (distance) P-C4' energy: -26.264 flat angles C4'-P-C4' energy: -24.800 flat angles P-C4'-P energy: -20.982 tors. eta vs tors. theta energy: -44.885 Dist. restrs. and SS energy: 3.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -535.343443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.343443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.106755 (E_RNA) where: Base-Base interactions energy: -394.598 where: short stacking energy: -153.880 Base-Backbone interact. energy: -0.534 local terms energy: -143.975484 where: bonds (distance) C4'-P energy: -20.438 bonds (distance) P-C4' energy: -35.305 flat angles C4'-P-C4' energy: -25.515 flat angles P-C4'-P energy: -20.544 tors. eta vs tors. theta energy: -42.173 Dist. restrs. and SS energy: 3.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -505.175787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.175787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.648704 (E_RNA) where: Base-Base interactions energy: -369.055 where: short stacking energy: -139.683 Base-Backbone interact. energy: -0.088 local terms energy: -139.505825 where: bonds (distance) C4'-P energy: -25.846 bonds (distance) P-C4' energy: -23.998 flat angles C4'-P-C4' energy: -30.762 flat angles P-C4'-P energy: -20.580 tors. eta vs tors. theta energy: -38.320 Dist. restrs. and SS energy: 3.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -520.082305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.082305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.770648 (E_RNA) where: Base-Base interactions energy: -382.207 where: short stacking energy: -152.241 Base-Backbone interact. energy: 1.257 local terms energy: -141.821402 where: bonds (distance) C4'-P energy: -27.066 bonds (distance) P-C4' energy: -26.975 flat angles C4'-P-C4' energy: -26.123 flat angles P-C4'-P energy: -22.026 tors. eta vs tors. theta energy: -39.631 Dist. restrs. and SS energy: 2.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -488.485542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.485542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.684589 (E_RNA) where: Base-Base interactions energy: -357.634 where: short stacking energy: -132.636 Base-Backbone interact. energy: 0.927 local terms energy: -138.976759 where: bonds (distance) C4'-P energy: -18.564 bonds (distance) P-C4' energy: -30.014 flat angles C4'-P-C4' energy: -29.660 flat angles P-C4'-P energy: -22.333 tors. eta vs tors. theta energy: -38.406 Dist. restrs. and SS energy: 7.199 (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: 8 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -471.333140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.333140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.786804 (E_RNA) where: Base-Base interactions energy: -350.533 where: short stacking energy: -130.678 Base-Backbone interact. energy: -2.031 local terms energy: -128.222402 where: bonds (distance) C4'-P energy: -26.627 bonds (distance) P-C4' energy: -19.609 flat angles C4'-P-C4' energy: -27.817 flat angles P-C4'-P energy: -19.873 tors. eta vs tors. theta energy: -34.296 Dist. restrs. and SS energy: 9.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -457.283523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.283523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.575416 (E_RNA) where: Base-Base interactions energy: -334.385 where: short stacking energy: -118.852 Base-Backbone interact. energy: 6.753 local terms energy: -132.943904 where: bonds (distance) C4'-P energy: -23.557 bonds (distance) P-C4' energy: -24.628 flat angles C4'-P-C4' energy: -28.786 flat angles P-C4'-P energy: -21.243 tors. eta vs tors. theta energy: -34.730 Dist. restrs. and SS energy: 3.292 (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: 2 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -397.569656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.569656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.531527 (E_RNA) where: Base-Base interactions energy: -284.445 where: short stacking energy: -101.535 Base-Backbone interact. energy: 3.451 local terms energy: -129.654049 where: bonds (distance) C4'-P energy: -27.790 bonds (distance) P-C4' energy: -28.451 flat angles C4'-P-C4' energy: -25.870 flat angles P-C4'-P energy: -19.766 tors. eta vs tors. theta energy: -27.777 Dist. restrs. and SS energy: 12.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -392.399467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.399467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.009196 (E_RNA) where: Base-Base interactions energy: -300.124 where: short stacking energy: -112.081 Base-Backbone interact. energy: -0.043 local terms energy: -99.842187 where: bonds (distance) C4'-P energy: -6.760 bonds (distance) P-C4' energy: -24.535 flat angles C4'-P-C4' energy: -24.172 flat angles P-C4'-P energy: -13.173 tors. eta vs tors. theta energy: -31.201 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: 1, replica: 4 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -585.693294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.693294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.954356 (E_RNA) where: Base-Base interactions energy: -428.954 where: short stacking energy: -162.746 Base-Backbone interact. energy: -0.203 local terms energy: -157.214267 where: bonds (distance) C4'-P energy: -28.566 bonds (distance) P-C4' energy: -29.841 flat angles C4'-P-C4' energy: -29.918 flat angles P-C4'-P energy: -24.700 tors. eta vs tors. theta energy: -44.189 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.418 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -548.070288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.070288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.624272 (E_RNA) where: Base-Base interactions energy: -404.175 where: short stacking energy: -150.929 Base-Backbone interact. energy: -0.805 local terms energy: -146.644140 where: bonds (distance) C4'-P energy: -27.004 bonds (distance) P-C4' energy: -28.953 flat angles C4'-P-C4' energy: -28.608 flat angles P-C4'-P energy: -18.726 tors. eta vs tors. theta energy: -43.353 Dist. restrs. and SS energy: 3.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -553.752475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.752475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.339633 (E_RNA) where: Base-Base interactions energy: -407.826 where: short stacking energy: -152.466 Base-Backbone interact. energy: -0.381 local terms energy: -150.132074 where: bonds (distance) C4'-P energy: -29.335 bonds (distance) P-C4' energy: -30.689 flat angles C4'-P-C4' energy: -30.310 flat angles P-C4'-P energy: -19.040 tors. eta vs tors. theta energy: -40.758 Dist. restrs. and SS energy: 4.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -520.264195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.264195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.685102 (E_RNA) where: Base-Base interactions energy: -379.903 where: short stacking energy: -145.116 Base-Backbone interact. energy: -0.016 local terms energy: -143.765589 where: bonds (distance) C4'-P energy: -25.229 bonds (distance) P-C4' energy: -24.120 flat angles C4'-P-C4' energy: -30.695 flat angles P-C4'-P energy: -21.487 tors. eta vs tors. theta energy: -42.235 Dist. restrs. and SS energy: 3.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -500.619406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.619406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.096950 (E_RNA) where: Base-Base interactions energy: -366.419 where: short stacking energy: -144.482 Base-Backbone interact. energy: -0.011 local terms energy: -137.666791 where: bonds (distance) C4'-P energy: -23.745 bonds (distance) P-C4' energy: -27.829 flat angles C4'-P-C4' energy: -31.989 flat angles P-C4'-P energy: -18.438 tors. eta vs tors. theta energy: -35.666 Dist. restrs. and SS energy: 3.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -471.731581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.731581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.714560 (E_RNA) where: Base-Base interactions energy: -347.691 where: short stacking energy: -129.459 Base-Backbone interact. energy: -0.041 local terms energy: -128.982003 where: bonds (distance) C4'-P energy: -23.915 bonds (distance) P-C4' energy: -24.818 flat angles C4'-P-C4' energy: -27.173 flat angles P-C4'-P energy: -18.501 tors. eta vs tors. theta energy: -34.575 Dist. restrs. and SS energy: 4.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -466.006857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.006857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.336833 (E_RNA) where: Base-Base interactions energy: -345.896 where: short stacking energy: -125.539 Base-Backbone interact. energy: -1.767 local terms energy: -124.673699 where: bonds (distance) C4'-P energy: -28.350 bonds (distance) P-C4' energy: -25.621 flat angles C4'-P-C4' energy: -15.767 flat angles P-C4'-P energy: -20.220 tors. eta vs tors. theta energy: -34.716 Dist. restrs. and SS energy: 6.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -487.999768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.999768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.987705 (E_RNA) where: Base-Base interactions energy: -352.539 where: short stacking energy: -132.812 Base-Backbone interact. energy: -0.104 local terms energy: -137.344690 where: bonds (distance) C4'-P energy: -22.311 bonds (distance) P-C4' energy: -28.508 flat angles C4'-P-C4' energy: -30.278 flat angles P-C4'-P energy: -18.560 tors. eta vs tors. theta energy: -37.688 Dist. restrs. and SS energy: 1.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -406.973697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.973697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.694411 (E_RNA) where: Base-Base interactions energy: -304.695 where: short stacking energy: -114.491 Base-Backbone interact. energy: -1.401 local terms energy: -115.598383 where: bonds (distance) C4'-P energy: -26.976 bonds (distance) P-C4' energy: -20.557 flat angles C4'-P-C4' energy: -25.383 flat angles P-C4'-P energy: -12.869 tors. eta vs tors. theta energy: -29.813 Dist. restrs. and SS energy: 14.721 (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: 7 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -402.592163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.592163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.350999 (E_RNA) where: Base-Base interactions energy: -291.782 where: short stacking energy: -105.377 Base-Backbone interact. energy: -0.004 local terms energy: -116.565265 where: bonds (distance) C4'-P energy: -21.452 bonds (distance) P-C4' energy: -24.029 flat angles C4'-P-C4' energy: -21.530 flat angles P-C4'-P energy: -18.985 tors. eta vs tors. theta energy: -30.568 Dist. restrs. and SS energy: 5.759 (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: 4 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -588.057155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.057155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.204299 (E_RNA) where: Base-Base interactions energy: -425.512 where: short stacking energy: -158.286 Base-Backbone interact. energy: -0.080 local terms energy: -163.143185 where: bonds (distance) C4'-P energy: -29.729 bonds (distance) P-C4' energy: -30.000 flat angles C4'-P-C4' energy: -34.254 flat angles P-C4'-P energy: -25.507 tors. eta vs tors. theta energy: -43.653 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.531 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -562.340434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.340434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.939627 (E_RNA) where: Base-Base interactions energy: -414.548 where: short stacking energy: -159.782 Base-Backbone interact. energy: -0.583 local terms energy: -148.808009 where: bonds (distance) C4'-P energy: -29.921 bonds (distance) P-C4' energy: -26.670 flat angles C4'-P-C4' energy: -27.357 flat angles P-C4'-P energy: -22.537 tors. eta vs tors. theta energy: -42.323 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: 3, replica: 3 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -566.268928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.268928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.454591 (E_RNA) where: Base-Base interactions energy: -424.737 where: short stacking energy: -161.426 Base-Backbone interact. energy: -1.586 local terms energy: -140.131478 where: bonds (distance) C4'-P energy: -30.263 bonds (distance) P-C4' energy: -24.784 flat angles C4'-P-C4' energy: -25.603 flat angles P-C4'-P energy: -13.514 tors. eta vs tors. theta energy: -45.967 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -520.566442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.566442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.591712 (E_RNA) where: Base-Base interactions energy: -370.966 where: short stacking energy: -142.201 Base-Backbone interact. energy: -0.036 local terms energy: -154.257158 where: bonds (distance) C4'-P energy: -29.207 bonds (distance) P-C4' energy: -29.172 flat angles C4'-P-C4' energy: -32.575 flat angles P-C4'-P energy: -22.761 tors. eta vs tors. theta energy: -40.542 Dist. restrs. and SS energy: 4.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.668 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -511.615060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.615060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.393130 (E_RNA) where: Base-Base interactions energy: -372.711 where: short stacking energy: -140.778 Base-Backbone interact. energy: -0.211 local terms energy: -141.471184 where: bonds (distance) C4'-P energy: -30.605 bonds (distance) P-C4' energy: -28.599 flat angles C4'-P-C4' energy: -27.867 flat angles P-C4'-P energy: -10.917 tors. eta vs tors. theta energy: -43.482 Dist. restrs. and SS energy: 2.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -474.011996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.011996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.380302 (E_RNA) where: Base-Base interactions energy: -352.490 where: short stacking energy: -131.153 Base-Backbone interact. energy: -1.258 local terms energy: -130.566081 where: bonds (distance) C4'-P energy: -24.100 bonds (distance) P-C4' energy: -26.824 flat angles C4'-P-C4' energy: -25.232 flat angles P-C4'-P energy: -16.307 tors. eta vs tors. theta energy: -38.103 Dist. restrs. and SS energy: 8.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.934 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -506.184443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.184443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.120497 (E_RNA) where: Base-Base interactions energy: -356.179 where: short stacking energy: -141.349 Base-Backbone interact. energy: -0.022 local terms energy: -158.919148 where: bonds (distance) C4'-P energy: -29.221 bonds (distance) P-C4' energy: -31.111 flat angles C4'-P-C4' energy: -31.620 flat angles P-C4'-P energy: -22.407 tors. eta vs tors. theta energy: -44.560 Dist. restrs. and SS energy: 8.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -461.376147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.376147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.850144 (E_RNA) where: Base-Base interactions energy: -347.612 where: short stacking energy: -130.198 Base-Backbone interact. energy: -1.257 local terms energy: -117.980922 where: bonds (distance) C4'-P energy: -22.558 bonds (distance) P-C4' energy: -19.685 flat angles C4'-P-C4' energy: -22.571 flat angles P-C4'-P energy: -17.227 tors. eta vs tors. theta energy: -35.939 Dist. restrs. and SS energy: 5.474 (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: 2 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -407.460042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.460042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.314456 (E_RNA) where: Base-Base interactions energy: -308.573 where: short stacking energy: -115.771 Base-Backbone interact. energy: -0.355 local terms energy: -107.413400 where: bonds (distance) C4'-P energy: -21.071 bonds (distance) P-C4' energy: -27.429 flat angles C4'-P-C4' energy: -15.688 flat angles P-C4'-P energy: -14.329 tors. eta vs tors. theta energy: -28.895 Dist. restrs. and SS energy: 8.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -393.889457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.889457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.381683 (E_RNA) where: Base-Base interactions energy: -274.572 where: short stacking energy: -95.530 Base-Backbone interact. energy: -0.992 local terms energy: -124.818099 where: bonds (distance) C4'-P energy: -26.053 bonds (distance) P-C4' energy: -29.728 flat angles C4'-P-C4' energy: -19.737 flat angles P-C4'-P energy: -20.439 tors. eta vs tors. theta energy: -28.862 Dist. restrs. and SS energy: 6.492 (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: 4 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -585.446565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.446565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.644656 (E_RNA) where: Base-Base interactions energy: -432.442 where: short stacking energy: -163.321 Base-Backbone interact. energy: 0.237 local terms energy: -153.439127 where: bonds (distance) C4'-P energy: -26.396 bonds (distance) P-C4' energy: -27.318 flat angles C4'-P-C4' energy: -29.040 flat angles P-C4'-P energy: -24.655 tors. eta vs tors. theta energy: -46.030 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -586.451812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.451812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.624120 (E_RNA) where: Base-Base interactions energy: -425.307 where: short stacking energy: -161.026 Base-Backbone interact. energy: -0.950 local terms energy: -160.367311 where: bonds (distance) C4'-P energy: -30.346 bonds (distance) P-C4' energy: -30.495 flat angles C4'-P-C4' energy: -29.967 flat angles P-C4'-P energy: -22.910 tors. eta vs tors. theta energy: -46.650 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: 10 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -540.785438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.785438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.596253 (E_RNA) where: Base-Base interactions energy: -403.959 where: short stacking energy: -152.305 Base-Backbone interact. energy: 0.430 local terms energy: -139.067601 where: bonds (distance) C4'-P energy: -19.446 bonds (distance) P-C4' energy: -31.103 flat angles C4'-P-C4' energy: -27.798 flat angles P-C4'-P energy: -19.293 tors. eta vs tors. theta energy: -41.427 Dist. restrs. and SS energy: 1.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -527.467290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.467290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.231301 (E_RNA) where: Base-Base interactions energy: -384.825 where: short stacking energy: -150.791 Base-Backbone interact. energy: -0.133 local terms energy: -146.273815 where: bonds (distance) C4'-P energy: -22.446 bonds (distance) P-C4' energy: -30.969 flat angles C4'-P-C4' energy: -29.831 flat angles P-C4'-P energy: -23.624 tors. eta vs tors. theta energy: -39.404 Dist. restrs. and SS energy: 3.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -520.079247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.079247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.611970 (E_RNA) where: Base-Base interactions energy: -388.405 where: short stacking energy: -139.657 Base-Backbone interact. energy: -0.404 local terms energy: -132.802678 where: bonds (distance) C4'-P energy: -24.096 bonds (distance) P-C4' energy: -27.882 flat angles C4'-P-C4' energy: -23.837 flat angles P-C4'-P energy: -21.393 tors. eta vs tors. theta energy: -35.594 Dist. restrs. and SS energy: 1.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -503.151323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.151323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.036752 (E_RNA) where: Base-Base interactions energy: -373.710 where: short stacking energy: -149.117 Base-Backbone interact. energy: -0.345 local terms energy: -136.756310 where: bonds (distance) C4'-P energy: -24.666 bonds (distance) P-C4' energy: -24.028 flat angles C4'-P-C4' energy: -32.828 flat angles P-C4'-P energy: -16.080 tors. eta vs tors. theta energy: -39.154 Dist. restrs. and SS energy: 6.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.774 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -515.933201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.933201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.152670 (E_RNA) where: Base-Base interactions energy: -378.471 where: short stacking energy: -141.972 Base-Backbone interact. energy: -0.006 local terms energy: -140.675474 where: bonds (distance) C4'-P energy: -19.797 bonds (distance) P-C4' energy: -24.613 flat angles C4'-P-C4' energy: -35.083 flat angles P-C4'-P energy: -20.896 tors. eta vs tors. theta energy: -40.287 Dist. restrs. and SS energy: 3.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -468.994218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.994218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.558746 (E_RNA) where: Base-Base interactions energy: -334.754 where: short stacking energy: -131.900 Base-Backbone interact. energy: -1.274 local terms energy: -138.530937 where: bonds (distance) C4'-P energy: -23.505 bonds (distance) P-C4' energy: -28.020 flat angles C4'-P-C4' energy: -30.997 flat angles P-C4'-P energy: -16.828 tors. eta vs tors. theta energy: -39.180 Dist. restrs. and SS energy: 5.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -376.775101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.775101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.279977 (E_RNA) where: Base-Base interactions energy: -282.232 where: short stacking energy: -123.188 Base-Backbone interact. energy: -0.974 local terms energy: -116.074232 where: bonds (distance) C4'-P energy: -22.502 bonds (distance) P-C4' energy: -8.045 flat angles C4'-P-C4' energy: -30.080 flat angles P-C4'-P energy: -19.019 tors. eta vs tors. theta energy: -36.428 Dist. restrs. and SS energy: 22.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -403.405798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.405798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.470422 (E_RNA) where: Base-Base interactions energy: -297.687 where: short stacking energy: -102.045 Base-Backbone interact. energy: -0.205 local terms energy: -114.578258 where: bonds (distance) C4'-P energy: -23.072 bonds (distance) P-C4' energy: -23.572 flat angles C4'-P-C4' energy: -24.855 flat angles P-C4'-P energy: -16.100 tors. eta vs tors. theta energy: -26.980 Dist. restrs. and SS energy: 9.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -585.473217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.473217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.813530 (E_RNA) where: Base-Base interactions energy: -428.195 where: short stacking energy: -163.390 Base-Backbone interact. energy: -1.200 local terms energy: -156.419043 where: bonds (distance) C4'-P energy: -24.019 bonds (distance) P-C4' energy: -30.302 flat angles C4'-P-C4' energy: -30.626 flat angles P-C4'-P energy: -25.481 tors. eta vs tors. theta energy: -45.992 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -586.609981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.609981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.928634 (E_RNA) where: Base-Base interactions energy: -431.967 where: short stacking energy: -162.417 Base-Backbone interact. energy: -0.302 local terms energy: -154.659810 where: bonds (distance) C4'-P energy: -28.517 bonds (distance) P-C4' energy: -25.694 flat angles C4'-P-C4' energy: -29.089 flat angles P-C4'-P energy: -24.650 tors. eta vs tors. theta energy: -46.710 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -544.435338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.435338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.329556 (E_RNA) where: Base-Base interactions energy: -398.153 where: short stacking energy: -147.464 Base-Backbone interact. energy: 0.760 local terms energy: -150.219489 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -30.287 flat angles C4'-P-C4' energy: -26.930 flat angles P-C4'-P energy: -27.018 tors. eta vs tors. theta energy: -40.922 Dist. restrs. and SS energy: 2.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.283 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -534.880705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.880705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.969938 (E_RNA) where: Base-Base interactions energy: -397.288 where: short stacking energy: -150.839 Base-Backbone interact. energy: 0.283 local terms energy: -138.964730 where: bonds (distance) C4'-P energy: -25.010 bonds (distance) P-C4' energy: -28.472 flat angles C4'-P-C4' energy: -26.164 flat angles P-C4'-P energy: -17.832 tors. eta vs tors. theta energy: -41.487 Dist. restrs. and SS energy: 1.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -519.442343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.442343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.222405 (E_RNA) where: Base-Base interactions energy: -398.805 where: short stacking energy: -147.173 Base-Backbone interact. energy: 3.293 local terms energy: -124.710162 where: bonds (distance) C4'-P energy: -25.599 bonds (distance) P-C4' energy: -16.300 flat angles C4'-P-C4' energy: -28.087 flat angles P-C4'-P energy: -14.526 tors. eta vs tors. theta energy: -40.199 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: 6, replica: 5 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -498.605374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.605374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.018986 (E_RNA) where: Base-Base interactions energy: -364.045 where: short stacking energy: -139.374 Base-Backbone interact. energy: -0.263 local terms energy: -142.446939 where: bonds (distance) C4'-P energy: -25.908 bonds (distance) P-C4' energy: -28.813 flat angles C4'-P-C4' energy: -30.649 flat angles P-C4'-P energy: -21.700 tors. eta vs tors. theta energy: -35.378 Dist. restrs. and SS energy: 7.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.736 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -512.241556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.241556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.891601 (E_RNA) where: Base-Base interactions energy: -385.477 where: short stacking energy: -144.430 Base-Backbone interact. energy: -0.015 local terms energy: -127.399422 where: bonds (distance) C4'-P energy: -23.188 bonds (distance) P-C4' energy: -19.989 flat angles C4'-P-C4' energy: -25.466 flat angles P-C4'-P energy: -14.369 tors. eta vs tors. theta energy: -44.388 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: 8, replica: 8 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -471.649994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.649994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.681975 (E_RNA) where: Base-Base interactions energy: -351.695 where: short stacking energy: -127.120 Base-Backbone interact. energy: -0.969 local terms energy: -127.017649 where: bonds (distance) C4'-P energy: -24.405 bonds (distance) P-C4' energy: -22.825 flat angles C4'-P-C4' energy: -24.087 flat angles P-C4'-P energy: -19.386 tors. eta vs tors. theta energy: -36.315 Dist. restrs. and SS energy: 8.032 (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: 7 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -399.741049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.741049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.795936 (E_RNA) where: Base-Base interactions energy: -293.851 where: short stacking energy: -109.438 Base-Backbone interact. energy: -0.237 local terms energy: -111.708795 where: bonds (distance) C4'-P energy: -23.225 bonds (distance) P-C4' energy: -23.252 flat angles C4'-P-C4' energy: -22.452 flat angles P-C4'-P energy: -15.755 tors. eta vs tors. theta energy: -27.024 Dist. restrs. and SS energy: 6.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -389.483422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.483422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.588811 (E_RNA) where: Base-Base interactions energy: -286.825 where: short stacking energy: -109.457 Base-Backbone interact. energy: 3.170 local terms energy: -121.455435 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -21.196 flat angles C4'-P-C4' energy: -27.361 flat angles P-C4'-P energy: -19.238 tors. eta vs tors. theta energy: -30.834 Dist. restrs. and SS energy: 15.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.522 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -584.437474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.437474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.631396 (E_RNA) where: Base-Base interactions energy: -432.608 where: short stacking energy: -164.052 Base-Backbone interact. energy: -0.524 local terms energy: -151.499463 where: bonds (distance) C4'-P energy: -23.296 bonds (distance) P-C4' energy: -31.224 flat angles C4'-P-C4' energy: -28.565 flat angles P-C4'-P energy: -24.803 tors. eta vs tors. theta energy: -43.613 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: 4 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -587.265501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.265501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.489665 (E_RNA) where: Base-Base interactions energy: -429.839 where: short stacking energy: -157.058 Base-Backbone interact. energy: -0.198 local terms energy: -157.452549 where: bonds (distance) C4'-P energy: -22.709 bonds (distance) P-C4' energy: -32.643 flat angles C4'-P-C4' energy: -32.535 flat angles P-C4'-P energy: -23.220 tors. eta vs tors. theta energy: -46.345 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -546.305874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.305874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.488536 (E_RNA) where: Base-Base interactions energy: -406.047 where: short stacking energy: -149.183 Base-Backbone interact. energy: 3.426 local terms energy: -144.867741 where: bonds (distance) C4'-P energy: -25.756 bonds (distance) P-C4' energy: -26.459 flat angles C4'-P-C4' energy: -29.901 flat angles P-C4'-P energy: -21.036 tors. eta vs tors. theta energy: -41.716 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: 4, replica: 1 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -531.639315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.639315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.671730 (E_RNA) where: Base-Base interactions energy: -384.215 where: short stacking energy: -144.110 Base-Backbone interact. energy: 4.528 local terms energy: -152.984769 where: bonds (distance) C4'-P energy: -29.646 bonds (distance) P-C4' energy: -29.103 flat angles C4'-P-C4' energy: -32.485 flat angles P-C4'-P energy: -22.027 tors. eta vs tors. theta energy: -39.723 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: 5, replica: 10 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -530.160117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.160117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.607604 (E_RNA) where: Base-Base interactions energy: -382.508 where: short stacking energy: -138.524 Base-Backbone interact. energy: -0.456 local terms energy: -147.643267 where: bonds (distance) C4'-P energy: -28.302 bonds (distance) P-C4' energy: -25.325 flat angles C4'-P-C4' energy: -29.481 flat angles P-C4'-P energy: -24.076 tors. eta vs tors. theta energy: -40.459 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -514.388365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.388365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.199799 (E_RNA) where: Base-Base interactions energy: -377.844 where: short stacking energy: -153.000 Base-Backbone interact. energy: -0.338 local terms energy: -139.018507 where: bonds (distance) C4'-P energy: -27.200 bonds (distance) P-C4' energy: -25.785 flat angles C4'-P-C4' energy: -24.412 flat angles P-C4'-P energy: -20.885 tors. eta vs tors. theta energy: -40.736 Dist. restrs. and SS energy: 2.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -485.327817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.327817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.343021 (E_RNA) where: Base-Base interactions energy: -351.731 where: short stacking energy: -135.963 Base-Backbone interact. energy: 3.680 local terms energy: -142.292274 where: bonds (distance) C4'-P energy: -27.444 bonds (distance) P-C4' energy: -28.737 flat angles C4'-P-C4' energy: -28.619 flat angles P-C4'-P energy: -21.426 tors. eta vs tors. theta energy: -36.067 Dist. restrs. and SS energy: 5.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -483.900434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.900434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.359625 (E_RNA) where: Base-Base interactions energy: -357.212 where: short stacking energy: -127.484 Base-Backbone interact. energy: -0.753 local terms energy: -132.394539 where: bonds (distance) C4'-P energy: -20.551 bonds (distance) P-C4' energy: -28.358 flat angles C4'-P-C4' energy: -26.831 flat angles P-C4'-P energy: -18.939 tors. eta vs tors. theta energy: -37.715 Dist. restrs. and SS energy: 6.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -411.901784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.901784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.406684 (E_RNA) where: Base-Base interactions energy: -302.162 where: short stacking energy: -114.354 Base-Backbone interact. energy: 0.515 local terms energy: -117.759638 where: bonds (distance) C4'-P energy: -23.777 bonds (distance) P-C4' energy: -22.379 flat angles C4'-P-C4' energy: -26.515 flat angles P-C4'-P energy: -19.695 tors. eta vs tors. theta energy: -25.393 Dist. restrs. and SS energy: 7.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -366.081349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.081349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.919870 (E_RNA) where: Base-Base interactions energy: -271.331 where: short stacking energy: -100.565 Base-Backbone interact. energy: -0.839 local terms energy: -106.069928 where: bonds (distance) C4'-P energy: -25.888 bonds (distance) P-C4' energy: -19.395 flat angles C4'-P-C4' energy: -27.224 flat angles P-C4'-P energy: -3.273 tors. eta vs tors. theta energy: -30.290 Dist. restrs. and SS energy: 11.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -586.650740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.650740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.897547 (E_RNA) where: Base-Base interactions energy: -429.581 where: short stacking energy: -160.176 Base-Backbone interact. energy: -0.795 local terms energy: -156.522395 where: bonds (distance) C4'-P energy: -26.942 bonds (distance) P-C4' energy: -29.720 flat angles C4'-P-C4' energy: -30.092 flat angles P-C4'-P energy: -23.615 tors. eta vs tors. theta energy: -46.153 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: 3 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -587.346873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.346873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.610845 (E_RNA) where: Base-Base interactions energy: -427.434 where: short stacking energy: -162.608 Base-Backbone interact. energy: -0.244 local terms energy: -159.932742 where: bonds (distance) C4'-P energy: -29.666 bonds (distance) P-C4' energy: -24.969 flat angles C4'-P-C4' energy: -32.914 flat angles P-C4'-P energy: -25.641 tors. eta vs tors. theta energy: -46.742 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: 28 Temperature: 1.000000 Total energy: -538.573176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.573176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.193294 (E_RNA) where: Base-Base interactions energy: -392.546 where: short stacking energy: -148.115 Base-Backbone interact. energy: 0.510 local terms energy: -147.156774 where: bonds (distance) C4'-P energy: -30.334 bonds (distance) P-C4' energy: -26.488 flat angles C4'-P-C4' energy: -31.787 flat angles P-C4'-P energy: -19.416 tors. eta vs tors. theta energy: -39.132 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: 4, replica: 9 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -543.345840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.345840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.711507 (E_RNA) where: Base-Base interactions energy: -403.118 where: short stacking energy: -151.950 Base-Backbone interact. energy: 0.467 local terms energy: -142.060998 where: bonds (distance) C4'-P energy: -24.700 bonds (distance) P-C4' energy: -26.407 flat angles C4'-P-C4' energy: -27.346 flat angles P-C4'-P energy: -24.283 tors. eta vs tors. theta energy: -39.325 Dist. restrs. and SS energy: 1.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -534.270456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.270456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.634883 (E_RNA) where: Base-Base interactions energy: -400.696 where: short stacking energy: -145.054 Base-Backbone interact. energy: -0.394 local terms energy: -133.544404 where: bonds (distance) C4'-P energy: -22.058 bonds (distance) P-C4' energy: -30.306 flat angles C4'-P-C4' energy: -21.368 flat angles P-C4'-P energy: -20.639 tors. eta vs tors. theta energy: -39.173 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -516.102884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.102884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.100433 (E_RNA) where: Base-Base interactions energy: -377.229 where: short stacking energy: -142.721 Base-Backbone interact. energy: -0.145 local terms energy: -143.726151 where: bonds (distance) C4'-P energy: -26.029 bonds (distance) P-C4' energy: -29.009 flat angles C4'-P-C4' energy: -26.570 flat angles P-C4'-P energy: -19.721 tors. eta vs tors. theta energy: -42.397 Dist. restrs. and SS energy: 4.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -496.023778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.023778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.765041 (E_RNA) where: Base-Base interactions energy: -373.301 where: short stacking energy: -142.679 Base-Backbone interact. energy: -0.905 local terms energy: -126.559204 where: bonds (distance) C4'-P energy: -23.281 bonds (distance) P-C4' energy: -25.449 flat angles C4'-P-C4' energy: -23.739 flat angles P-C4'-P energy: -17.267 tors. eta vs tors. theta energy: -36.823 Dist. restrs. and SS energy: 4.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -470.284614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.284614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.514808 (E_RNA) where: Base-Base interactions energy: -342.177 where: short stacking energy: -123.287 Base-Backbone interact. energy: 1.120 local terms energy: -136.457541 where: bonds (distance) C4'-P energy: -32.644 bonds (distance) P-C4' energy: -23.641 flat angles C4'-P-C4' energy: -29.157 flat angles P-C4'-P energy: -14.807 tors. eta vs tors. theta energy: -36.209 Dist. restrs. and SS energy: 7.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -362.584086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.584086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.630870 (E_RNA) where: Base-Base interactions energy: -249.666 where: short stacking energy: -83.175 Base-Backbone interact. energy: 0.585 local terms energy: -127.550171 where: bonds (distance) C4'-P energy: -29.140 bonds (distance) P-C4' energy: -29.232 flat angles C4'-P-C4' energy: -17.940 flat angles P-C4'-P energy: -21.010 tors. eta vs tors. theta energy: -30.228 Dist. restrs. and SS energy: 14.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -399.355600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.355600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.951592 (E_RNA) where: Base-Base interactions energy: -304.685 where: short stacking energy: -125.587 Base-Backbone interact. energy: 2.184 local terms energy: -110.450585 where: bonds (distance) C4'-P energy: -14.691 bonds (distance) P-C4' energy: -21.966 flat angles C4'-P-C4' energy: -19.915 flat angles P-C4'-P energy: -21.367 tors. eta vs tors. theta energy: -32.511 Dist. restrs. and SS energy: 13.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -588.097883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.097883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.293134 (E_RNA) where: Base-Base interactions energy: -426.672 where: short stacking energy: -159.716 Base-Backbone interact. energy: -0.276 local terms energy: -161.345165 where: bonds (distance) C4'-P energy: -29.256 bonds (distance) P-C4' energy: -29.757 flat angles C4'-P-C4' energy: -32.017 flat angles P-C4'-P energy: -24.004 tors. eta vs tors. theta energy: -46.311 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: 29 Temperature: 0.950000 Total energy: -593.789085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.789085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.047503 (E_RNA) where: Base-Base interactions energy: -426.460 where: short stacking energy: -163.186 Base-Backbone interact. energy: -0.266 local terms energy: -167.321595 where: bonds (distance) C4'-P energy: -27.892 bonds (distance) P-C4' energy: -31.852 flat angles C4'-P-C4' energy: -34.603 flat angles P-C4'-P energy: -24.762 tors. eta vs tors. theta energy: -48.213 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -539.598124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.598124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.104536 (E_RNA) where: Base-Base interactions energy: -391.327 where: short stacking energy: -151.362 Base-Backbone interact. energy: 1.349 local terms energy: -151.126674 where: bonds (distance) C4'-P energy: -27.261 bonds (distance) P-C4' energy: -29.489 flat angles C4'-P-C4' energy: -30.851 flat angles P-C4'-P energy: -23.748 tors. eta vs tors. theta energy: -39.778 Dist. restrs. and SS energy: 1.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -536.251729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.251729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.622693 (E_RNA) where: Base-Base interactions energy: -391.398 where: short stacking energy: -145.075 Base-Backbone interact. energy: 0.418 local terms energy: -146.643048 where: bonds (distance) C4'-P energy: -26.013 bonds (distance) P-C4' energy: -25.972 flat angles C4'-P-C4' energy: -30.352 flat angles P-C4'-P energy: -23.776 tors. eta vs tors. theta energy: -40.530 Dist. restrs. and SS energy: 1.371 (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: 10 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -512.862950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.862950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.686515 (E_RNA) where: Base-Base interactions energy: -383.936 where: short stacking energy: -146.836 Base-Backbone interact. energy: -1.011 local terms energy: -133.739738 where: bonds (distance) C4'-P energy: -24.115 bonds (distance) P-C4' energy: -21.755 flat angles C4'-P-C4' energy: -28.828 flat angles P-C4'-P energy: -23.449 tors. eta vs tors. theta energy: -35.592 Dist. restrs. and SS energy: 5.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -517.789612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.789612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.269935 (E_RNA) where: Base-Base interactions energy: -376.364 where: short stacking energy: -140.747 Base-Backbone interact. energy: -0.677 local terms energy: -144.229132 where: bonds (distance) C4'-P energy: -30.213 bonds (distance) P-C4' energy: -28.551 flat angles C4'-P-C4' energy: -27.778 flat angles P-C4'-P energy: -17.507 tors. eta vs tors. theta energy: -40.180 Dist. restrs. and SS energy: 3.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -471.925997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.925997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.489003 (E_RNA) where: Base-Base interactions energy: -346.155 where: short stacking energy: -127.254 Base-Backbone interact. energy: 0.979 local terms energy: -137.090706 where: bonds (distance) C4'-P energy: -30.960 bonds (distance) P-C4' energy: -26.083 flat angles C4'-P-C4' energy: -22.681 flat angles P-C4'-P energy: -21.681 tors. eta vs tors. theta energy: -35.686 Dist. restrs. and SS energy: 9.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.777 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -470.925147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.925147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.906944 (E_RNA) where: Base-Base interactions energy: -355.278 where: short stacking energy: -132.047 Base-Backbone interact. energy: -0.438 local terms energy: -123.691858 where: bonds (distance) C4'-P energy: -26.434 bonds (distance) P-C4' energy: -26.825 flat angles C4'-P-C4' energy: -21.360 flat angles P-C4'-P energy: -11.654 tors. eta vs tors. theta energy: -37.419 Dist. restrs. and SS energy: 5.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.501 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -376.813051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.813051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.417581 (E_RNA) where: Base-Base interactions energy: -278.089 where: short stacking energy: -107.298 Base-Backbone interact. energy: -1.020 local terms energy: -113.308998 where: bonds (distance) C4'-P energy: -25.010 bonds (distance) P-C4' energy: -18.499 flat angles C4'-P-C4' energy: -31.090 flat angles P-C4'-P energy: -11.824 tors. eta vs tors. theta energy: -26.886 Dist. restrs. and SS energy: 15.605 (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: 7 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -461.338295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.338295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.036632 (E_RNA) where: Base-Base interactions energy: -353.033 where: short stacking energy: -131.159 Base-Backbone interact. energy: 0.109 local terms energy: -113.112830 where: bonds (distance) C4'-P energy: -16.895 bonds (distance) P-C4' energy: -26.422 flat angles C4'-P-C4' energy: -21.902 flat angles P-C4'-P energy: -10.201 tors. eta vs tors. theta energy: -37.693 Dist. restrs. and SS energy: 4.698 (S_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: 30 Temperature: 0.900000 Total energy: -594.456846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.456846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.776160 (E_RNA) where: Base-Base interactions energy: -429.819 where: short stacking energy: -161.816 Base-Backbone interact. energy: -1.058 local terms energy: -163.899590 where: bonds (distance) C4'-P energy: -28.922 bonds (distance) P-C4' energy: -31.256 flat angles C4'-P-C4' energy: -30.127 flat angles P-C4'-P energy: -25.848 tors. eta vs tors. theta energy: -47.746 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -575.542681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.542681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.192651 (E_RNA) where: Base-Base interactions energy: -415.125 where: short stacking energy: -152.718 Base-Backbone interact. energy: -0.221 local terms energy: -160.887486 where: bonds (distance) C4'-P energy: -27.130 bonds (distance) P-C4' energy: -31.696 flat angles C4'-P-C4' energy: -32.289 flat angles P-C4'-P energy: -25.997 tors. eta vs tors. theta energy: -43.775 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -537.306638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.306638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.956170 (E_RNA) where: Base-Base interactions energy: -385.790 where: short stacking energy: -143.635 Base-Backbone interact. energy: 2.410 local terms energy: -155.622924 where: bonds (distance) C4'-P energy: -29.483 bonds (distance) P-C4' energy: -33.606 flat angles C4'-P-C4' energy: -29.337 flat angles P-C4'-P energy: -24.252 tors. eta vs tors. theta energy: -38.945 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.047 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -532.444294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.444294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.896320 (E_RNA) where: Base-Base interactions energy: -382.441 where: short stacking energy: -139.112 Base-Backbone interact. energy: 1.775 local terms energy: -153.230647 where: bonds (distance) C4'-P energy: -30.235 bonds (distance) P-C4' energy: -33.799 flat angles C4'-P-C4' energy: -29.752 flat angles P-C4'-P energy: -19.800 tors. eta vs tors. theta energy: -39.644 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: 5, replica: 6 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -525.762303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.762303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.850463 (E_RNA) where: Base-Base interactions energy: -397.639 where: short stacking energy: -148.380 Base-Backbone interact. energy: 0.412 local terms energy: -129.623908 where: bonds (distance) C4'-P energy: -23.950 bonds (distance) P-C4' energy: -27.665 flat angles C4'-P-C4' energy: -24.466 flat angles P-C4'-P energy: -15.039 tors. eta vs tors. theta energy: -38.505 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: 10 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -517.609713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.609713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.088658 (E_RNA) where: Base-Base interactions energy: -387.327 where: short stacking energy: -146.976 Base-Backbone interact. energy: -0.555 local terms energy: -132.206786 where: bonds (distance) C4'-P energy: -17.365 bonds (distance) P-C4' energy: -24.565 flat angles C4'-P-C4' energy: -28.455 flat angles P-C4'-P energy: -24.282 tors. eta vs tors. theta energy: -37.541 Dist. restrs. and SS energy: 2.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -480.239254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.239254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.922169 (E_RNA) where: Base-Base interactions energy: -349.550 where: short stacking energy: -131.853 Base-Backbone interact. energy: 0.412 local terms energy: -139.059661 where: bonds (distance) C4'-P energy: -26.380 bonds (distance) P-C4' energy: -26.170 flat angles C4'-P-C4' energy: -28.884 flat angles P-C4'-P energy: -21.123 tors. eta vs tors. theta energy: -36.502 Dist. restrs. and SS energy: 5.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.276 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -467.369922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.369922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.946426 (E_RNA) where: Base-Base interactions energy: -341.148 where: short stacking energy: -130.234 Base-Backbone interact. energy: -1.511 local terms energy: -130.566563 where: bonds (distance) C4'-P energy: -24.182 bonds (distance) P-C4' energy: -22.801 flat angles C4'-P-C4' energy: -30.065 flat angles P-C4'-P energy: -16.061 tors. eta vs tors. theta energy: -37.457 Dist. restrs. and SS energy: 5.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -463.668516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.668516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.986764 (E_RNA) where: Base-Base interactions energy: -348.104 where: short stacking energy: -132.479 Base-Backbone interact. energy: 0.356 local terms energy: -124.238715 where: bonds (distance) C4'-P energy: -25.571 bonds (distance) P-C4' energy: -20.904 flat angles C4'-P-C4' energy: -25.153 flat angles P-C4'-P energy: -16.246 tors. eta vs tors. theta energy: -36.366 Dist. restrs. and SS energy: 8.318 (S_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: 30 Temperature: 1.350000 Total energy: -353.184149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.184149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.506118 (E_RNA) where: Base-Base interactions energy: -262.589 where: short stacking energy: -101.683 Base-Backbone interact. energy: -1.978 local terms energy: -105.939202 where: bonds (distance) C4'-P energy: -18.220 bonds (distance) P-C4' energy: -19.292 flat angles C4'-P-C4' energy: -25.064 flat angles P-C4'-P energy: -13.742 tors. eta vs tors. theta energy: -29.620 Dist. restrs. and SS energy: 17.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -590.198680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.198680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.460607 (E_RNA) where: Base-Base interactions energy: -432.449 where: short stacking energy: -166.088 Base-Backbone interact. energy: -1.007 local terms energy: -157.762392 where: bonds (distance) C4'-P energy: -26.559 bonds (distance) P-C4' energy: -31.272 flat angles C4'-P-C4' energy: -28.953 flat angles P-C4'-P energy: -26.354 tors. eta vs tors. theta energy: -44.625 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.758 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -578.159088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.159088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.240675 (E_RNA) where: Base-Base interactions energy: -427.351 where: short stacking energy: -156.397 Base-Backbone interact. energy: -0.225 local terms energy: -150.664738 where: bonds (distance) C4'-P energy: -25.584 bonds (distance) P-C4' energy: -30.085 flat angles C4'-P-C4' energy: -28.570 flat angles P-C4'-P energy: -21.715 tors. eta vs tors. theta energy: -44.710 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -541.374104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.374104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.421335 (E_RNA) where: Base-Base interactions energy: -403.417 where: short stacking energy: -151.877 Base-Backbone interact. energy: 3.225 local terms energy: -142.498998 where: bonds (distance) C4'-P energy: -31.609 bonds (distance) P-C4' energy: -17.512 flat angles C4'-P-C4' energy: -33.144 flat angles P-C4'-P energy: -19.114 tors. eta vs tors. theta energy: -41.120 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.269 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -530.806797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.806797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.762558 (E_RNA) where: Base-Base interactions energy: -397.706 where: short stacking energy: -150.338 Base-Backbone interact. energy: -0.099 local terms energy: -134.958111 where: bonds (distance) C4'-P energy: -22.259 bonds (distance) P-C4' energy: -20.674 flat angles C4'-P-C4' energy: -29.331 flat angles P-C4'-P energy: -21.560 tors. eta vs tors. theta energy: -41.134 Dist. restrs. and SS energy: 1.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -525.294981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.294981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.309130 (E_RNA) where: Base-Base interactions energy: -387.391 where: short stacking energy: -147.965 Base-Backbone interact. energy: 0.238 local terms energy: -139.156280 where: bonds (distance) C4'-P energy: -18.816 bonds (distance) P-C4' energy: -30.449 flat angles C4'-P-C4' energy: -31.400 flat angles P-C4'-P energy: -24.211 tors. eta vs tors. theta energy: -34.281 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -536.688215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.688215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.994944 (E_RNA) where: Base-Base interactions energy: -395.064 where: short stacking energy: -144.070 Base-Backbone interact. energy: -0.727 local terms energy: -141.203559 where: bonds (distance) C4'-P energy: -17.705 bonds (distance) P-C4' energy: -26.224 flat angles C4'-P-C4' energy: -28.267 flat angles P-C4'-P energy: -25.670 tors. eta vs tors. theta energy: -43.338 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -485.849883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.849883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.830983 (E_RNA) where: Base-Base interactions energy: -356.595 where: short stacking energy: -130.694 Base-Backbone interact. energy: 1.213 local terms energy: -136.450686 where: bonds (distance) C4'-P energy: -25.037 bonds (distance) P-C4' energy: -24.383 flat angles C4'-P-C4' energy: -30.795 flat angles P-C4'-P energy: -17.653 tors. eta vs tors. theta energy: -38.583 Dist. restrs. and SS energy: 4.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.002 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -469.826389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.826389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.353995 (E_RNA) where: Base-Base interactions energy: -348.608 where: short stacking energy: -134.772 Base-Backbone interact. energy: -0.251 local terms energy: -128.495846 where: bonds (distance) C4'-P energy: -20.985 bonds (distance) P-C4' energy: -24.195 flat angles C4'-P-C4' energy: -24.923 flat angles P-C4'-P energy: -18.908 tors. eta vs tors. theta energy: -39.485 Dist. restrs. and SS energy: 7.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -464.005763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.005763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.409642 (E_RNA) where: Base-Base interactions energy: -345.469 where: short stacking energy: -129.707 Base-Backbone interact. energy: -1.183 local terms energy: -130.067078 where: bonds (distance) C4'-P energy: -10.439 bonds (distance) P-C4' energy: -27.984 flat angles C4'-P-C4' energy: -27.941 flat angles P-C4'-P energy: -22.499 tors. eta vs tors. theta energy: -41.204 Dist. restrs. and SS energy: 10.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.310 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -381.160511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.160511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.338395 (E_RNA) where: Base-Base interactions energy: -288.600 where: short stacking energy: -109.349 Base-Backbone interact. energy: 1.934 local terms energy: -106.672910 where: bonds (distance) C4'-P energy: -22.712 bonds (distance) P-C4' energy: -18.576 flat angles C4'-P-C4' energy: -21.753 flat angles P-C4'-P energy: -14.094 tors. eta vs tors. theta energy: -29.539 Dist. restrs. and SS energy: 12.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -584.371766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.371766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.804487 (E_RNA) where: Base-Base interactions energy: -424.846 where: short stacking energy: -162.767 Base-Backbone interact. energy: -0.211 local terms energy: -159.747714 where: bonds (distance) C4'-P energy: -29.821 bonds (distance) P-C4' energy: -28.125 flat angles C4'-P-C4' energy: -30.699 flat angles P-C4'-P energy: -24.520 tors. eta vs tors. theta energy: -46.583 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: 4 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -588.328166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.328166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.528416 (E_RNA) where: Base-Base interactions energy: -439.130 where: short stacking energy: -164.786 Base-Backbone interact. energy: -0.304 local terms energy: -149.094801 where: bonds (distance) C4'-P energy: -20.201 bonds (distance) P-C4' energy: -27.074 flat angles C4'-P-C4' energy: -32.936 flat angles P-C4'-P energy: -23.055 tors. eta vs tors. theta energy: -45.829 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: 32 Temperature: 1.000000 Total energy: -539.857667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.857667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.388073 (E_RNA) where: Base-Base interactions energy: -394.156 where: short stacking energy: -152.215 Base-Backbone interact. energy: 0.303 local terms energy: -147.896739 where: bonds (distance) C4'-P energy: -23.685 bonds (distance) P-C4' energy: -30.117 flat angles C4'-P-C4' energy: -31.664 flat angles P-C4'-P energy: -21.544 tors. eta vs tors. theta energy: -40.887 Dist. restrs. and SS energy: 1.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.362 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -535.222770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.222770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.245250 (E_RNA) where: Base-Base interactions energy: -399.308 where: short stacking energy: -147.886 Base-Backbone interact. energy: -0.125 local terms energy: -138.812096 where: bonds (distance) C4'-P energy: -21.250 bonds (distance) P-C4' energy: -23.248 flat angles C4'-P-C4' energy: -31.965 flat angles P-C4'-P energy: -19.427 tors. eta vs tors. theta energy: -42.922 Dist. restrs. and SS energy: 3.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -535.010092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.010092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.440119 (E_RNA) where: Base-Base interactions energy: -396.258 where: short stacking energy: -143.203 Base-Backbone interact. energy: 2.452 local terms energy: -141.633758 where: bonds (distance) C4'-P energy: -26.190 bonds (distance) P-C4' energy: -24.631 flat angles C4'-P-C4' energy: -29.842 flat angles P-C4'-P energy: -22.503 tors. eta vs tors. theta energy: -38.468 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -523.967999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.967999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.259264 (E_RNA) where: Base-Base interactions energy: -381.989 where: short stacking energy: -141.690 Base-Backbone interact. energy: -0.509 local terms energy: -141.760551 where: bonds (distance) C4'-P energy: -23.218 bonds (distance) P-C4' energy: -30.419 flat angles C4'-P-C4' energy: -22.675 flat angles P-C4'-P energy: -22.362 tors. eta vs tors. theta energy: -43.086 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -485.548437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.548437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.409577 (E_RNA) where: Base-Base interactions energy: -365.349 where: short stacking energy: -132.337 Base-Backbone interact. energy: -0.242 local terms energy: -129.818486 where: bonds (distance) C4'-P energy: -26.151 bonds (distance) P-C4' energy: -24.542 flat angles C4'-P-C4' energy: -25.386 flat angles P-C4'-P energy: -19.328 tors. eta vs tors. theta energy: -34.412 Dist. restrs. and SS energy: 9.861 (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: 5 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -475.841160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.841160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.563202 (E_RNA) where: Base-Base interactions energy: -353.602 where: short stacking energy: -133.684 Base-Backbone interact. energy: -0.199 local terms energy: -126.762708 where: bonds (distance) C4'-P energy: -18.908 bonds (distance) P-C4' energy: -15.623 flat angles C4'-P-C4' energy: -35.437 flat angles P-C4'-P energy: -18.963 tors. eta vs tors. theta energy: -37.831 Dist. restrs. and SS energy: 4.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -476.354122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.354122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.791530 (E_RNA) where: Base-Base interactions energy: -361.972 where: short stacking energy: -134.070 Base-Backbone interact. energy: -2.156 local terms energy: -120.219508 where: bonds (distance) C4'-P energy: -21.060 bonds (distance) P-C4' energy: -23.093 flat angles C4'-P-C4' energy: -20.895 flat angles P-C4'-P energy: -16.743 tors. eta vs tors. theta energy: -38.429 Dist. restrs. and SS energy: 7.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.556 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -351.515335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.515335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.886301 (E_RNA) where: Base-Base interactions energy: -263.757 where: short stacking energy: -95.884 Base-Backbone interact. energy: 0.037 local terms energy: -105.166720 where: bonds (distance) C4'-P energy: -20.832 bonds (distance) P-C4' energy: -20.892 flat angles C4'-P-C4' energy: -21.748 flat angles P-C4'-P energy: -14.415 tors. eta vs tors. theta energy: -27.280 Dist. restrs. and SS energy: 17.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -580.444591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.444591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.005829 (E_RNA) where: Base-Base interactions energy: -424.745 where: short stacking energy: -166.593 Base-Backbone interact. energy: -0.696 local terms energy: -155.564138 where: bonds (distance) C4'-P energy: -29.737 bonds (distance) P-C4' energy: -27.754 flat angles C4'-P-C4' energy: -30.978 flat angles P-C4'-P energy: -22.190 tors. eta vs tors. theta energy: -44.905 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -578.613033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.613033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.644318 (E_RNA) where: Base-Base interactions energy: -431.141 where: short stacking energy: -163.031 Base-Backbone interact. energy: -0.389 local terms energy: -148.766311 where: bonds (distance) C4'-P energy: -27.076 bonds (distance) P-C4' energy: -26.983 flat angles C4'-P-C4' energy: -28.367 flat angles P-C4'-P energy: -20.769 tors. eta vs tors. theta energy: -45.570 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.652 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -550.345392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.345392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.066245 (E_RNA) where: Base-Base interactions energy: -402.120 where: short stacking energy: -146.962 Base-Backbone interact. energy: 1.070 local terms energy: -150.016390 where: bonds (distance) C4'-P energy: -24.182 bonds (distance) P-C4' energy: -31.353 flat angles C4'-P-C4' energy: -32.657 flat angles P-C4'-P energy: -20.421 tors. eta vs tors. theta energy: -41.403 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: 6 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -524.557992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.557992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.601625 (E_RNA) where: Base-Base interactions energy: -398.612 where: short stacking energy: -147.500 Base-Backbone interact. energy: 1.665 local terms energy: -132.654247 where: bonds (distance) C4'-P energy: -27.967 bonds (distance) P-C4' energy: -24.025 flat angles C4'-P-C4' energy: -24.652 flat angles P-C4'-P energy: -19.844 tors. eta vs tors. theta energy: -36.166 Dist. restrs. and SS energy: 5.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -534.470220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.470220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.822492 (E_RNA) where: Base-Base interactions energy: -390.407 where: short stacking energy: -144.788 Base-Backbone interact. energy: 0.123 local terms energy: -144.538528 where: bonds (distance) C4'-P energy: -28.024 bonds (distance) P-C4' energy: -28.281 flat angles C4'-P-C4' energy: -29.215 flat angles P-C4'-P energy: -21.112 tors. eta vs tors. theta energy: -37.907 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -521.809364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.809364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.766801 (E_RNA) where: Base-Base interactions energy: -377.101 where: short stacking energy: -143.488 Base-Backbone interact. energy: -0.139 local terms energy: -147.526155 where: bonds (distance) C4'-P energy: -21.466 bonds (distance) P-C4' energy: -31.466 flat angles C4'-P-C4' energy: -30.764 flat angles P-C4'-P energy: -24.819 tors. eta vs tors. theta energy: -39.011 Dist. restrs. and SS energy: 2.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -482.035067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.035067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.756385 (E_RNA) where: Base-Base interactions energy: -357.184 where: short stacking energy: -140.249 Base-Backbone interact. energy: -0.142 local terms energy: -129.635298 where: bonds (distance) C4'-P energy: -18.815 bonds (distance) P-C4' energy: -23.031 flat angles C4'-P-C4' energy: -25.737 flat angles P-C4'-P energy: -25.837 tors. eta vs tors. theta energy: -36.215 Dist. restrs. and SS energy: 4.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -471.361533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.361533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.919621 (E_RNA) where: Base-Base interactions energy: -345.824 where: short stacking energy: -121.341 Base-Backbone interact. energy: -1.543 local terms energy: -128.750139 where: bonds (distance) C4'-P energy: -16.796 bonds (distance) P-C4' energy: -23.380 flat angles C4'-P-C4' energy: -26.171 flat angles P-C4'-P energy: -23.756 tors. eta vs tors. theta energy: -38.647 Dist. restrs. and SS energy: 3.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.197 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -453.589381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.589381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.691927 (E_RNA) where: Base-Base interactions energy: -335.935 where: short stacking energy: -129.510 Base-Backbone interact. energy: -0.273 local terms energy: -124.484704 where: bonds (distance) C4'-P energy: -14.671 bonds (distance) P-C4' energy: -31.105 flat angles C4'-P-C4' energy: -22.399 flat angles P-C4'-P energy: -22.637 tors. eta vs tors. theta energy: -33.672 Dist. restrs. and SS energy: 7.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -407.115900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.115900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.251973 (E_RNA) where: Base-Base interactions energy: -295.100 where: short stacking energy: -114.956 Base-Backbone interact. energy: -1.272 local terms energy: -119.880194 where: bonds (distance) C4'-P energy: -23.698 bonds (distance) P-C4' energy: -24.613 flat angles C4'-P-C4' energy: -21.219 flat angles P-C4'-P energy: -19.197 tors. eta vs tors. theta energy: -31.154 Dist. restrs. and SS energy: 9.136 (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: 4 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -588.461005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.461005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.623899 (E_RNA) where: Base-Base interactions energy: -425.945 where: short stacking energy: -158.904 Base-Backbone interact. energy: -0.419 local terms energy: -162.259544 where: bonds (distance) C4'-P energy: -28.395 bonds (distance) P-C4' energy: -29.060 flat angles C4'-P-C4' energy: -33.280 flat angles P-C4'-P energy: -26.638 tors. eta vs tors. theta energy: -44.887 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: 3 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -587.606704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.606704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.770436 (E_RNA) where: Base-Base interactions energy: -431.294 where: short stacking energy: -164.735 Base-Backbone interact. energy: -0.324 local terms energy: -156.152343 where: bonds (distance) C4'-P energy: -28.554 bonds (distance) P-C4' energy: -26.733 flat angles C4'-P-C4' energy: -31.615 flat angles P-C4'-P energy: -22.409 tors. eta vs tors. theta energy: -46.841 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: 9 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -550.996479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.996479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.386081 (E_RNA) where: Base-Base interactions energy: -405.670 where: short stacking energy: -152.168 Base-Backbone interact. energy: 2.295 local terms energy: -149.245365 where: bonds (distance) C4'-P energy: -27.937 bonds (distance) P-C4' energy: -25.169 flat angles C4'-P-C4' energy: -31.897 flat angles P-C4'-P energy: -22.360 tors. eta vs tors. theta energy: -41.881 Dist. restrs. and SS energy: 1.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.234 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -527.848643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.848643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.947685 (E_RNA) where: Base-Base interactions energy: -388.079 where: short stacking energy: -143.932 Base-Backbone interact. energy: -0.612 local terms energy: -141.257084 where: bonds (distance) C4'-P energy: -26.024 bonds (distance) P-C4' energy: -19.093 flat angles C4'-P-C4' energy: -32.109 flat angles P-C4'-P energy: -23.284 tors. eta vs tors. theta energy: -40.748 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: 5, replica: 10 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -523.487886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.487886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.796501 (E_RNA) where: Base-Base interactions energy: -392.168 where: short stacking energy: -146.202 Base-Backbone interact. energy: -1.165 local terms energy: -134.463714 where: bonds (distance) C4'-P energy: -23.375 bonds (distance) P-C4' energy: -20.318 flat angles C4'-P-C4' energy: -28.728 flat angles P-C4'-P energy: -22.084 tors. eta vs tors. theta energy: -39.960 Dist. restrs. and SS energy: 4.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -521.307135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.307135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.731116 (E_RNA) where: Base-Base interactions energy: -388.527 where: short stacking energy: -147.603 Base-Backbone interact. energy: 0.320 local terms energy: -133.524077 where: bonds (distance) C4'-P energy: -19.916 bonds (distance) P-C4' energy: -27.967 flat angles C4'-P-C4' energy: -27.913 flat angles P-C4'-P energy: -17.407 tors. eta vs tors. theta energy: -40.321 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -482.880980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.880980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.294917 (E_RNA) where: Base-Base interactions energy: -362.961 where: short stacking energy: -140.365 Base-Backbone interact. energy: -0.174 local terms energy: -122.159849 where: bonds (distance) C4'-P energy: -23.015 bonds (distance) P-C4' energy: -25.424 flat angles C4'-P-C4' energy: -27.866 flat angles P-C4'-P energy: -9.465 tors. eta vs tors. theta energy: -36.389 Dist. restrs. and SS energy: 2.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -468.869776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.869776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.844024 (E_RNA) where: Base-Base interactions energy: -349.818 where: short stacking energy: -131.025 Base-Backbone interact. energy: 0.471 local terms energy: -128.496741 where: bonds (distance) C4'-P energy: -27.865 bonds (distance) P-C4' energy: -22.889 flat angles C4'-P-C4' energy: -20.126 flat angles P-C4'-P energy: -22.576 tors. eta vs tors. theta energy: -35.041 Dist. restrs. and SS energy: 8.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -478.231555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.231555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.411868 (E_RNA) where: Base-Base interactions energy: -360.631 where: short stacking energy: -131.251 Base-Backbone interact. energy: -0.612 local terms energy: -120.169381 where: bonds (distance) C4'-P energy: -19.556 bonds (distance) P-C4' energy: -16.997 flat angles C4'-P-C4' energy: -25.951 flat angles P-C4'-P energy: -19.723 tors. eta vs tors. theta energy: -37.942 Dist. restrs. and SS energy: 3.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -460.028539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.028539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.153187 (E_RNA) where: Base-Base interactions energy: -349.807 where: short stacking energy: -142.164 Base-Backbone interact. energy: -0.307 local terms energy: -115.040178 where: bonds (distance) C4'-P energy: -21.710 bonds (distance) P-C4' energy: -18.509 flat angles C4'-P-C4' energy: -29.662 flat angles P-C4'-P energy: -13.412 tors. eta vs tors. theta energy: -31.748 Dist. restrs. and SS energy: 5.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -592.248832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.248832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.394388 (E_RNA) where: Base-Base interactions energy: -429.002 where: short stacking energy: -160.523 Base-Backbone interact. energy: -0.407 local terms energy: -162.985446 where: bonds (distance) C4'-P energy: -22.153 bonds (distance) P-C4' energy: -30.116 flat angles C4'-P-C4' energy: -35.554 flat angles P-C4'-P energy: -26.699 tors. eta vs tors. theta energy: -48.463 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: 3 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -583.295160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.295160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.751173 (E_RNA) where: Base-Base interactions energy: -423.636 where: short stacking energy: -158.922 Base-Backbone interact. energy: -0.594 local terms energy: -159.521601 where: bonds (distance) C4'-P energy: -29.785 bonds (distance) P-C4' energy: -29.248 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -24.510 tors. eta vs tors. theta energy: -46.610 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -546.828873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.828873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.142563 (E_RNA) where: Base-Base interactions energy: -399.851 where: short stacking energy: -143.412 Base-Backbone interact. energy: 4.288 local terms energy: -151.579405 where: bonds (distance) C4'-P energy: -22.868 bonds (distance) P-C4' energy: -26.878 flat angles C4'-P-C4' energy: -35.206 flat angles P-C4'-P energy: -24.248 tors. eta vs tors. theta energy: -42.380 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -535.593879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.593879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.133503 (E_RNA) where: Base-Base interactions energy: -387.459 where: short stacking energy: -149.913 Base-Backbone interact. energy: -0.163 local terms energy: -153.510997 where: bonds (distance) C4'-P energy: -27.556 bonds (distance) P-C4' energy: -30.267 flat angles C4'-P-C4' energy: -34.996 flat angles P-C4'-P energy: -19.226 tors. eta vs tors. theta energy: -41.466 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: 5, replica: 10 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -533.242603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.242603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.078228 (E_RNA) where: Base-Base interactions energy: -392.277 where: short stacking energy: -144.554 Base-Backbone interact. energy: -0.405 local terms energy: -141.395817 where: bonds (distance) C4'-P energy: -28.816 bonds (distance) P-C4' energy: -24.451 flat angles C4'-P-C4' energy: -25.896 flat angles P-C4'-P energy: -19.660 tors. eta vs tors. theta energy: -42.573 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: 6, replica: 1 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -532.939909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.939909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.778377 (E_RNA) where: Base-Base interactions energy: -395.921 where: short stacking energy: -142.586 Base-Backbone interact. energy: -0.200 local terms energy: -137.657850 where: bonds (distance) C4'-P energy: -21.226 bonds (distance) P-C4' energy: -27.628 flat angles C4'-P-C4' energy: -30.173 flat angles P-C4'-P energy: -19.256 tors. eta vs tors. theta energy: -39.375 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -483.312421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.312421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.980431 (E_RNA) where: Base-Base interactions energy: -357.640 where: short stacking energy: -137.414 Base-Backbone interact. energy: 1.425 local terms energy: -132.765389 where: bonds (distance) C4'-P energy: -26.013 bonds (distance) P-C4' energy: -26.832 flat angles C4'-P-C4' energy: -24.724 flat angles P-C4'-P energy: -19.108 tors. eta vs tors. theta energy: -36.089 Dist. restrs. and SS energy: 5.668 (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: 2 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -498.160055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.160055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.190837 (E_RNA) where: Base-Base interactions energy: -369.594 where: short stacking energy: -140.055 Base-Backbone interact. energy: -0.357 local terms energy: -131.239298 where: bonds (distance) C4'-P energy: -24.791 bonds (distance) P-C4' energy: -23.960 flat angles C4'-P-C4' energy: -26.601 flat angles P-C4'-P energy: -18.946 tors. eta vs tors. theta energy: -36.941 Dist. restrs. and SS energy: 3.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -449.955903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.955903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.958231 (E_RNA) where: Base-Base interactions energy: -336.315 where: short stacking energy: -120.555 Base-Backbone interact. energy: 0.468 local terms energy: -125.111347 where: bonds (distance) C4'-P energy: -26.075 bonds (distance) P-C4' energy: -21.454 flat angles C4'-P-C4' energy: -26.515 flat angles P-C4'-P energy: -12.287 tors. eta vs tors. theta energy: -38.781 Dist. restrs. and SS energy: 11.002 (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: 5 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -444.635664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.635664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.512455 (E_RNA) where: Base-Base interactions energy: -325.427 where: short stacking energy: -121.168 Base-Backbone interact. energy: -0.484 local terms energy: -126.601452 where: bonds (distance) C4'-P energy: -23.137 bonds (distance) P-C4' energy: -28.121 flat angles C4'-P-C4' energy: -22.547 flat angles P-C4'-P energy: -16.932 tors. eta vs tors. theta energy: -35.864 Dist. restrs. and SS energy: 7.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -589.249143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.249143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.439416 (E_RNA) where: Base-Base interactions energy: -429.681 where: short stacking energy: -166.379 Base-Backbone interact. energy: -0.487 local terms energy: -159.271474 where: bonds (distance) C4'-P energy: -24.650 bonds (distance) P-C4' energy: -31.385 flat angles C4'-P-C4' energy: -32.062 flat angles P-C4'-P energy: -25.929 tors. eta vs tors. theta energy: -45.247 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -582.758291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.758291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.203156 (E_RNA) where: Base-Base interactions energy: -431.621 where: short stacking energy: -162.878 Base-Backbone interact. energy: -0.442 local terms energy: -151.139991 where: bonds (distance) C4'-P energy: -25.292 bonds (distance) P-C4' energy: -29.859 flat angles C4'-P-C4' energy: -26.216 flat angles P-C4'-P energy: -25.233 tors. eta vs tors. theta energy: -44.541 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -540.350619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.350619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.895643 (E_RNA) where: Base-Base interactions energy: -405.189 where: short stacking energy: -154.811 Base-Backbone interact. energy: -0.091 local terms energy: -136.614986 where: bonds (distance) C4'-P energy: -30.677 bonds (distance) P-C4' energy: -27.392 flat angles C4'-P-C4' energy: -20.800 flat angles P-C4'-P energy: -16.978 tors. eta vs tors. theta energy: -40.766 Dist. restrs. and SS energy: 1.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -559.879931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.879931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.278612 (E_RNA) where: Base-Base interactions energy: -413.065 where: short stacking energy: -154.109 Base-Backbone interact. energy: 4.636 local terms energy: -151.849554 where: bonds (distance) C4'-P energy: -27.199 bonds (distance) P-C4' energy: -32.841 flat angles C4'-P-C4' energy: -31.935 flat angles P-C4'-P energy: -20.871 tors. eta vs tors. theta energy: -39.003 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -537.246009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.246009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.569348 (E_RNA) where: Base-Base interactions energy: -393.102 where: short stacking energy: -147.353 Base-Backbone interact. energy: -0.367 local terms energy: -145.100150 where: bonds (distance) C4'-P energy: -21.765 bonds (distance) P-C4' energy: -28.290 flat angles C4'-P-C4' energy: -29.241 flat angles P-C4'-P energy: -22.014 tors. eta vs tors. theta energy: -43.790 Dist. restrs. and SS energy: 1.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -512.341571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.341571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.040451 (E_RNA) where: Base-Base interactions energy: -374.666 where: short stacking energy: -132.654 Base-Backbone interact. energy: 0.920 local terms energy: -139.293854 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -31.215 flat angles C4'-P-C4' energy: -32.306 flat angles P-C4'-P energy: -18.253 tors. eta vs tors. theta energy: -34.404 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -493.289720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.289720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.165009 (E_RNA) where: Base-Base interactions energy: -367.364 where: short stacking energy: -134.566 Base-Backbone interact. energy: -0.211 local terms energy: -126.589342 where: bonds (distance) C4'-P energy: -22.439 bonds (distance) P-C4' energy: -25.162 flat angles C4'-P-C4' energy: -23.770 flat angles P-C4'-P energy: -18.442 tors. eta vs tors. theta energy: -36.776 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -466.716613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.716613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.889331 (E_RNA) where: Base-Base interactions energy: -349.166 where: short stacking energy: -119.749 Base-Backbone interact. energy: -0.196 local terms energy: -121.527435 where: bonds (distance) C4'-P energy: -22.087 bonds (distance) P-C4' energy: -22.097 flat angles C4'-P-C4' energy: -30.149 flat angles P-C4'-P energy: -13.359 tors. eta vs tors. theta energy: -33.836 Dist. restrs. and SS energy: 4.173 (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: 8 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -445.245255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.245255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.817064 (E_RNA) where: Base-Base interactions energy: -347.175 where: short stacking energy: -130.213 Base-Backbone interact. energy: -1.411 local terms energy: -105.231020 where: bonds (distance) C4'-P energy: -17.464 bonds (distance) P-C4' energy: -14.191 flat angles C4'-P-C4' energy: -23.507 flat angles P-C4'-P energy: -11.782 tors. eta vs tors. theta energy: -38.287 Dist. restrs. and SS energy: 8.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -416.433475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.433475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.265793 (E_RNA) where: Base-Base interactions energy: -308.392 where: short stacking energy: -123.325 Base-Backbone interact. energy: 0.318 local terms energy: -118.927454 where: bonds (distance) C4'-P energy: -21.484 bonds (distance) P-C4' energy: -26.167 flat angles C4'-P-C4' energy: -25.982 flat angles P-C4'-P energy: -10.862 tors. eta vs tors. theta energy: -34.433 Dist. restrs. and SS energy: 9.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.735 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -589.157179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.157179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.339916 (E_RNA) where: Base-Base interactions energy: -426.960 where: short stacking energy: -164.947 Base-Backbone interact. energy: -1.538 local terms energy: -160.841666 where: bonds (distance) C4'-P energy: -32.668 bonds (distance) P-C4' energy: -26.503 flat angles C4'-P-C4' energy: -30.618 flat angles P-C4'-P energy: -25.498 tors. eta vs tors. theta energy: -45.555 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: 37 Temperature: 0.950000 Total energy: -583.118335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.118335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.181080 (E_RNA) where: Base-Base interactions energy: -428.587 where: short stacking energy: -158.164 Base-Backbone interact. energy: -0.956 local terms energy: -153.638149 where: bonds (distance) C4'-P energy: -20.571 bonds (distance) P-C4' energy: -30.094 flat angles C4'-P-C4' energy: -32.901 flat angles P-C4'-P energy: -22.802 tors. eta vs tors. theta energy: -47.270 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -547.618517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.618517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.957392 (E_RNA) where: Base-Base interactions energy: -402.545 where: short stacking energy: -151.032 Base-Backbone interact. energy: 1.036 local terms energy: -146.448412 where: bonds (distance) C4'-P energy: -29.035 bonds (distance) P-C4' energy: -23.734 flat angles C4'-P-C4' energy: -30.139 flat angles P-C4'-P energy: -21.607 tors. eta vs tors. theta energy: -41.934 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -542.642348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.642348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.340692 (E_RNA) where: Base-Base interactions energy: -404.571 where: short stacking energy: -149.412 Base-Backbone interact. energy: -0.821 local terms energy: -139.948225 where: bonds (distance) C4'-P energy: -25.402 bonds (distance) P-C4' energy: -22.458 flat angles C4'-P-C4' energy: -28.149 flat angles P-C4'-P energy: -23.454 tors. eta vs tors. theta energy: -40.486 Dist. restrs. and SS energy: 2.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -536.633703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.633703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.999103 (E_RNA) where: Base-Base interactions energy: -406.521 where: short stacking energy: -151.429 Base-Backbone interact. energy: 2.804 local terms energy: -133.281998 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -16.929 flat angles C4'-P-C4' energy: -24.950 flat angles P-C4'-P energy: -22.555 tors. eta vs tors. theta energy: -42.664 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: 6, replica: 1 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -517.366604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.366604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.706596 (E_RNA) where: Base-Base interactions energy: -385.589 where: short stacking energy: -139.121 Base-Backbone interact. energy: -0.061 local terms energy: -132.056878 where: bonds (distance) C4'-P energy: -24.453 bonds (distance) P-C4' energy: -23.016 flat angles C4'-P-C4' energy: -29.792 flat angles P-C4'-P energy: -18.094 tors. eta vs tors. theta energy: -36.702 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: 2 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -494.862346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.862346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.531438 (E_RNA) where: Base-Base interactions energy: -364.805 where: short stacking energy: -131.754 Base-Backbone interact. energy: 0.847 local terms energy: -131.574279 where: bonds (distance) C4'-P energy: -11.019 bonds (distance) P-C4' energy: -28.953 flat angles C4'-P-C4' energy: -33.887 flat angles P-C4'-P energy: -21.323 tors. eta vs tors. theta energy: -36.394 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: 8 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -441.914009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.914009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.682507 (E_RNA) where: Base-Base interactions energy: -332.908 where: short stacking energy: -124.840 Base-Backbone interact. energy: -1.008 local terms energy: -114.766803 where: bonds (distance) C4'-P energy: -21.209 bonds (distance) P-C4' energy: -19.074 flat angles C4'-P-C4' energy: -27.553 flat angles P-C4'-P energy: -14.837 tors. eta vs tors. theta energy: -32.094 Dist. restrs. and SS energy: 6.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -468.790230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.790230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.748999 (E_RNA) where: Base-Base interactions energy: -346.533 where: short stacking energy: -129.422 Base-Backbone interact. energy: -0.576 local terms energy: -123.640476 where: bonds (distance) C4'-P energy: -18.004 bonds (distance) P-C4' energy: -30.543 flat angles C4'-P-C4' energy: -23.148 flat angles P-C4'-P energy: -17.249 tors. eta vs tors. theta energy: -34.698 Dist. restrs. and SS energy: 1.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -456.404168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.404168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.533480 (E_RNA) where: Base-Base interactions energy: -343.556 where: short stacking energy: -126.831 Base-Backbone interact. energy: -0.062 local terms energy: -114.915846 where: bonds (distance) C4'-P energy: -21.901 bonds (distance) P-C4' energy: -31.865 flat angles C4'-P-C4' energy: -18.823 flat angles P-C4'-P energy: -8.418 tors. eta vs tors. theta energy: -33.909 Dist. restrs. and SS energy: 2.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -587.318873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.318873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.654345 (E_RNA) where: Base-Base interactions energy: -425.773 where: short stacking energy: -157.390 Base-Backbone interact. energy: -0.371 local terms energy: -161.510868 where: bonds (distance) C4'-P energy: -26.813 bonds (distance) P-C4' energy: -30.068 flat angles C4'-P-C4' energy: -31.972 flat angles P-C4'-P energy: -26.882 tors. eta vs tors. theta energy: -45.776 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -580.108973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.108973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.303363 (E_RNA) where: Base-Base interactions energy: -426.947 where: short stacking energy: -161.050 Base-Backbone interact. energy: -0.171 local terms energy: -153.185303 where: bonds (distance) C4'-P energy: -29.708 bonds (distance) P-C4' energy: -25.409 flat angles C4'-P-C4' energy: -28.920 flat angles P-C4'-P energy: -23.984 tors. eta vs tors. theta energy: -45.164 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: 10 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -562.885527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.885527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.265900 (E_RNA) where: Base-Base interactions energy: -423.709 where: short stacking energy: -159.066 Base-Backbone interact. energy: -0.513 local terms energy: -139.044095 where: bonds (distance) C4'-P energy: -19.362 bonds (distance) P-C4' energy: -19.812 flat angles C4'-P-C4' energy: -30.062 flat angles P-C4'-P energy: -24.048 tors. eta vs tors. theta energy: -45.760 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -538.321618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.321618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.403703 (E_RNA) where: Base-Base interactions energy: -392.393 where: short stacking energy: -145.290 Base-Backbone interact. energy: -0.089 local terms energy: -146.921560 where: bonds (distance) C4'-P energy: -28.383 bonds (distance) P-C4' energy: -29.899 flat angles C4'-P-C4' energy: -27.777 flat angles P-C4'-P energy: -22.699 tors. eta vs tors. theta energy: -38.164 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: 5, replica: 9 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -543.342072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.342072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.949258 (E_RNA) where: Base-Base interactions energy: -410.276 where: short stacking energy: -153.080 Base-Backbone interact. energy: 2.136 local terms energy: -135.808740 where: bonds (distance) C4'-P energy: -16.961 bonds (distance) P-C4' energy: -27.974 flat angles C4'-P-C4' energy: -29.349 flat angles P-C4'-P energy: -19.851 tors. eta vs tors. theta energy: -41.672 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -516.112971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.112971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.978227 (E_RNA) where: Base-Base interactions energy: -380.194 where: short stacking energy: -142.925 Base-Backbone interact. energy: -0.011 local terms energy: -139.773752 where: bonds (distance) C4'-P energy: -27.116 bonds (distance) P-C4' energy: -26.774 flat angles C4'-P-C4' energy: -24.821 flat angles P-C4'-P energy: -21.346 tors. eta vs tors. theta energy: -39.716 Dist. restrs. and SS energy: 3.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -507.416146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.416146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.300763 (E_RNA) where: Base-Base interactions energy: -379.061 where: short stacking energy: -130.704 Base-Backbone interact. energy: -0.070 local terms energy: -130.168955 where: bonds (distance) C4'-P energy: -18.903 bonds (distance) P-C4' energy: -30.449 flat angles C4'-P-C4' energy: -30.712 flat angles P-C4'-P energy: -14.368 tors. eta vs tors. theta energy: -35.737 Dist. restrs. and SS energy: 1.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -458.161466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.161466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.036279 (E_RNA) where: Base-Base interactions energy: -344.412 where: short stacking energy: -129.632 Base-Backbone interact. energy: -0.840 local terms energy: -121.784551 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -24.728 flat angles C4'-P-C4' energy: -22.916 flat angles P-C4'-P energy: -12.078 tors. eta vs tors. theta energy: -36.713 Dist. restrs. and SS energy: 8.875 (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: 7 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -471.631498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.631498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.218234 (E_RNA) where: Base-Base interactions energy: -351.379 where: short stacking energy: -130.265 Base-Backbone interact. energy: -1.074 local terms energy: -123.765534 where: bonds (distance) C4'-P energy: -25.230 bonds (distance) P-C4' energy: -20.766 flat angles C4'-P-C4' energy: -25.288 flat angles P-C4'-P energy: -17.142 tors. eta vs tors. theta energy: -35.340 Dist. restrs. and SS energy: 4.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -446.294826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.294826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.395016 (E_RNA) where: Base-Base interactions energy: -326.641 where: short stacking energy: -128.656 Base-Backbone interact. energy: -0.739 local terms energy: -128.014486 where: bonds (distance) C4'-P energy: -16.971 bonds (distance) P-C4' energy: -23.768 flat angles C4'-P-C4' energy: -30.820 flat angles P-C4'-P energy: -20.135 tors. eta vs tors. theta energy: -36.321 Dist. restrs. and SS energy: 9.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -591.144192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.144192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.436594 (E_RNA) where: Base-Base interactions energy: -430.569 where: short stacking energy: -161.934 Base-Backbone interact. energy: -0.350 local terms energy: -160.518024 where: bonds (distance) C4'-P energy: -28.299 bonds (distance) P-C4' energy: -29.627 flat angles C4'-P-C4' energy: -34.570 flat angles P-C4'-P energy: -23.106 tors. eta vs tors. theta energy: -44.916 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -579.956041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.956041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.403893 (E_RNA) where: Base-Base interactions energy: -413.123 where: short stacking energy: -155.961 Base-Backbone interact. energy: -0.309 local terms energy: -166.971847 where: bonds (distance) C4'-P energy: -28.031 bonds (distance) P-C4' energy: -31.467 flat angles C4'-P-C4' energy: -34.258 flat angles P-C4'-P energy: -26.973 tors. eta vs tors. theta energy: -46.243 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: 3 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -574.804698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.804698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.135943 (E_RNA) where: Base-Base interactions energy: -422.032 where: short stacking energy: -160.683 Base-Backbone interact. energy: -0.163 local terms energy: -152.940853 where: bonds (distance) C4'-P energy: -20.198 bonds (distance) P-C4' energy: -25.402 flat angles C4'-P-C4' energy: -32.635 flat angles P-C4'-P energy: -25.800 tors. eta vs tors. theta energy: -48.906 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -538.783029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.783029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.552476 (E_RNA) where: Base-Base interactions energy: -389.459 where: short stacking energy: -143.986 Base-Backbone interact. energy: -0.107 local terms energy: -151.986772 where: bonds (distance) C4'-P energy: -23.581 bonds (distance) P-C4' energy: -29.649 flat angles C4'-P-C4' energy: -31.023 flat angles P-C4'-P energy: -24.950 tors. eta vs tors. theta energy: -42.784 Dist. restrs. and SS energy: 2.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -525.439638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.439638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.279658 (E_RNA) where: Base-Base interactions energy: -375.923 where: short stacking energy: -139.140 Base-Backbone interact. energy: 0.316 local terms energy: -152.672999 where: bonds (distance) C4'-P energy: -29.614 bonds (distance) P-C4' energy: -25.766 flat angles C4'-P-C4' energy: -30.053 flat angles P-C4'-P energy: -25.746 tors. eta vs tors. theta energy: -41.493 Dist. restrs. and SS energy: 2.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -521.288670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.288670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.058416 (E_RNA) where: Base-Base interactions energy: -379.506 where: short stacking energy: -137.819 Base-Backbone interact. energy: -0.195 local terms energy: -142.357187 where: bonds (distance) C4'-P energy: -26.942 bonds (distance) P-C4' energy: -28.566 flat angles C4'-P-C4' energy: -31.620 flat angles P-C4'-P energy: -20.169 tors. eta vs tors. theta energy: -35.060 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -512.674265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.674265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.072791 (E_RNA) where: Base-Base interactions energy: -384.884 where: short stacking energy: -146.552 Base-Backbone interact. energy: -0.142 local terms energy: -130.046894 where: bonds (distance) C4'-P energy: -16.514 bonds (distance) P-C4' energy: -20.352 flat angles C4'-P-C4' energy: -32.988 flat angles P-C4'-P energy: -21.119 tors. eta vs tors. theta energy: -39.074 Dist. restrs. and SS energy: 2.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -475.619079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.619079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.364993 (E_RNA) where: Base-Base interactions energy: -345.602 where: short stacking energy: -129.037 Base-Backbone interact. energy: -0.125 local terms energy: -136.638462 where: bonds (distance) C4'-P energy: -23.500 bonds (distance) P-C4' energy: -28.292 flat angles C4'-P-C4' energy: -29.273 flat angles P-C4'-P energy: -16.146 tors. eta vs tors. theta energy: -39.428 Dist. restrs. and SS energy: 6.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -458.352153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.352153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.275091 (E_RNA) where: Base-Base interactions energy: -334.892 where: short stacking energy: -128.160 Base-Backbone interact. energy: -0.635 local terms energy: -130.747771 where: bonds (distance) C4'-P energy: -21.677 bonds (distance) P-C4' energy: -32.578 flat angles C4'-P-C4' energy: -23.742 flat angles P-C4'-P energy: -16.233 tors. eta vs tors. theta energy: -36.518 Dist. restrs. and SS energy: 7.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -473.850475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.850475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.369067 (E_RNA) where: Base-Base interactions energy: -345.885 where: short stacking energy: -128.709 Base-Backbone interact. energy: -0.015 local terms energy: -131.868115 where: bonds (distance) C4'-P energy: -19.916 bonds (distance) P-C4' energy: -28.188 flat angles C4'-P-C4' energy: -31.596 flat angles P-C4'-P energy: -14.095 tors. eta vs tors. theta energy: -38.073 Dist. restrs. and SS energy: 1.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.399 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -592.379786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.379786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.612896 (E_RNA) where: Base-Base interactions energy: -427.295 where: short stacking energy: -160.733 Base-Backbone interact. energy: -0.423 local terms energy: -164.895382 where: bonds (distance) C4'-P energy: -28.644 bonds (distance) P-C4' energy: -29.487 flat angles C4'-P-C4' energy: -30.943 flat angles P-C4'-P energy: -28.552 tors. eta vs tors. theta energy: -47.270 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -581.635814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.635814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.886015 (E_RNA) where: Base-Base interactions energy: -424.655 where: short stacking energy: -156.601 Base-Backbone interact. energy: -0.598 local terms energy: -156.632949 where: bonds (distance) C4'-P energy: -26.241 bonds (distance) P-C4' energy: -30.351 flat angles C4'-P-C4' energy: -30.184 flat angles P-C4'-P energy: -23.444 tors. eta vs tors. theta energy: -46.413 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: 3, replica: 3 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -573.696743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.696743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.907553 (E_RNA) where: Base-Base interactions energy: -421.938 where: short stacking energy: -162.751 Base-Backbone interact. energy: -0.728 local terms energy: -151.241948 where: bonds (distance) C4'-P energy: -23.141 bonds (distance) P-C4' energy: -28.724 flat angles C4'-P-C4' energy: -29.325 flat angles P-C4'-P energy: -23.587 tors. eta vs tors. theta energy: -46.465 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: 6 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -545.218819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.218819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.544579 (E_RNA) where: Base-Base interactions energy: -405.858 where: short stacking energy: -153.669 Base-Backbone interact. energy: -0.066 local terms energy: -139.620468 where: bonds (distance) C4'-P energy: -26.697 bonds (distance) P-C4' energy: -24.029 flat angles C4'-P-C4' energy: -20.839 flat angles P-C4'-P energy: -24.516 tors. eta vs tors. theta energy: -43.539 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -526.855612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.855612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.322391 (E_RNA) where: Base-Base interactions energy: -388.830 where: short stacking energy: -142.198 Base-Backbone interact. energy: -0.667 local terms energy: -137.825439 where: bonds (distance) C4'-P energy: -23.071 bonds (distance) P-C4' energy: -24.468 flat angles C4'-P-C4' energy: -30.803 flat angles P-C4'-P energy: -20.804 tors. eta vs tors. theta energy: -38.679 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: 6, replica: 2 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -511.578408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.578408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.144293 (E_RNA) where: Base-Base interactions energy: -375.712 where: short stacking energy: -140.269 Base-Backbone interact. energy: -0.044 local terms energy: -138.387614 where: bonds (distance) C4'-P energy: -21.597 bonds (distance) P-C4' energy: -27.799 flat angles C4'-P-C4' energy: -26.437 flat angles P-C4'-P energy: -24.601 tors. eta vs tors. theta energy: -37.953 Dist. restrs. and SS energy: 2.566 (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: 7 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -515.796294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.796294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.037604 (E_RNA) where: Base-Base interactions energy: -384.231 where: short stacking energy: -148.165 Base-Backbone interact. energy: 0.590 local terms energy: -134.396530 where: bonds (distance) C4'-P energy: -23.788 bonds (distance) P-C4' energy: -31.732 flat angles C4'-P-C4' energy: -25.464 flat angles P-C4'-P energy: -14.414 tors. eta vs tors. theta energy: -38.999 Dist. restrs. and SS energy: 2.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -493.975778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.975778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.572542 (E_RNA) where: Base-Base interactions energy: -358.486 where: short stacking energy: -125.916 Base-Backbone interact. energy: 2.290 local terms energy: -142.377144 where: bonds (distance) C4'-P energy: -27.333 bonds (distance) P-C4' energy: -23.496 flat angles C4'-P-C4' energy: -30.133 flat angles P-C4'-P energy: -24.051 tors. eta vs tors. theta energy: -37.364 Dist. restrs. and SS energy: 4.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -549.638582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.638582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.080064 (E_RNA) where: Base-Base interactions energy: -403.650 where: short stacking energy: -152.053 Base-Backbone interact. energy: -0.003 local terms energy: -146.426749 where: bonds (distance) C4'-P energy: -24.827 bonds (distance) P-C4' energy: -24.212 flat angles C4'-P-C4' energy: -26.572 flat angles P-C4'-P energy: -23.223 tors. eta vs tors. theta energy: -47.593 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: 8 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -451.280633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.280633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.885093 (E_RNA) where: Base-Base interactions energy: -343.128 where: short stacking energy: -131.134 Base-Backbone interact. energy: 0.682 local terms energy: -118.438808 where: bonds (distance) C4'-P energy: -26.477 bonds (distance) P-C4' energy: -21.726 flat angles C4'-P-C4' energy: -22.165 flat angles P-C4'-P energy: -9.740 tors. eta vs tors. theta energy: -38.330 Dist. restrs. and SS energy: 9.604 (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: 4 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -596.183494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.183494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.307155 (E_RNA) where: Base-Base interactions energy: -438.819 where: short stacking energy: -164.836 Base-Backbone interact. energy: -0.289 local terms energy: -157.199733 where: bonds (distance) C4'-P energy: -28.633 bonds (distance) P-C4' energy: -23.402 flat angles C4'-P-C4' energy: -33.440 flat angles P-C4'-P energy: -23.754 tors. eta vs tors. theta energy: -47.970 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: 10 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -583.806728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.806728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.119379 (E_RNA) where: Base-Base interactions energy: -421.529 where: short stacking energy: -160.313 Base-Backbone interact. energy: -1.055 local terms energy: -161.534945 where: bonds (distance) C4'-P energy: -31.070 bonds (distance) P-C4' energy: -29.163 flat angles C4'-P-C4' energy: -30.042 flat angles P-C4'-P energy: -24.554 tors. eta vs tors. theta energy: -46.706 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -576.369025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.369025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.409598 (E_RNA) where: Base-Base interactions energy: -431.745 where: short stacking energy: -168.090 Base-Backbone interact. energy: -0.468 local terms energy: -144.196408 where: bonds (distance) C4'-P energy: -21.250 bonds (distance) P-C4' energy: -26.968 flat angles C4'-P-C4' energy: -28.363 flat angles P-C4'-P energy: -22.979 tors. eta vs tors. theta energy: -44.637 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -536.778223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.778223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.644027 (E_RNA) where: Base-Base interactions energy: -399.194 where: short stacking energy: -147.810 Base-Backbone interact. energy: 2.662 local terms energy: -145.112656 where: bonds (distance) C4'-P energy: -23.753 bonds (distance) P-C4' energy: -33.398 flat angles C4'-P-C4' energy: -29.750 flat angles P-C4'-P energy: -20.055 tors. eta vs tors. theta energy: -38.156 Dist. restrs. and SS energy: 4.866 (S_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: 41 Temperature: 1.100000 Total energy: -552.351756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.351756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.775778 (E_RNA) where: Base-Base interactions energy: -412.506 where: short stacking energy: -155.102 Base-Backbone interact. energy: -0.001 local terms energy: -140.268956 where: bonds (distance) C4'-P energy: -22.307 bonds (distance) P-C4' energy: -21.208 flat angles C4'-P-C4' energy: -31.484 flat angles P-C4'-P energy: -20.150 tors. eta vs tors. theta energy: -45.120 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -503.159887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.159887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.006591 (E_RNA) where: Base-Base interactions energy: -370.340 where: short stacking energy: -148.391 Base-Backbone interact. energy: -0.009 local terms energy: -139.657993 where: bonds (distance) C4'-P energy: -21.025 bonds (distance) P-C4' energy: -29.017 flat angles C4'-P-C4' energy: -29.481 flat angles P-C4'-P energy: -18.833 tors. eta vs tors. theta energy: -41.301 Dist. restrs. and SS energy: 6.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -507.782528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.782528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.091565 (E_RNA) where: Base-Base interactions energy: -380.939 where: short stacking energy: -143.168 Base-Backbone interact. energy: 1.665 local terms energy: -129.817693 where: bonds (distance) C4'-P energy: -19.148 bonds (distance) P-C4' energy: -19.520 flat angles C4'-P-C4' energy: -31.691 flat angles P-C4'-P energy: -21.334 tors. eta vs tors. theta energy: -38.126 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: 8, replica: 5 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -565.433020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.433020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.754408 (E_RNA) where: Base-Base interactions energy: -415.977 where: short stacking energy: -162.250 Base-Backbone interact. energy: -0.001 local terms energy: -149.776350 where: bonds (distance) C4'-P energy: -22.747 bonds (distance) P-C4' energy: -25.130 flat angles C4'-P-C4' energy: -30.404 flat angles P-C4'-P energy: -20.540 tors. eta vs tors. theta energy: -50.954 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: 9, replica: 1 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -492.830251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.830251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.430185 (E_RNA) where: Base-Base interactions energy: -363.538 where: short stacking energy: -127.272 Base-Backbone interact. energy: 0.577 local terms energy: -130.468662 where: bonds (distance) C4'-P energy: -21.352 bonds (distance) P-C4' energy: -26.033 flat angles C4'-P-C4' energy: -29.987 flat angles P-C4'-P energy: -18.365 tors. eta vs tors. theta energy: -34.732 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: 8 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -426.450689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.450689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.805338 (E_RNA) where: Base-Base interactions energy: -309.927 where: short stacking energy: -114.826 Base-Backbone interact. energy: 1.764 local terms energy: -123.642376 where: bonds (distance) C4'-P energy: -26.174 bonds (distance) P-C4' energy: -23.600 flat angles C4'-P-C4' energy: -25.720 flat angles P-C4'-P energy: -12.030 tors. eta vs tors. theta energy: -36.118 Dist. restrs. and SS energy: 5.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -596.176053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.176053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.628355 (E_RNA) where: Base-Base interactions energy: -432.219 where: short stacking energy: -164.341 Base-Backbone interact. energy: -0.386 local terms energy: -164.022481 where: bonds (distance) C4'-P energy: -26.342 bonds (distance) P-C4' energy: -30.105 flat angles C4'-P-C4' energy: -33.689 flat angles P-C4'-P energy: -25.850 tors. eta vs tors. theta energy: -48.036 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -582.867201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.867201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.898441 (E_RNA) where: Base-Base interactions energy: -433.117 where: short stacking energy: -160.289 Base-Backbone interact. energy: -0.117 local terms energy: -149.664484 where: bonds (distance) C4'-P energy: -21.573 bonds (distance) P-C4' energy: -26.539 flat angles C4'-P-C4' energy: -34.120 flat angles P-C4'-P energy: -20.802 tors. eta vs tors. theta energy: -46.630 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -584.451786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.451786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.640652 (E_RNA) where: Base-Base interactions energy: -428.129 where: short stacking energy: -161.248 Base-Backbone interact. energy: -0.373 local terms energy: -156.466759 where: bonds (distance) C4'-P energy: -23.967 bonds (distance) P-C4' energy: -26.098 flat angles C4'-P-C4' energy: -33.788 flat angles P-C4'-P energy: -26.339 tors. eta vs tors. theta energy: -46.274 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -543.253697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.253697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.620577 (E_RNA) where: Base-Base interactions energy: -394.753 where: short stacking energy: -144.786 Base-Backbone interact. energy: 0.631 local terms energy: -149.498237 where: bonds (distance) C4'-P energy: -25.970 bonds (distance) P-C4' energy: -29.234 flat angles C4'-P-C4' energy: -28.476 flat angles P-C4'-P energy: -23.574 tors. eta vs tors. theta energy: -42.244 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: 6 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -569.195927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.195927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.532844 (E_RNA) where: Base-Base interactions energy: -419.729 where: short stacking energy: -161.395 Base-Backbone interact. energy: -0.001 local terms energy: -149.802671 where: bonds (distance) C4'-P energy: -27.026 bonds (distance) P-C4' energy: -25.244 flat angles C4'-P-C4' energy: -26.729 flat angles P-C4'-P energy: -22.158 tors. eta vs tors. theta energy: -48.645 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: 7 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -494.128492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.128492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.038281 (E_RNA) where: Base-Base interactions energy: -364.812 where: short stacking energy: -144.515 Base-Backbone interact. energy: -0.234 local terms energy: -130.992441 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -19.809 flat angles C4'-P-C4' energy: -24.949 flat angles P-C4'-P energy: -23.446 tors. eta vs tors. theta energy: -36.546 Dist. restrs. and SS energy: 1.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -584.694773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.694773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.266313 (E_RNA) where: Base-Base interactions energy: -428.357 where: short stacking energy: -168.532 Base-Backbone interact. energy: -0.001 local terms energy: -156.908060 where: bonds (distance) C4'-P energy: -27.111 bonds (distance) P-C4' energy: -28.729 flat angles C4'-P-C4' energy: -31.437 flat angles P-C4'-P energy: -21.231 tors. eta vs tors. theta energy: -48.401 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: 8, replica: 2 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -494.623613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.623613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.842909 (E_RNA) where: Base-Base interactions energy: -373.098 where: short stacking energy: -136.915 Base-Backbone interact. energy: 0.371 local terms energy: -123.115588 where: bonds (distance) C4'-P energy: -20.739 bonds (distance) P-C4' energy: -21.789 flat angles C4'-P-C4' energy: -24.216 flat angles P-C4'-P energy: -18.712 tors. eta vs tors. theta energy: -37.660 Dist. restrs. and SS energy: 1.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -494.688993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.688993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.736058 (E_RNA) where: Base-Base interactions energy: -367.918 where: short stacking energy: -136.427 Base-Backbone interact. energy: 0.890 local terms energy: -130.707935 where: bonds (distance) C4'-P energy: -24.031 bonds (distance) P-C4' energy: -28.580 flat angles C4'-P-C4' energy: -29.081 flat angles P-C4'-P energy: -14.457 tors. eta vs tors. theta energy: -34.558 Dist. restrs. and SS energy: 3.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -428.767361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.767361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.521069 (E_RNA) where: Base-Base interactions energy: -321.524 where: short stacking energy: -122.224 Base-Backbone interact. energy: -0.336 local terms energy: -111.661618 where: bonds (distance) C4'-P energy: -16.078 bonds (distance) P-C4' energy: -25.838 flat angles C4'-P-C4' energy: -25.284 flat angles P-C4'-P energy: -13.893 tors. eta vs tors. theta energy: -30.568 Dist. restrs. and SS energy: 4.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -595.913467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.913467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.013615 (E_RNA) where: Base-Base interactions energy: -439.858 where: short stacking energy: -169.222 Base-Backbone interact. energy: -0.683 local terms energy: -155.472067 where: bonds (distance) C4'-P energy: -25.186 bonds (distance) P-C4' energy: -28.458 flat angles C4'-P-C4' energy: -31.315 flat angles P-C4'-P energy: -22.937 tors. eta vs tors. theta energy: -47.575 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: 3 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -589.172448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.172448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.319797 (E_RNA) where: Base-Base interactions energy: -434.795 where: short stacking energy: -170.134 Base-Backbone interact. energy: 0.123 local terms energy: -155.060732 where: bonds (distance) C4'-P energy: -27.854 bonds (distance) P-C4' energy: -24.632 flat angles C4'-P-C4' energy: -33.195 flat angles P-C4'-P energy: -23.943 tors. eta vs tors. theta energy: -45.437 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.413 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -575.527337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.527337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.700170 (E_RNA) where: Base-Base interactions energy: -426.231 where: short stacking energy: -159.840 Base-Backbone interact. energy: -0.154 local terms energy: -149.315257 where: bonds (distance) C4'-P energy: -28.413 bonds (distance) P-C4' energy: -31.107 flat angles C4'-P-C4' energy: -24.846 flat angles P-C4'-P energy: -20.443 tors. eta vs tors. theta energy: -44.507 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: 6 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -585.942247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.942247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.089389 (E_RNA) where: Base-Base interactions energy: -428.189 where: short stacking energy: -158.558 Base-Backbone interact. energy: -0.577 local terms energy: -157.323363 where: bonds (distance) C4'-P energy: -24.072 bonds (distance) P-C4' energy: -31.273 flat angles C4'-P-C4' energy: -29.616 flat angles P-C4'-P energy: -23.640 tors. eta vs tors. theta energy: -48.723 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -534.181403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.181403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.414348 (E_RNA) where: Base-Base interactions energy: -394.716 where: short stacking energy: -142.466 Base-Backbone interact. energy: -0.766 local terms energy: -139.932434 where: bonds (distance) C4'-P energy: -23.642 bonds (distance) P-C4' energy: -23.871 flat angles C4'-P-C4' energy: -29.186 flat angles P-C4'-P energy: -22.207 tors. eta vs tors. theta energy: -41.027 Dist. restrs. and SS energy: 1.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -582.394363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.394363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.737757 (E_RNA) where: Base-Base interactions energy: -430.600 where: short stacking energy: -165.124 Base-Backbone interact. energy: -0.003 local terms energy: -152.735761 where: bonds (distance) C4'-P energy: -22.639 bonds (distance) P-C4' energy: -26.145 flat angles C4'-P-C4' energy: -33.261 flat angles P-C4'-P energy: -23.583 tors. eta vs tors. theta energy: -47.107 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.601 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -503.537273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.537273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.553553 (E_RNA) where: Base-Base interactions energy: -372.745 where: short stacking energy: -141.550 Base-Backbone interact. energy: 1.360 local terms energy: -134.168423 where: bonds (distance) C4'-P energy: -23.482 bonds (distance) P-C4' energy: -28.633 flat angles C4'-P-C4' energy: -25.337 flat angles P-C4'-P energy: -19.810 tors. eta vs tors. theta energy: -36.907 Dist. restrs. and SS energy: 2.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -511.022642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.022642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.826765 (E_RNA) where: Base-Base interactions energy: -385.009 where: short stacking energy: -144.642 Base-Backbone interact. energy: 2.603 local terms energy: -133.421232 where: bonds (distance) C4'-P energy: -22.028 bonds (distance) P-C4' energy: -27.167 flat angles C4'-P-C4' energy: -27.779 flat angles P-C4'-P energy: -18.382 tors. eta vs tors. theta energy: -38.065 Dist. restrs. and SS energy: 4.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -523.365437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.365437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.687320 (E_RNA) where: Base-Base interactions energy: -380.462 where: short stacking energy: -147.842 Base-Backbone interact. energy: 0.430 local terms energy: -146.655034 where: bonds (distance) C4'-P energy: -28.533 bonds (distance) P-C4' energy: -24.168 flat angles C4'-P-C4' energy: -29.262 flat angles P-C4'-P energy: -25.913 tors. eta vs tors. theta energy: -38.779 Dist. restrs. and SS energy: 3.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -435.274086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.274086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.766623 (E_RNA) where: Base-Base interactions energy: -327.176 where: short stacking energy: -120.490 Base-Backbone interact. energy: -0.626 local terms energy: -114.964751 where: bonds (distance) C4'-P energy: -19.675 bonds (distance) P-C4' energy: -20.294 flat angles C4'-P-C4' energy: -30.443 flat angles P-C4'-P energy: -11.488 tors. eta vs tors. theta energy: -33.065 Dist. restrs. and SS energy: 7.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -591.623247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.623247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.645950 (E_RNA) where: Base-Base interactions energy: -428.804 where: short stacking energy: -164.877 Base-Backbone interact. energy: -1.721 local terms energy: -161.120375 where: bonds (distance) C4'-P energy: -31.856 bonds (distance) P-C4' energy: -27.228 flat angles C4'-P-C4' energy: -28.901 flat angles P-C4'-P energy: -26.329 tors. eta vs tors. theta energy: -46.807 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -595.883490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.883490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.015124 (E_RNA) where: Base-Base interactions energy: -433.677 where: short stacking energy: -166.202 Base-Backbone interact. energy: -0.458 local terms energy: -162.379318 where: bonds (distance) C4'-P energy: -28.860 bonds (distance) P-C4' energy: -29.126 flat angles C4'-P-C4' energy: -31.302 flat angles P-C4'-P energy: -27.860 tors. eta vs tors. theta energy: -45.231 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.499 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -576.114766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.114766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.342451 (E_RNA) where: Base-Base interactions energy: -429.064 where: short stacking energy: -162.060 Base-Backbone interact. energy: -0.507 local terms energy: -146.771038 where: bonds (distance) C4'-P energy: -26.369 bonds (distance) P-C4' energy: -23.211 flat angles C4'-P-C4' energy: -29.432 flat angles P-C4'-P energy: -24.307 tors. eta vs tors. theta energy: -43.453 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: 4, replica: 6 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -589.250593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.250593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.582203 (E_RNA) where: Base-Base interactions energy: -435.309 where: short stacking energy: -170.251 Base-Backbone interact. energy: -0.002 local terms energy: -154.271207 where: bonds (distance) C4'-P energy: -27.208 bonds (distance) P-C4' energy: -26.615 flat angles C4'-P-C4' energy: -31.184 flat angles P-C4'-P energy: -20.083 tors. eta vs tors. theta energy: -49.181 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: 5 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -593.688712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.688712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.084242 (E_RNA) where: Base-Base interactions energy: -432.409 where: short stacking energy: -164.915 Base-Backbone interact. energy: -0.281 local terms energy: -161.983078 where: bonds (distance) C4'-P energy: -26.347 bonds (distance) P-C4' energy: -29.822 flat angles C4'-P-C4' energy: -30.294 flat angles P-C4'-P energy: -24.731 tors. eta vs tors. theta energy: -50.788 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.589 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -531.507270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.507270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.151861 (E_RNA) where: Base-Base interactions energy: -383.216 where: short stacking energy: -141.367 Base-Backbone interact. energy: 0.424 local terms energy: -149.359123 where: bonds (distance) C4'-P energy: -26.840 bonds (distance) P-C4' energy: -29.006 flat angles C4'-P-C4' energy: -28.988 flat angles P-C4'-P energy: -24.445 tors. eta vs tors. theta energy: -40.080 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: 2 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -509.142922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.142922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.968828 (E_RNA) where: Base-Base interactions energy: -373.626 where: short stacking energy: -143.980 Base-Backbone interact. energy: -0.001 local terms energy: -137.341492 where: bonds (distance) C4'-P energy: -24.902 bonds (distance) P-C4' energy: -29.499 flat angles C4'-P-C4' energy: -26.139 flat angles P-C4'-P energy: -17.451 tors. eta vs tors. theta energy: -39.350 Dist. restrs. and SS energy: 1.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -483.504464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.504464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.014226 (E_RNA) where: Base-Base interactions energy: -355.270 where: short stacking energy: -129.196 Base-Backbone interact. energy: -1.352 local terms energy: -130.392540 where: bonds (distance) C4'-P energy: -23.983 bonds (distance) P-C4' energy: -21.567 flat angles C4'-P-C4' energy: -29.398 flat angles P-C4'-P energy: -18.476 tors. eta vs tors. theta energy: -36.969 Dist. restrs. and SS energy: 3.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -504.882486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.882486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.378083 (E_RNA) where: Base-Base interactions energy: -377.872 where: short stacking energy: -145.445 Base-Backbone interact. energy: 1.310 local terms energy: -129.815731 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -19.782 flat angles C4'-P-C4' energy: -23.195 flat angles P-C4'-P energy: -20.309 tors. eta vs tors. theta energy: -40.937 Dist. restrs. and SS energy: 1.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -457.132719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.132719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.095422 (E_RNA) where: Base-Base interactions energy: -330.599 where: short stacking energy: -125.849 Base-Backbone interact. energy: -0.448 local terms energy: -133.048479 where: bonds (distance) C4'-P energy: -22.357 bonds (distance) P-C4' energy: -26.506 flat angles C4'-P-C4' energy: -25.480 flat angles P-C4'-P energy: -19.009 tors. eta vs tors. theta energy: -39.697 Dist. restrs. and SS energy: 6.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -595.107806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.107806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.348514 (E_RNA) where: Base-Base interactions energy: -433.180 where: short stacking energy: -161.707 Base-Backbone interact. energy: -1.388 local terms energy: -160.780786 where: bonds (distance) C4'-P energy: -29.054 bonds (distance) P-C4' energy: -32.985 flat angles C4'-P-C4' energy: -28.544 flat angles P-C4'-P energy: -24.494 tors. eta vs tors. theta energy: -45.703 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -580.691440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.691440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.918850 (E_RNA) where: Base-Base interactions energy: -432.958 where: short stacking energy: -163.923 Base-Backbone interact. energy: -1.044 local terms energy: -146.917139 where: bonds (distance) C4'-P energy: -21.069 bonds (distance) P-C4' energy: -26.887 flat angles C4'-P-C4' energy: -29.603 flat angles P-C4'-P energy: -23.199 tors. eta vs tors. theta energy: -46.159 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -582.206024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.206024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.427399 (E_RNA) where: Base-Base interactions energy: -427.756 where: short stacking energy: -160.964 Base-Backbone interact. energy: -0.602 local terms energy: -154.069146 where: bonds (distance) C4'-P energy: -26.280 bonds (distance) P-C4' energy: -30.399 flat angles C4'-P-C4' energy: -29.365 flat angles P-C4'-P energy: -23.997 tors. eta vs tors. theta energy: -44.028 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -600.891014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.891014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.142038 (E_RNA) where: Base-Base interactions energy: -435.109 where: short stacking energy: -170.362 Base-Backbone interact. energy: -0.000 local terms energy: -166.317611 where: bonds (distance) C4'-P energy: -27.345 bonds (distance) P-C4' energy: -31.033 flat angles C4'-P-C4' energy: -31.001 flat angles P-C4'-P energy: -26.752 tors. eta vs tors. theta energy: -50.187 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -582.557796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.557796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.804913 (E_RNA) where: Base-Base interactions energy: -434.649 where: short stacking energy: -166.554 Base-Backbone interact. energy: -0.003 local terms energy: -148.153539 where: bonds (distance) C4'-P energy: -23.428 bonds (distance) P-C4' energy: -25.608 flat angles C4'-P-C4' energy: -26.769 flat angles P-C4'-P energy: -23.483 tors. eta vs tors. theta energy: -48.866 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -528.663819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.663819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.255682 (E_RNA) where: Base-Base interactions energy: -391.247 where: short stacking energy: -137.883 Base-Backbone interact. energy: 0.717 local terms energy: -138.725120 where: bonds (distance) C4'-P energy: -23.076 bonds (distance) P-C4' energy: -26.257 flat angles C4'-P-C4' energy: -28.766 flat angles P-C4'-P energy: -23.926 tors. eta vs tors. theta energy: -36.700 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -502.957346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.957346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.545809 (E_RNA) where: Base-Base interactions energy: -384.168 where: short stacking energy: -139.145 Base-Backbone interact. energy: 1.128 local terms energy: -120.506377 where: bonds (distance) C4'-P energy: -17.640 bonds (distance) P-C4' energy: -20.449 flat angles C4'-P-C4' energy: -26.392 flat angles P-C4'-P energy: -18.987 tors. eta vs tors. theta energy: -37.038 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -498.135761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.135761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.327853 (E_RNA) where: Base-Base interactions energy: -372.855 where: short stacking energy: -135.363 Base-Backbone interact. energy: -0.497 local terms energy: -130.976237 where: bonds (distance) C4'-P energy: -21.097 bonds (distance) P-C4' energy: -28.219 flat angles C4'-P-C4' energy: -29.905 flat angles P-C4'-P energy: -14.589 tors. eta vs tors. theta energy: -37.165 Dist. restrs. and SS energy: 6.192 (S_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: 45 Temperature: 1.300000 Total energy: -486.177134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.177134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.104763 (E_RNA) where: Base-Base interactions energy: -369.563 where: short stacking energy: -141.575 Base-Backbone interact. energy: 0.656 local terms energy: -119.197893 where: bonds (distance) C4'-P energy: -10.819 bonds (distance) P-C4' energy: -23.792 flat angles C4'-P-C4' energy: -26.788 flat angles P-C4'-P energy: -18.187 tors. eta vs tors. theta energy: -39.612 Dist. restrs. and SS energy: 1.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -454.229497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.229497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.087060 (E_RNA) where: Base-Base interactions energy: -329.991 where: short stacking energy: -124.421 Base-Backbone interact. energy: -0.035 local terms energy: -132.060576 where: bonds (distance) C4'-P energy: -27.788 bonds (distance) P-C4' energy: -21.770 flat angles C4'-P-C4' energy: -26.676 flat angles P-C4'-P energy: -21.230 tors. eta vs tors. theta energy: -34.597 Dist. restrs. and SS energy: 7.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -589.891253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.891253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.212177 (E_RNA) where: Base-Base interactions energy: -424.388 where: short stacking energy: -159.016 Base-Backbone interact. energy: -0.717 local terms energy: -165.107114 where: bonds (distance) C4'-P energy: -26.865 bonds (distance) P-C4' energy: -32.464 flat angles C4'-P-C4' energy: -31.874 flat angles P-C4'-P energy: -27.194 tors. eta vs tors. theta energy: -46.711 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: 2, replica: 4 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -583.496334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.496334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.744334 (E_RNA) where: Base-Base interactions energy: -426.857 where: short stacking energy: -162.891 Base-Backbone interact. energy: -0.296 local terms energy: -156.591705 where: bonds (distance) C4'-P energy: -26.413 bonds (distance) P-C4' energy: -30.384 flat angles C4'-P-C4' energy: -30.335 flat angles P-C4'-P energy: -22.378 tors. eta vs tors. theta energy: -47.082 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -598.350607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.350607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.693023 (E_RNA) where: Base-Base interactions energy: -431.068 where: short stacking energy: -167.867 Base-Backbone interact. energy: -0.001 local terms energy: -167.623447 where: bonds (distance) C4'-P energy: -30.418 bonds (distance) P-C4' energy: -26.770 flat angles C4'-P-C4' energy: -33.711 flat angles P-C4'-P energy: -25.889 tors. eta vs tors. theta energy: -50.835 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -576.718100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.718100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.954613 (E_RNA) where: Base-Base interactions energy: -431.629 where: short stacking energy: -163.969 Base-Backbone interact. energy: -0.930 local terms energy: -144.395067 where: bonds (distance) C4'-P energy: -23.544 bonds (distance) P-C4' energy: -22.250 flat angles C4'-P-C4' energy: -32.447 flat angles P-C4'-P energy: -19.804 tors. eta vs tors. theta energy: -46.351 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: 6 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -575.737769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.737769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.173017 (E_RNA) where: Base-Base interactions energy: -427.473 where: short stacking energy: -170.317 Base-Backbone interact. energy: -0.002 local terms energy: -148.697780 where: bonds (distance) C4'-P energy: -27.043 bonds (distance) P-C4' energy: -26.478 flat angles C4'-P-C4' energy: -21.982 flat angles P-C4'-P energy: -26.194 tors. eta vs tors. theta energy: -47.000 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: 6, replica: 9 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -527.634549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.634549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.058229 (E_RNA) where: Base-Base interactions energy: -392.338 where: short stacking energy: -152.590 Base-Backbone interact. energy: 0.494 local terms energy: -141.213981 where: bonds (distance) C4'-P energy: -25.547 bonds (distance) P-C4' energy: -23.092 flat angles C4'-P-C4' energy: -32.216 flat angles P-C4'-P energy: -20.969 tors. eta vs tors. theta energy: -39.389 Dist. restrs. and SS energy: 5.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -500.035321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.035321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.528652 (E_RNA) where: Base-Base interactions energy: -362.836 where: short stacking energy: -131.813 Base-Backbone interact. energy: -0.091 local terms energy: -142.601380 where: bonds (distance) C4'-P energy: -26.050 bonds (distance) P-C4' energy: -32.008 flat angles C4'-P-C4' energy: -26.642 flat angles P-C4'-P energy: -21.877 tors. eta vs tors. theta energy: -36.024 Dist. restrs. and SS energy: 5.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -488.582340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.582340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.039973 (E_RNA) where: Base-Base interactions energy: -353.399 where: short stacking energy: -131.247 Base-Backbone interact. energy: 0.387 local terms energy: -137.028513 where: bonds (distance) C4'-P energy: -20.277 bonds (distance) P-C4' energy: -26.147 flat angles C4'-P-C4' energy: -28.926 flat angles P-C4'-P energy: -22.253 tors. eta vs tors. theta energy: -39.427 Dist. restrs. and SS energy: 1.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -465.273858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.273858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.755476 (E_RNA) where: Base-Base interactions energy: -352.015 where: short stacking energy: -138.479 Base-Backbone interact. energy: 0.617 local terms energy: -118.357518 where: bonds (distance) C4'-P energy: -24.199 bonds (distance) P-C4' energy: -22.372 flat angles C4'-P-C4' energy: -22.608 flat angles P-C4'-P energy: -12.966 tors. eta vs tors. theta energy: -36.212 Dist. restrs. and SS energy: 4.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -485.789024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.789024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.846098 (E_RNA) where: Base-Base interactions energy: -357.897 where: short stacking energy: -131.481 Base-Backbone interact. energy: -0.049 local terms energy: -128.900043 where: bonds (distance) C4'-P energy: -16.409 bonds (distance) P-C4' energy: -24.503 flat angles C4'-P-C4' energy: -34.288 flat angles P-C4'-P energy: -15.975 tors. eta vs tors. theta energy: -37.725 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: 10 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -582.062242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.062242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.168202 (E_RNA) where: Base-Base interactions energy: -424.552 where: short stacking energy: -158.751 Base-Backbone interact. energy: -0.491 local terms energy: -157.126006 where: bonds (distance) C4'-P energy: -26.391 bonds (distance) P-C4' energy: -30.534 flat angles C4'-P-C4' energy: -30.981 flat angles P-C4'-P energy: -22.052 tors. eta vs tors. theta energy: -47.168 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -604.038241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.038241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.264182 (E_RNA) where: Base-Base interactions energy: -436.739 where: short stacking energy: -163.972 Base-Backbone interact. energy: -0.003 local terms energy: -167.522001 where: bonds (distance) C4'-P energy: -31.352 bonds (distance) P-C4' energy: -29.131 flat angles C4'-P-C4' energy: -33.757 flat angles P-C4'-P energy: -21.330 tors. eta vs tors. theta energy: -51.952 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -578.622908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.622908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.842071 (E_RNA) where: Base-Base interactions energy: -419.107 where: short stacking energy: -162.344 Base-Backbone interact. energy: -0.939 local terms energy: -158.796384 where: bonds (distance) C4'-P energy: -30.606 bonds (distance) P-C4' energy: -25.204 flat angles C4'-P-C4' energy: -31.439 flat angles P-C4'-P energy: -26.398 tors. eta vs tors. theta energy: -45.149 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -574.111069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.111069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.263841 (E_RNA) where: Base-Base interactions energy: -425.871 where: short stacking energy: -161.677 Base-Backbone interact. energy: -0.268 local terms energy: -150.428052 where: bonds (distance) C4'-P energy: -20.642 bonds (distance) P-C4' energy: -30.240 flat angles C4'-P-C4' energy: -34.771 flat angles P-C4'-P energy: -19.611 tors. eta vs tors. theta energy: -45.164 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.304 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -580.823526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.823526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.369216 (E_RNA) where: Base-Base interactions energy: -422.937 where: short stacking energy: -164.032 Base-Backbone interact. energy: -0.000 local terms energy: -158.432036 where: bonds (distance) C4'-P energy: -20.622 bonds (distance) P-C4' energy: -34.933 flat angles C4'-P-C4' energy: -32.496 flat angles P-C4'-P energy: -21.903 tors. eta vs tors. theta energy: -48.478 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -509.959682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.959682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.434831 (E_RNA) where: Base-Base interactions energy: -373.952 where: short stacking energy: -134.731 Base-Backbone interact. energy: -0.723 local terms energy: -136.758987 where: bonds (distance) C4'-P energy: -25.811 bonds (distance) P-C4' energy: -22.712 flat angles C4'-P-C4' energy: -28.104 flat angles P-C4'-P energy: -21.214 tors. eta vs tors. theta energy: -38.918 Dist. restrs. and SS energy: 1.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -508.128702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.128702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.903273 (E_RNA) where: Base-Base interactions energy: -378.215 where: short stacking energy: -144.723 Base-Backbone interact. energy: 0.269 local terms energy: -131.957891 where: bonds (distance) C4'-P energy: -26.989 bonds (distance) P-C4' energy: -15.965 flat angles C4'-P-C4' energy: -30.325 flat angles P-C4'-P energy: -20.746 tors. eta vs tors. theta energy: -37.933 Dist. restrs. and SS energy: 1.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -486.227112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.227112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.335257 (E_RNA) where: Base-Base interactions energy: -356.209 where: short stacking energy: -133.675 Base-Backbone interact. energy: -0.565 local terms energy: -132.561667 where: bonds (distance) C4'-P energy: -25.440 bonds (distance) P-C4' energy: -21.445 flat angles C4'-P-C4' energy: -27.414 flat angles P-C4'-P energy: -18.708 tors. eta vs tors. theta energy: -39.554 Dist. restrs. and SS energy: 3.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -475.106328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.106328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.787489 (E_RNA) where: Base-Base interactions energy: -353.382 where: short stacking energy: -129.219 Base-Backbone interact. energy: 2.079 local terms energy: -129.484068 where: bonds (distance) C4'-P energy: -21.335 bonds (distance) P-C4' energy: -26.631 flat angles C4'-P-C4' energy: -25.344 flat angles P-C4'-P energy: -20.109 tors. eta vs tors. theta energy: -36.065 Dist. restrs. and SS energy: 5.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -482.507778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.507778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.451862 (E_RNA) where: Base-Base interactions energy: -362.894 where: short stacking energy: -131.032 Base-Backbone interact. energy: 0.429 local terms energy: -120.986901 where: bonds (distance) C4'-P energy: -20.007 bonds (distance) P-C4' energy: -26.679 flat angles C4'-P-C4' energy: -25.262 flat angles P-C4'-P energy: -13.659 tors. eta vs tors. theta energy: -35.380 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -608.949232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.949232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.310315 (E_RNA) where: Base-Base interactions energy: -439.942 where: short stacking energy: -171.039 Base-Backbone interact. energy: -0.007 local terms energy: -169.361934 where: bonds (distance) C4'-P energy: -29.377 bonds (distance) P-C4' energy: -25.425 flat angles C4'-P-C4' energy: -34.258 flat angles P-C4'-P energy: -28.113 tors. eta vs tors. theta energy: -52.188 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -587.328600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.328600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.513705 (E_RNA) where: Base-Base interactions energy: -430.504 where: short stacking energy: -168.176 Base-Backbone interact. energy: -0.299 local terms energy: -156.710985 where: bonds (distance) C4'-P energy: -23.801 bonds (distance) P-C4' energy: -34.156 flat angles C4'-P-C4' energy: -30.306 flat angles P-C4'-P energy: -24.421 tors. eta vs tors. theta energy: -44.028 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: 3 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -589.195989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.195989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.346138 (E_RNA) where: Base-Base interactions energy: -428.341 where: short stacking energy: -162.536 Base-Backbone interact. energy: -0.762 local terms energy: -160.242485 where: bonds (distance) C4'-P energy: -35.442 bonds (distance) P-C4' energy: -24.423 flat angles C4'-P-C4' energy: -33.215 flat angles P-C4'-P energy: -23.479 tors. eta vs tors. theta energy: -43.684 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -574.205660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.205660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.400340 (E_RNA) where: Base-Base interactions energy: -427.285 where: short stacking energy: -160.534 Base-Backbone interact. energy: -0.368 local terms energy: -146.747316 where: bonds (distance) C4'-P energy: -24.218 bonds (distance) P-C4' energy: -22.110 flat angles C4'-P-C4' energy: -31.147 flat angles P-C4'-P energy: -23.945 tors. eta vs tors. theta energy: -45.327 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -573.553067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.553067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.217339 (E_RNA) where: Base-Base interactions energy: -418.169 where: short stacking energy: -157.552 Base-Backbone interact. energy: -0.221 local terms energy: -155.826907 where: bonds (distance) C4'-P energy: -26.955 bonds (distance) P-C4' energy: -26.559 flat angles C4'-P-C4' energy: -29.694 flat angles P-C4'-P energy: -23.436 tors. eta vs tors. theta energy: -49.183 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -532.549285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.549285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.085930 (E_RNA) where: Base-Base interactions energy: -390.870 where: short stacking energy: -147.998 Base-Backbone interact. energy: 2.090 local terms energy: -145.305742 where: bonds (distance) C4'-P energy: -30.309 bonds (distance) P-C4' energy: -29.107 flat angles C4'-P-C4' energy: -25.004 flat angles P-C4'-P energy: -20.571 tors. eta vs tors. theta energy: -40.316 Dist. restrs. and SS energy: 1.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -518.102243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.102243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.422506 (E_RNA) where: Base-Base interactions energy: -389.005 where: short stacking energy: -141.752 Base-Backbone interact. energy: 2.353 local terms energy: -132.769999 where: bonds (distance) C4'-P energy: -18.555 bonds (distance) P-C4' energy: -21.721 flat angles C4'-P-C4' energy: -32.870 flat angles P-C4'-P energy: -20.269 tors. eta vs tors. theta energy: -39.356 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: 8, replica: 1 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -520.330486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.330486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.125149 (E_RNA) where: Base-Base interactions energy: -373.185 where: short stacking energy: -142.385 Base-Backbone interact. energy: 0.374 local terms energy: -149.313997 where: bonds (distance) C4'-P energy: -26.448 bonds (distance) P-C4' energy: -28.639 flat angles C4'-P-C4' energy: -28.772 flat angles P-C4'-P energy: -24.271 tors. eta vs tors. theta energy: -41.184 Dist. restrs. and SS energy: 1.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -484.796627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.796627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.007718 (E_RNA) where: Base-Base interactions energy: -367.037 where: short stacking energy: -139.488 Base-Backbone interact. energy: 0.764 local terms energy: -120.735463 where: bonds (distance) C4'-P energy: -19.665 bonds (distance) P-C4' energy: -25.497 flat angles C4'-P-C4' energy: -19.564 flat angles P-C4'-P energy: -19.220 tors. eta vs tors. theta energy: -36.790 Dist. restrs. and SS energy: 2.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -458.278901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.278901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.632013 (E_RNA) where: Base-Base interactions energy: -333.355 where: short stacking energy: -123.379 Base-Backbone interact. energy: -1.057 local terms energy: -130.219897 where: bonds (distance) C4'-P energy: -21.549 bonds (distance) P-C4' energy: -27.293 flat angles C4'-P-C4' energy: -25.254 flat angles P-C4'-P energy: -18.181 tors. eta vs tors. theta energy: -37.943 Dist. restrs. and SS energy: 6.353 (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: 5 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -617.525455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.525455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.676069 (E_RNA) where: Base-Base interactions energy: -446.707 where: short stacking energy: -175.978 Base-Backbone interact. energy: -0.000 local terms energy: -170.969133 where: bonds (distance) C4'-P energy: -29.223 bonds (distance) P-C4' energy: -34.549 flat angles C4'-P-C4' energy: -33.855 flat angles P-C4'-P energy: -23.892 tors. eta vs tors. theta energy: -49.451 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: 10 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -589.962030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.962030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.271409 (E_RNA) where: Base-Base interactions energy: -430.829 where: short stacking energy: -167.042 Base-Backbone interact. energy: -0.973 local terms energy: -158.469397 where: bonds (distance) C4'-P energy: -26.335 bonds (distance) P-C4' energy: -31.107 flat angles C4'-P-C4' energy: -31.264 flat angles P-C4'-P energy: -24.383 tors. eta vs tors. theta energy: -45.379 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -579.913832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.913832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.951270 (E_RNA) where: Base-Base interactions energy: -423.085 where: short stacking energy: -156.003 Base-Backbone interact. energy: -0.252 local terms energy: -156.613963 where: bonds (distance) C4'-P energy: -27.604 bonds (distance) P-C4' energy: -28.027 flat angles C4'-P-C4' energy: -32.490 flat angles P-C4'-P energy: -23.913 tors. eta vs tors. theta energy: -44.579 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -575.504060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.504060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.697356 (E_RNA) where: Base-Base interactions energy: -438.387 where: short stacking energy: -168.982 Base-Backbone interact. energy: -0.002 local terms energy: -137.407644 where: bonds (distance) C4'-P energy: -15.085 bonds (distance) P-C4' energy: -19.754 flat angles C4'-P-C4' energy: -29.000 flat angles P-C4'-P energy: -25.378 tors. eta vs tors. theta energy: -48.190 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -565.790889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.790889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.243426 (E_RNA) where: Base-Base interactions energy: -419.438 where: short stacking energy: -159.411 Base-Backbone interact. energy: -0.358 local terms energy: -146.446932 where: bonds (distance) C4'-P energy: -28.281 bonds (distance) P-C4' energy: -23.375 flat angles C4'-P-C4' energy: -31.139 flat angles P-C4'-P energy: -18.863 tors. eta vs tors. theta energy: -44.789 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -518.407703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.407703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.788121 (E_RNA) where: Base-Base interactions energy: -379.393 where: short stacking energy: -144.421 Base-Backbone interact. energy: -1.160 local terms energy: -139.234404 where: bonds (distance) C4'-P energy: -23.396 bonds (distance) P-C4' energy: -27.868 flat angles C4'-P-C4' energy: -26.775 flat angles P-C4'-P energy: -21.386 tors. eta vs tors. theta energy: -39.810 Dist. restrs. and SS energy: 1.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -518.429833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.429833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.551486 (E_RNA) where: Base-Base interactions energy: -384.241 where: short stacking energy: -140.154 Base-Backbone interact. energy: 0.219 local terms energy: -138.529061 where: bonds (distance) C4'-P energy: -20.955 bonds (distance) P-C4' energy: -29.598 flat angles C4'-P-C4' energy: -29.099 flat angles P-C4'-P energy: -20.162 tors. eta vs tors. theta energy: -38.715 Dist. restrs. and SS energy: 4.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -494.183403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.183403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.213880 (E_RNA) where: Base-Base interactions energy: -373.480 where: short stacking energy: -143.557 Base-Backbone interact. energy: 0.660 local terms energy: -123.393087 where: bonds (distance) C4'-P energy: -18.842 bonds (distance) P-C4' energy: -23.828 flat angles C4'-P-C4' energy: -25.635 flat angles P-C4'-P energy: -19.662 tors. eta vs tors. theta energy: -35.426 Dist. restrs. and SS energy: 2.030 (S_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: 49 Temperature: 1.300000 Total energy: -481.965091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.965091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.843928 (E_RNA) where: Base-Base interactions energy: -370.734 where: short stacking energy: -135.856 Base-Backbone interact. energy: -0.252 local terms energy: -111.858561 where: bonds (distance) C4'-P energy: -21.577 bonds (distance) P-C4' energy: -19.104 flat angles C4'-P-C4' energy: -22.040 flat angles P-C4'-P energy: -10.189 tors. eta vs tors. theta energy: -38.948 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -443.879882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.879882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.087636 (E_RNA) where: Base-Base interactions energy: -334.744 where: short stacking energy: -124.175 Base-Backbone interact. energy: 0.757 local terms energy: -118.100419 where: bonds (distance) C4'-P energy: -17.635 bonds (distance) P-C4' energy: -22.532 flat angles C4'-P-C4' energy: -27.663 flat angles P-C4'-P energy: -17.061 tors. eta vs tors. theta energy: -33.209 Dist. restrs. and SS energy: 8.208 (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: 5 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -613.775835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.775835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.169228 (E_RNA) where: Base-Base interactions energy: -452.256 where: short stacking energy: -176.221 Base-Backbone interact. energy: -0.239 local terms energy: -161.673763 where: bonds (distance) C4'-P energy: -26.530 bonds (distance) P-C4' energy: -26.329 flat angles C4'-P-C4' energy: -33.550 flat angles P-C4'-P energy: -26.343 tors. eta vs tors. theta energy: -48.922 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -582.570931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.570931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.878066 (E_RNA) where: Base-Base interactions energy: -428.902 where: short stacking energy: -160.343 Base-Backbone interact. energy: -0.264 local terms energy: -153.712350 where: bonds (distance) C4'-P energy: -25.813 bonds (distance) P-C4' energy: -27.879 flat angles C4'-P-C4' energy: -29.843 flat angles P-C4'-P energy: -22.606 tors. eta vs tors. theta energy: -47.572 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -583.057516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.057516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.448019 (E_RNA) where: Base-Base interactions energy: -436.020 where: short stacking energy: -167.509 Base-Backbone interact. energy: -0.001 local terms energy: -147.426605 where: bonds (distance) C4'-P energy: -22.828 bonds (distance) P-C4' energy: -26.478 flat angles C4'-P-C4' energy: -29.994 flat angles P-C4'-P energy: -21.426 tors. eta vs tors. theta energy: -46.700 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -576.279453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.279453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.485564 (E_RNA) where: Base-Base interactions energy: -423.673 where: short stacking energy: -159.744 Base-Backbone interact. energy: -0.689 local terms energy: -152.340643 where: bonds (distance) C4'-P energy: -28.540 bonds (distance) P-C4' energy: -27.666 flat angles C4'-P-C4' energy: -26.225 flat angles P-C4'-P energy: -24.016 tors. eta vs tors. theta energy: -45.893 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.218 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -564.673709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.673709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.027012 (E_RNA) where: Base-Base interactions energy: -421.249 where: short stacking energy: -157.066 Base-Backbone interact. energy: -0.774 local terms energy: -143.003123 where: bonds (distance) C4'-P energy: -21.644 bonds (distance) P-C4' energy: -21.917 flat angles C4'-P-C4' energy: -29.269 flat angles P-C4'-P energy: -25.618 tors. eta vs tors. theta energy: -44.556 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -513.380651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.380651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.796427 (E_RNA) where: Base-Base interactions energy: -381.024 where: short stacking energy: -138.142 Base-Backbone interact. energy: 2.207 local terms energy: -135.979521 where: bonds (distance) C4'-P energy: -24.232 bonds (distance) P-C4' energy: -25.068 flat angles C4'-P-C4' energy: -27.945 flat angles P-C4'-P energy: -19.551 tors. eta vs tors. theta energy: -39.183 Dist. restrs. and SS energy: 1.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -503.783492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.783492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.039998 (E_RNA) where: Base-Base interactions energy: -370.214 where: short stacking energy: -139.753 Base-Backbone interact. energy: -0.406 local terms energy: -135.420258 where: bonds (distance) C4'-P energy: -21.792 bonds (distance) P-C4' energy: -26.755 flat angles C4'-P-C4' energy: -26.087 flat angles P-C4'-P energy: -20.872 tors. eta vs tors. theta energy: -39.914 Dist. restrs. and SS energy: 2.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -509.273191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.273191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.275162 (E_RNA) where: Base-Base interactions energy: -380.708 where: short stacking energy: -143.422 Base-Backbone interact. energy: 1.828 local terms energy: -131.395232 where: bonds (distance) C4'-P energy: -13.394 bonds (distance) P-C4' energy: -28.372 flat angles C4'-P-C4' energy: -26.963 flat angles P-C4'-P energy: -25.254 tors. eta vs tors. theta energy: -37.412 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: 9, replica: 1 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -494.111452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.111452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.991995 (E_RNA) where: Base-Base interactions energy: -361.019 where: short stacking energy: -129.661 Base-Backbone interact. energy: -0.614 local terms energy: -138.358236 where: bonds (distance) C4'-P energy: -28.287 bonds (distance) P-C4' energy: -29.882 flat angles C4'-P-C4' energy: -24.426 flat angles P-C4'-P energy: -16.782 tors. eta vs tors. theta energy: -38.981 Dist. restrs. and SS energy: 5.881 (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: 8 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -431.736601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.736601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.060962 (E_RNA) where: Base-Base interactions energy: -324.864 where: short stacking energy: -130.996 Base-Backbone interact. energy: 1.595 local terms energy: -114.792093 where: bonds (distance) C4'-P energy: -22.508 bonds (distance) P-C4' energy: -12.641 flat angles C4'-P-C4' energy: -26.535 flat angles P-C4'-P energy: -17.959 tors. eta vs tors. theta energy: -35.150 Dist. restrs. and SS energy: 6.324 (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: 5 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -603.799078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.799078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.963288 (E_RNA) where: Base-Base interactions energy: -441.747 where: short stacking energy: -170.074 Base-Backbone interact. energy: -0.003 local terms energy: -162.213409 where: bonds (distance) C4'-P energy: -26.261 bonds (distance) P-C4' energy: -24.950 flat angles C4'-P-C4' energy: -34.906 flat angles P-C4'-P energy: -24.466 tors. eta vs tors. theta energy: -51.631 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -599.332226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.332226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.603624 (E_RNA) where: Base-Base interactions energy: -438.477 where: short stacking energy: -170.880 Base-Backbone interact. energy: -0.001 local terms energy: -161.796815 where: bonds (distance) C4'-P energy: -31.584 bonds (distance) P-C4' energy: -27.084 flat angles C4'-P-C4' energy: -30.877 flat angles P-C4'-P energy: -22.476 tors. eta vs tors. theta energy: -49.776 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.671 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -576.298831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.298831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.510932 (E_RNA) where: Base-Base interactions energy: -427.821 where: short stacking energy: -165.397 Base-Backbone interact. energy: -0.409 local terms energy: -148.281233 where: bonds (distance) C4'-P energy: -27.189 bonds (distance) P-C4' energy: -23.242 flat angles C4'-P-C4' energy: -28.438 flat angles P-C4'-P energy: -25.277 tors. eta vs tors. theta energy: -44.136 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: 3 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -574.069226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.069226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.296550 (E_RNA) where: Base-Base interactions energy: -422.997 where: short stacking energy: -160.690 Base-Backbone interact. energy: 0.204 local terms energy: -151.503762 where: bonds (distance) C4'-P energy: -25.166 bonds (distance) P-C4' energy: -28.775 flat angles C4'-P-C4' energy: -26.254 flat angles P-C4'-P energy: -25.609 tors. eta vs tors. theta energy: -45.699 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: 4 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -561.724692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.724692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.075164 (E_RNA) where: Base-Base interactions energy: -409.671 where: short stacking energy: -158.057 Base-Backbone interact. energy: -0.310 local terms energy: -152.093347 where: bonds (distance) C4'-P energy: -26.166 bonds (distance) P-C4' energy: -26.640 flat angles C4'-P-C4' energy: -34.064 flat angles P-C4'-P energy: -20.539 tors. eta vs tors. theta energy: -44.684 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: 7 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -513.477935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.477935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.468374 (E_RNA) where: Base-Base interactions energy: -386.141 where: short stacking energy: -142.859 Base-Backbone interact. energy: 1.476 local terms energy: -129.804076 where: bonds (distance) C4'-P energy: -14.709 bonds (distance) P-C4' energy: -27.234 flat angles C4'-P-C4' energy: -33.193 flat angles P-C4'-P energy: -17.719 tors. eta vs tors. theta energy: -36.948 Dist. restrs. and SS energy: 0.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -506.423093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.423093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.095989 (E_RNA) where: Base-Base interactions energy: -371.084 where: short stacking energy: -138.741 Base-Backbone interact. energy: 3.875 local terms energy: -139.886338 where: bonds (distance) C4'-P energy: -25.493 bonds (distance) P-C4' energy: -25.613 flat angles C4'-P-C4' energy: -27.996 flat angles P-C4'-P energy: -23.868 tors. eta vs tors. theta energy: -36.917 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -526.664569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.664569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.302740 (E_RNA) where: Base-Base interactions energy: -393.463 where: short stacking energy: -141.575 Base-Backbone interact. energy: -0.750 local terms energy: -133.089782 where: bonds (distance) C4'-P energy: -21.773 bonds (distance) P-C4' energy: -26.032 flat angles C4'-P-C4' energy: -29.885 flat angles P-C4'-P energy: -18.613 tors. eta vs tors. theta energy: -36.787 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: 9, replica: 1 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -515.020147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.020147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.203468 (E_RNA) where: Base-Base interactions energy: -378.482 where: short stacking energy: -144.561 Base-Backbone interact. energy: -0.205 local terms energy: -137.516906 where: bonds (distance) C4'-P energy: -24.171 bonds (distance) P-C4' energy: -28.725 flat angles C4'-P-C4' energy: -25.801 flat angles P-C4'-P energy: -20.669 tors. eta vs tors. theta energy: -38.152 Dist. restrs. and SS energy: 1.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -428.364002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.364002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.056421 (E_RNA) where: Base-Base interactions energy: -318.729 where: short stacking energy: -113.643 Base-Backbone interact. energy: -0.809 local terms energy: -117.517895 where: bonds (distance) C4'-P energy: -16.069 bonds (distance) P-C4' energy: -26.061 flat angles C4'-P-C4' energy: -29.170 flat angles P-C4'-P energy: -14.799 tors. eta vs tors. theta energy: -31.418 Dist. restrs. and SS energy: 8.692 (S_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: 52 Temperature: 0.900000 Total energy: -609.031199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.031199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.256312 (E_RNA) where: Base-Base interactions energy: -444.176 where: short stacking energy: -171.999 Base-Backbone interact. energy: -0.001 local terms energy: -165.079357 where: bonds (distance) C4'-P energy: -30.379 bonds (distance) P-C4' energy: -28.053 flat angles C4'-P-C4' energy: -32.096 flat angles P-C4'-P energy: -25.427 tors. eta vs tors. theta energy: -49.125 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: 5 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -604.453463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.453463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.547907 (E_RNA) where: Base-Base interactions energy: -441.793 where: short stacking energy: -164.643 Base-Backbone interact. energy: -0.006 local terms energy: -162.749277 where: bonds (distance) C4'-P energy: -18.795 bonds (distance) P-C4' energy: -34.379 flat angles C4'-P-C4' energy: -33.473 flat angles P-C4'-P energy: -26.285 tors. eta vs tors. theta energy: -49.818 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: 3 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -577.106465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.106465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.248678 (E_RNA) where: Base-Base interactions energy: -429.024 where: short stacking energy: -160.584 Base-Backbone interact. energy: -0.451 local terms energy: -147.773409 where: bonds (distance) C4'-P energy: -20.082 bonds (distance) P-C4' energy: -32.721 flat angles C4'-P-C4' energy: -27.048 flat angles P-C4'-P energy: -21.062 tors. eta vs tors. theta energy: -46.861 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -575.301660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.301660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.465473 (E_RNA) where: Base-Base interactions energy: -426.767 where: short stacking energy: -165.518 Base-Backbone interact. energy: -0.029 local terms energy: -148.669573 where: bonds (distance) C4'-P energy: -23.719 bonds (distance) P-C4' energy: -23.839 flat angles C4'-P-C4' energy: -32.133 flat angles P-C4'-P energy: -21.586 tors. eta vs tors. theta energy: -47.394 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -567.191350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.191350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.237546 (E_RNA) where: Base-Base interactions energy: -413.674 where: short stacking energy: -155.748 Base-Backbone interact. energy: -0.319 local terms energy: -153.245072 where: bonds (distance) C4'-P energy: -32.442 bonds (distance) P-C4' energy: -25.066 flat angles C4'-P-C4' energy: -26.213 flat angles P-C4'-P energy: -22.847 tors. eta vs tors. theta energy: -46.677 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -519.902582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.902582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.173570 (E_RNA) where: Base-Base interactions energy: -382.380 where: short stacking energy: -138.164 Base-Backbone interact. energy: -0.213 local terms energy: -137.580375 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -30.224 flat angles C4'-P-C4' energy: -26.477 flat angles P-C4'-P energy: -19.624 tors. eta vs tors. theta energy: -38.040 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: 9 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -513.441742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.441742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.016229 (E_RNA) where: Base-Base interactions energy: -378.202 where: short stacking energy: -143.948 Base-Backbone interact. energy: 0.601 local terms energy: -137.415712 where: bonds (distance) C4'-P energy: -18.139 bonds (distance) P-C4' energy: -24.901 flat angles C4'-P-C4' energy: -31.152 flat angles P-C4'-P energy: -22.613 tors. eta vs tors. theta energy: -40.610 Dist. restrs. and SS energy: 1.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -499.653817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.653817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.906733 (E_RNA) where: Base-Base interactions energy: -362.558 where: short stacking energy: -128.912 Base-Backbone interact. energy: 0.641 local terms energy: -138.990103 where: bonds (distance) C4'-P energy: -26.174 bonds (distance) P-C4' energy: -28.128 flat angles C4'-P-C4' energy: -32.750 flat angles P-C4'-P energy: -17.880 tors. eta vs tors. theta energy: -34.059 Dist. restrs. and SS energy: 1.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -438.386942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.386942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.091072 (E_RNA) where: Base-Base interactions energy: -328.250 where: short stacking energy: -128.125 Base-Backbone interact. energy: 0.891 local terms energy: -114.732432 where: bonds (distance) C4'-P energy: -18.356 bonds (distance) P-C4' energy: -24.134 flat angles C4'-P-C4' energy: -15.415 flat angles P-C4'-P energy: -22.887 tors. eta vs tors. theta energy: -33.940 Dist. restrs. and SS energy: 3.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -492.342701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.342701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.539399 (E_RNA) where: Base-Base interactions energy: -366.439 where: short stacking energy: -135.253 Base-Backbone interact. energy: -0.441 local terms energy: -126.659921 where: bonds (distance) C4'-P energy: -25.602 bonds (distance) P-C4' energy: -17.781 flat angles C4'-P-C4' energy: -26.122 flat angles P-C4'-P energy: -17.272 tors. eta vs tors. theta energy: -39.883 Dist. restrs. and SS energy: 1.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -603.165762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.165762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.335324 (E_RNA) where: Base-Base interactions energy: -441.805 where: short stacking energy: -171.060 Base-Backbone interact. energy: -0.001 local terms energy: -161.529734 where: bonds (distance) C4'-P energy: -26.546 bonds (distance) P-C4' energy: -28.144 flat angles C4'-P-C4' energy: -30.926 flat angles P-C4'-P energy: -26.460 tors. eta vs tors. theta energy: -49.454 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -606.191881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.191881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.647002 (E_RNA) where: Base-Base interactions energy: -441.082 where: short stacking energy: -170.684 Base-Backbone interact. energy: -0.041 local terms energy: -165.523805 where: bonds (distance) C4'-P energy: -27.137 bonds (distance) P-C4' energy: -29.639 flat angles C4'-P-C4' energy: -32.491 flat angles P-C4'-P energy: -26.780 tors. eta vs tors. theta energy: -49.477 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -579.465443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.465443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.864778 (E_RNA) where: Base-Base interactions energy: -421.999 where: short stacking energy: -162.447 Base-Backbone interact. energy: -1.401 local terms energy: -156.464784 where: bonds (distance) C4'-P energy: -26.819 bonds (distance) P-C4' energy: -27.456 flat angles C4'-P-C4' energy: -31.412 flat angles P-C4'-P energy: -24.657 tors. eta vs tors. theta energy: -46.121 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: 4 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -576.421382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.421382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.587945 (E_RNA) where: Base-Base interactions energy: -427.591 where: short stacking energy: -167.886 Base-Backbone interact. energy: -0.444 local terms energy: -149.552703 where: bonds (distance) C4'-P energy: -22.277 bonds (distance) P-C4' energy: -31.537 flat angles C4'-P-C4' energy: -32.592 flat angles P-C4'-P energy: -17.974 tors. eta vs tors. theta energy: -45.173 Dist. restrs. and SS energy: 1.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -556.360314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.360314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.831027 (E_RNA) where: Base-Base interactions energy: -408.479 where: short stacking energy: -157.533 Base-Backbone interact. energy: -0.037 local terms energy: -149.288057 where: bonds (distance) C4'-P energy: -24.902 bonds (distance) P-C4' energy: -26.138 flat angles C4'-P-C4' energy: -31.907 flat angles P-C4'-P energy: -21.727 tors. eta vs tors. theta energy: -44.614 Dist. restrs. and SS energy: 0.471 (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: 7 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -530.593077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.593077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.206220 (E_RNA) where: Base-Base interactions energy: -402.040 where: short stacking energy: -149.074 Base-Backbone interact. energy: -2.108 local terms energy: -127.057938 where: bonds (distance) C4'-P energy: -22.318 bonds (distance) P-C4' energy: -19.021 flat angles C4'-P-C4' energy: -27.606 flat angles P-C4'-P energy: -18.933 tors. eta vs tors. theta energy: -39.180 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -509.112538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.112538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.977481 (E_RNA) where: Base-Base interactions energy: -385.862 where: short stacking energy: -135.888 Base-Backbone interact. energy: 1.842 local terms energy: -125.957905 where: bonds (distance) C4'-P energy: -24.777 bonds (distance) P-C4' energy: -22.851 flat angles C4'-P-C4' energy: -24.703 flat angles P-C4'-P energy: -16.851 tors. eta vs tors. theta energy: -36.777 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -450.427741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.427741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.998936 (E_RNA) where: Base-Base interactions energy: -324.663 where: short stacking energy: -118.515 Base-Backbone interact. energy: -0.219 local terms energy: -130.116436 where: bonds (distance) C4'-P energy: -20.883 bonds (distance) P-C4' energy: -25.633 flat angles C4'-P-C4' energy: -27.733 flat angles P-C4'-P energy: -17.599 tors. eta vs tors. theta energy: -38.267 Dist. restrs. and SS energy: 4.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -493.441365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.441365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.148307 (E_RNA) where: Base-Base interactions energy: -372.819 where: short stacking energy: -141.055 Base-Backbone interact. energy: -0.805 local terms energy: -121.523712 where: bonds (distance) C4'-P energy: -18.717 bonds (distance) P-C4' energy: -20.371 flat angles C4'-P-C4' energy: -23.983 flat angles P-C4'-P energy: -20.847 tors. eta vs tors. theta energy: -37.606 Dist. restrs. and SS energy: 1.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -497.691660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.691660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.421775 (E_RNA) where: Base-Base interactions energy: -370.336 where: short stacking energy: -137.484 Base-Backbone interact. energy: 4.847 local terms energy: -132.933258 where: bonds (distance) C4'-P energy: -21.742 bonds (distance) P-C4' energy: -25.908 flat angles C4'-P-C4' energy: -25.391 flat angles P-C4'-P energy: -20.039 tors. eta vs tors. theta energy: -39.853 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -615.853111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.853111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.100623 (E_RNA) where: Base-Base interactions energy: -444.228 where: short stacking energy: -172.318 Base-Backbone interact. energy: 0.121 local terms energy: -171.993841 where: bonds (distance) C4'-P energy: -26.359 bonds (distance) P-C4' energy: -32.422 flat angles C4'-P-C4' energy: -34.670 flat angles P-C4'-P energy: -27.052 tors. eta vs tors. theta energy: -51.491 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: 6 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -602.992881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.992881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.204750 (E_RNA) where: Base-Base interactions energy: -441.290 where: short stacking energy: -173.505 Base-Backbone interact. energy: -0.001 local terms energy: -161.914220 where: bonds (distance) C4'-P energy: -23.658 bonds (distance) P-C4' energy: -26.970 flat angles C4'-P-C4' energy: -36.132 flat angles P-C4'-P energy: -24.913 tors. eta vs tors. theta energy: -50.241 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -573.399104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.399104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.436691 (E_RNA) where: Base-Base interactions energy: -418.784 where: short stacking energy: -157.136 Base-Backbone interact. energy: -0.630 local terms energy: -154.974801 where: bonds (distance) C4'-P energy: -32.015 bonds (distance) P-C4' energy: -22.127 flat angles C4'-P-C4' energy: -33.739 flat angles P-C4'-P energy: -23.975 tors. eta vs tors. theta energy: -43.118 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.952 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -569.379236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.379236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.501748 (E_RNA) where: Base-Base interactions energy: -425.100 where: short stacking energy: -160.933 Base-Backbone interact. energy: -1.192 local terms energy: -143.209637 where: bonds (distance) C4'-P energy: -18.247 bonds (distance) P-C4' energy: -22.298 flat angles C4'-P-C4' energy: -30.555 flat angles P-C4'-P energy: -25.522 tors. eta vs tors. theta energy: -46.587 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: 10 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -562.245926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.245926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.529125 (E_RNA) where: Base-Base interactions energy: -410.047 where: short stacking energy: -155.276 Base-Backbone interact. energy: -0.046 local terms energy: -152.436055 where: bonds (distance) C4'-P energy: -26.408 bonds (distance) P-C4' energy: -23.817 flat angles C4'-P-C4' energy: -35.798 flat angles P-C4'-P energy: -22.259 tors. eta vs tors. theta energy: -44.153 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: 7 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -530.746263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.746263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.347760 (E_RNA) where: Base-Base interactions energy: -404.354 where: short stacking energy: -150.453 Base-Backbone interact. energy: 0.177 local terms energy: -127.171121 where: bonds (distance) C4'-P energy: -15.317 bonds (distance) P-C4' energy: -25.518 flat angles C4'-P-C4' energy: -28.729 flat angles P-C4'-P energy: -18.578 tors. eta vs tors. theta energy: -39.029 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -515.046366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.046366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.865377 (E_RNA) where: Base-Base interactions energy: -379.790 where: short stacking energy: -138.224 Base-Backbone interact. energy: -0.095 local terms energy: -135.980727 where: bonds (distance) C4'-P energy: -23.012 bonds (distance) P-C4' energy: -25.973 flat angles C4'-P-C4' energy: -25.183 flat angles P-C4'-P energy: -23.353 tors. eta vs tors. theta energy: -38.460 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -469.954304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.954304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.580887 (E_RNA) where: Base-Base interactions energy: -340.852 where: short stacking energy: -127.274 Base-Backbone interact. energy: 3.281 local terms energy: -135.009878 where: bonds (distance) C4'-P energy: -24.451 bonds (distance) P-C4' energy: -27.428 flat angles C4'-P-C4' energy: -30.098 flat angles P-C4'-P energy: -16.239 tors. eta vs tors. theta energy: -36.794 Dist. restrs. and SS energy: 2.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -486.494986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.494986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.104701 (E_RNA) where: Base-Base interactions energy: -360.350 where: short stacking energy: -130.294 Base-Backbone interact. energy: 5.662 local terms energy: -134.416295 where: bonds (distance) C4'-P energy: -17.855 bonds (distance) P-C4' energy: -30.783 flat angles C4'-P-C4' energy: -28.038 flat angles P-C4'-P energy: -22.330 tors. eta vs tors. theta energy: -35.411 Dist. restrs. and SS energy: 2.610 (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: 2 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -475.373025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.373025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.717546 (E_RNA) where: Base-Base interactions energy: -339.472 where: short stacking energy: -125.683 Base-Backbone interact. energy: 3.686 local terms energy: -141.931774 where: bonds (distance) C4'-P energy: -25.929 bonds (distance) P-C4' energy: -21.773 flat angles C4'-P-C4' energy: -29.931 flat angles P-C4'-P energy: -24.503 tors. eta vs tors. theta energy: -39.796 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: 1, replica: 5 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -610.635618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.635618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.920790 (E_RNA) where: Base-Base interactions energy: -448.611 where: short stacking energy: -174.571 Base-Backbone interact. energy: -0.001 local terms energy: -162.309234 where: bonds (distance) C4'-P energy: -29.658 bonds (distance) P-C4' energy: -27.443 flat angles C4'-P-C4' energy: -32.358 flat angles P-C4'-P energy: -22.413 tors. eta vs tors. theta energy: -50.437 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -583.568212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.568212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.770482 (E_RNA) where: Base-Base interactions energy: -419.882 where: short stacking energy: -157.385 Base-Backbone interact. energy: -0.354 local terms energy: -163.812245 where: bonds (distance) C4'-P energy: -29.264 bonds (distance) P-C4' energy: -31.315 flat angles C4'-P-C4' energy: -32.677 flat angles P-C4'-P energy: -25.093 tors. eta vs tors. theta energy: -45.464 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.278 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -593.254664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.254664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.748333 (E_RNA) where: Base-Base interactions energy: -434.948 where: short stacking energy: -166.841 Base-Backbone interact. energy: -0.001 local terms energy: -158.799665 where: bonds (distance) C4'-P energy: -23.848 bonds (distance) P-C4' energy: -25.943 flat angles C4'-P-C4' energy: -34.823 flat angles P-C4'-P energy: -25.156 tors. eta vs tors. theta energy: -49.029 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -562.552543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.552543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.754931 (E_RNA) where: Base-Base interactions energy: -420.217 where: short stacking energy: -158.370 Base-Backbone interact. energy: 0.590 local terms energy: -143.128572 where: bonds (distance) C4'-P energy: -25.762 bonds (distance) P-C4' energy: -24.083 flat angles C4'-P-C4' energy: -29.685 flat angles P-C4'-P energy: -17.611 tors. eta vs tors. theta energy: -45.989 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -565.789749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.789749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.130879 (E_RNA) where: Base-Base interactions energy: -416.711 where: short stacking energy: -159.068 Base-Backbone interact. energy: -0.342 local terms energy: -149.078035 where: bonds (distance) C4'-P energy: -20.476 bonds (distance) P-C4' energy: -31.037 flat angles C4'-P-C4' energy: -28.843 flat angles P-C4'-P energy: -21.390 tors. eta vs tors. theta energy: -47.332 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: 7 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -537.089025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.089025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.386827 (E_RNA) where: Base-Base interactions energy: -399.978 where: short stacking energy: -143.334 Base-Backbone interact. energy: 0.816 local terms energy: -138.225002 where: bonds (distance) C4'-P energy: -24.229 bonds (distance) P-C4' energy: -26.107 flat angles C4'-P-C4' energy: -29.787 flat angles P-C4'-P energy: -18.263 tors. eta vs tors. theta energy: -39.839 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -519.984280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.984280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.290914 (E_RNA) where: Base-Base interactions energy: -378.800 where: short stacking energy: -137.258 Base-Backbone interact. energy: -0.441 local terms energy: -141.049735 where: bonds (distance) C4'-P energy: -23.572 bonds (distance) P-C4' energy: -22.274 flat angles C4'-P-C4' energy: -32.742 flat angles P-C4'-P energy: -21.652 tors. eta vs tors. theta energy: -40.810 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: 8, replica: 1 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -515.627410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.627410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.108323 (E_RNA) where: Base-Base interactions energy: -388.523 where: short stacking energy: -143.976 Base-Backbone interact. energy: 2.254 local terms energy: -129.838872 where: bonds (distance) C4'-P energy: -22.417 bonds (distance) P-C4' energy: -25.375 flat angles C4'-P-C4' energy: -24.319 flat angles P-C4'-P energy: -19.760 tors. eta vs tors. theta energy: -37.968 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: 8 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -472.764572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.764572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.524821 (E_RNA) where: Base-Base interactions energy: -347.983 where: short stacking energy: -134.724 Base-Backbone interact. energy: -0.403 local terms energy: -126.137961 where: bonds (distance) C4'-P energy: -26.765 bonds (distance) P-C4' energy: -27.999 flat angles C4'-P-C4' energy: -26.880 flat angles P-C4'-P energy: -8.073 tors. eta vs tors. theta energy: -36.422 Dist. restrs. and SS energy: 1.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -467.835804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.835804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.887506 (E_RNA) where: Base-Base interactions energy: -347.807 where: short stacking energy: -128.313 Base-Backbone interact. energy: -0.322 local terms energy: -125.758531 where: bonds (distance) C4'-P energy: -19.967 bonds (distance) P-C4' energy: -22.324 flat angles C4'-P-C4' energy: -27.311 flat angles P-C4'-P energy: -22.516 tors. eta vs tors. theta energy: -33.640 Dist. restrs. and SS energy: 6.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -609.012635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.012635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.060916 (E_RNA) where: Base-Base interactions energy: -440.610 where: short stacking energy: -172.049 Base-Backbone interact. energy: -0.004 local terms energy: -168.446578 where: bonds (distance) C4'-P energy: -27.838 bonds (distance) P-C4' energy: -33.927 flat angles C4'-P-C4' energy: -33.085 flat angles P-C4'-P energy: -22.898 tors. eta vs tors. theta energy: -50.698 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: 3 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -578.033376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.033376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.309104 (E_RNA) where: Base-Base interactions energy: -434.133 where: short stacking energy: -163.703 Base-Backbone interact. energy: -0.205 local terms energy: -143.971528 where: bonds (distance) C4'-P energy: -18.923 bonds (distance) P-C4' energy: -27.697 flat angles C4'-P-C4' energy: -29.196 flat angles P-C4'-P energy: -24.008 tors. eta vs tors. theta energy: -44.148 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -577.059818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.059818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.334150 (E_RNA) where: Base-Base interactions energy: -421.865 where: short stacking energy: -162.234 Base-Backbone interact. energy: -0.049 local terms energy: -155.420140 where: bonds (distance) C4'-P energy: -31.058 bonds (distance) P-C4' energy: -25.142 flat angles C4'-P-C4' energy: -27.317 flat angles P-C4'-P energy: -25.161 tors. eta vs tors. theta energy: -46.742 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: 6 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -593.825490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.825490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.314884 (E_RNA) where: Base-Base interactions energy: -429.524 where: short stacking energy: -167.901 Base-Backbone interact. energy: -0.002 local terms energy: -164.789123 where: bonds (distance) C4'-P energy: -29.988 bonds (distance) P-C4' energy: -23.094 flat angles C4'-P-C4' energy: -35.417 flat angles P-C4'-P energy: -25.932 tors. eta vs tors. theta energy: -50.359 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: 5, replica: 4 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -569.772214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.772214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.025767 (E_RNA) where: Base-Base interactions energy: -421.348 where: short stacking energy: -159.046 Base-Backbone interact. energy: -0.539 local terms energy: -148.138648 where: bonds (distance) C4'-P energy: -18.427 bonds (distance) P-C4' energy: -29.788 flat angles C4'-P-C4' energy: -29.014 flat angles P-C4'-P energy: -25.296 tors. eta vs tors. theta energy: -45.613 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -531.691329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.691329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.085358 (E_RNA) where: Base-Base interactions energy: -394.619 where: short stacking energy: -143.095 Base-Backbone interact. energy: -0.639 local terms energy: -136.827464 where: bonds (distance) C4'-P energy: -21.030 bonds (distance) P-C4' energy: -27.693 flat angles C4'-P-C4' energy: -29.191 flat angles P-C4'-P energy: -20.347 tors. eta vs tors. theta energy: -38.566 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: 7, replica: 1 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -510.222357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.222357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.756029 (E_RNA) where: Base-Base interactions energy: -377.798 where: short stacking energy: -139.532 Base-Backbone interact. energy: -0.009 local terms energy: -132.948626 where: bonds (distance) C4'-P energy: -23.369 bonds (distance) P-C4' energy: -27.323 flat angles C4'-P-C4' energy: -24.263 flat angles P-C4'-P energy: -19.871 tors. eta vs tors. theta energy: -38.122 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: 56 Temperature: 1.250000 Total energy: -513.725160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.725160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.204797 (E_RNA) where: Base-Base interactions energy: -373.553 where: short stacking energy: -141.697 Base-Backbone interact. energy: 1.290 local terms energy: -143.941653 where: bonds (distance) C4'-P energy: -26.375 bonds (distance) P-C4' energy: -23.087 flat angles C4'-P-C4' energy: -31.123 flat angles P-C4'-P energy: -22.967 tors. eta vs tors. theta energy: -40.390 Dist. restrs. and SS energy: 2.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -480.064273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.064273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.260622 (E_RNA) where: Base-Base interactions energy: -368.237 where: short stacking energy: -139.411 Base-Backbone interact. energy: -0.088 local terms energy: -113.935463 where: bonds (distance) C4'-P energy: -21.767 bonds (distance) P-C4' energy: -21.471 flat angles C4'-P-C4' energy: -15.001 flat angles P-C4'-P energy: -16.085 tors. eta vs tors. theta energy: -39.612 Dist. restrs. and SS energy: 2.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -433.376562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.376562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.039454 (E_RNA) where: Base-Base interactions energy: -315.547 where: short stacking energy: -121.314 Base-Backbone interact. energy: 0.523 local terms energy: -122.016206 where: bonds (distance) C4'-P energy: -23.235 bonds (distance) P-C4' energy: -19.564 flat angles C4'-P-C4' energy: -29.514 flat angles P-C4'-P energy: -19.148 tors. eta vs tors. theta energy: -30.555 Dist. restrs. and SS energy: 3.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -614.842346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.842346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.993594 (E_RNA) where: Base-Base interactions energy: -445.475 where: short stacking energy: -172.350 Base-Backbone interact. energy: -0.464 local terms energy: -169.055330 where: bonds (distance) C4'-P energy: -28.292 bonds (distance) P-C4' energy: -27.638 flat angles C4'-P-C4' energy: -33.665 flat angles P-C4'-P energy: -27.025 tors. eta vs tors. theta energy: -52.435 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: 10 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -590.610427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.610427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.735198 (E_RNA) where: Base-Base interactions energy: -432.806 where: short stacking energy: -164.686 Base-Backbone interact. energy: -0.012 local terms energy: -157.917315 where: bonds (distance) C4'-P energy: -25.356 bonds (distance) P-C4' energy: -26.733 flat angles C4'-P-C4' energy: -30.451 flat angles P-C4'-P energy: -26.331 tors. eta vs tors. theta energy: -49.045 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: 3 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -572.078826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.078826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.288039 (E_RNA) where: Base-Base interactions energy: -419.501 where: short stacking energy: -158.057 Base-Backbone interact. energy: -0.729 local terms energy: -152.058920 where: bonds (distance) C4'-P energy: -23.970 bonds (distance) P-C4' energy: -28.266 flat angles C4'-P-C4' energy: -29.808 flat angles P-C4'-P energy: -24.674 tors. eta vs tors. theta energy: -45.342 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: 4 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -571.783219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.783219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.167053 (E_RNA) where: Base-Base interactions energy: -424.681 where: short stacking energy: -160.745 Base-Backbone interact. energy: -0.231 local terms energy: -147.255395 where: bonds (distance) C4'-P energy: -26.925 bonds (distance) P-C4' energy: -26.148 flat angles C4'-P-C4' energy: -25.215 flat angles P-C4'-P energy: -22.934 tors. eta vs tors. theta energy: -46.033 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -593.976161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.976161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.156895 (E_RNA) where: Base-Base interactions energy: -431.964 where: short stacking energy: -164.977 Base-Backbone interact. energy: -0.003 local terms energy: -162.190249 where: bonds (distance) C4'-P energy: -28.813 bonds (distance) P-C4' energy: -28.139 flat angles C4'-P-C4' energy: -30.315 flat angles P-C4'-P energy: -27.510 tors. eta vs tors. theta energy: -47.414 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -553.112769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.112769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.544179 (E_RNA) where: Base-Base interactions energy: -410.505 where: short stacking energy: -153.686 Base-Backbone interact. energy: 0.758 local terms energy: -143.797060 where: bonds (distance) C4'-P energy: -26.306 bonds (distance) P-C4' energy: -27.146 flat angles C4'-P-C4' energy: -30.305 flat angles P-C4'-P energy: -24.511 tors. eta vs tors. theta energy: -35.529 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -524.136769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.136769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.539533 (E_RNA) where: Base-Base interactions energy: -398.357 where: short stacking energy: -148.960 Base-Backbone interact. energy: 4.859 local terms energy: -131.042081 where: bonds (distance) C4'-P energy: -21.963 bonds (distance) P-C4' energy: -17.475 flat angles C4'-P-C4' energy: -30.003 flat angles P-C4'-P energy: -22.535 tors. eta vs tors. theta energy: -39.067 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -503.768009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.768009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.594990 (E_RNA) where: Base-Base interactions energy: -383.466 where: short stacking energy: -147.958 Base-Backbone interact. energy: -0.669 local terms energy: -120.459419 where: bonds (distance) C4'-P energy: -19.174 bonds (distance) P-C4' energy: -16.447 flat angles C4'-P-C4' energy: -31.316 flat angles P-C4'-P energy: -15.142 tors. eta vs tors. theta energy: -38.381 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -485.743815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.743815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.542726 (E_RNA) where: Base-Base interactions energy: -351.004 where: short stacking energy: -128.163 Base-Backbone interact. energy: -0.907 local terms energy: -135.631669 where: bonds (distance) C4'-P energy: -23.582 bonds (distance) P-C4' energy: -28.128 flat angles C4'-P-C4' energy: -28.251 flat angles P-C4'-P energy: -18.178 tors. eta vs tors. theta energy: -37.492 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: 8 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -433.563696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.563696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.031883 (E_RNA) where: Base-Base interactions energy: -314.522 where: short stacking energy: -114.402 Base-Backbone interact. energy: -0.169 local terms energy: -124.341652 where: bonds (distance) C4'-P energy: -24.985 bonds (distance) P-C4' energy: -23.283 flat angles C4'-P-C4' energy: -28.032 flat angles P-C4'-P energy: -16.423 tors. eta vs tors. theta energy: -31.619 Dist. restrs. and SS energy: 5.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -613.321858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.321858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.553599 (E_RNA) where: Base-Base interactions energy: -441.992 where: short stacking energy: -175.059 Base-Backbone interact. energy: -0.007 local terms energy: -171.553944 where: bonds (distance) C4'-P energy: -29.301 bonds (distance) P-C4' energy: -30.339 flat angles C4'-P-C4' energy: -34.100 flat angles P-C4'-P energy: -26.282 tors. eta vs tors. theta energy: -51.532 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -593.923364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.923364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.186458 (E_RNA) where: Base-Base interactions energy: -434.015 where: short stacking energy: -166.337 Base-Backbone interact. energy: -0.002 local terms energy: -160.169676 where: bonds (distance) C4'-P energy: -30.266 bonds (distance) P-C4' energy: -27.138 flat angles C4'-P-C4' energy: -33.831 flat angles P-C4'-P energy: -21.264 tors. eta vs tors. theta energy: -47.670 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -574.486780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.486780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.871247 (E_RNA) where: Base-Base interactions energy: -421.932 where: short stacking energy: -161.400 Base-Backbone interact. energy: -0.336 local terms energy: -152.603225 where: bonds (distance) C4'-P energy: -31.028 bonds (distance) P-C4' energy: -23.155 flat angles C4'-P-C4' energy: -29.242 flat angles P-C4'-P energy: -22.308 tors. eta vs tors. theta energy: -46.870 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -559.958044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.958044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.188197 (E_RNA) where: Base-Base interactions energy: -407.687 where: short stacking energy: -151.676 Base-Backbone interact. energy: -0.619 local terms energy: -151.882195 where: bonds (distance) C4'-P energy: -21.606 bonds (distance) P-C4' energy: -27.050 flat angles C4'-P-C4' energy: -31.507 flat angles P-C4'-P energy: -25.818 tors. eta vs tors. theta energy: -45.902 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -587.681103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.681103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.880883 (E_RNA) where: Base-Base interactions energy: -432.840 where: short stacking energy: -163.183 Base-Backbone interact. energy: -0.008 local terms energy: -155.033646 where: bonds (distance) C4'-P energy: -27.812 bonds (distance) P-C4' energy: -21.134 flat angles C4'-P-C4' energy: -32.569 flat angles P-C4'-P energy: -22.034 tors. eta vs tors. theta energy: -51.484 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -530.647951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.647951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.988495 (E_RNA) where: Base-Base interactions energy: -395.972 where: short stacking energy: -144.545 Base-Backbone interact. energy: 0.013 local terms energy: -135.526125 where: bonds (distance) C4'-P energy: -23.995 bonds (distance) P-C4' energy: -28.681 flat angles C4'-P-C4' energy: -26.044 flat angles P-C4'-P energy: -18.214 tors. eta vs tors. theta energy: -38.592 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.497 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -530.129315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.129315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.897222 (E_RNA) where: Base-Base interactions energy: -391.441 where: short stacking energy: -149.173 Base-Backbone interact. energy: 6.783 local terms energy: -146.238725 where: bonds (distance) C4'-P energy: -23.660 bonds (distance) P-C4' energy: -30.492 flat angles C4'-P-C4' energy: -28.405 flat angles P-C4'-P energy: -23.389 tors. eta vs tors. theta energy: -40.292 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: 9 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -523.528942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.528942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.937533 (E_RNA) where: Base-Base interactions energy: -391.218 where: short stacking energy: -141.437 Base-Backbone interact. energy: 1.040 local terms energy: -133.759255 where: bonds (distance) C4'-P energy: -24.745 bonds (distance) P-C4' energy: -16.929 flat angles C4'-P-C4' energy: -31.072 flat angles P-C4'-P energy: -19.599 tors. eta vs tors. theta energy: -41.415 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: 9, replica: 2 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -477.131163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.131163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.946391 (E_RNA) where: Base-Base interactions energy: -358.112 where: short stacking energy: -126.427 Base-Backbone interact. energy: 1.931 local terms energy: -121.765531 where: bonds (distance) C4'-P energy: -21.491 bonds (distance) P-C4' energy: -21.984 flat angles C4'-P-C4' energy: -26.997 flat angles P-C4'-P energy: -18.664 tors. eta vs tors. theta energy: -32.630 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -425.446619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.446619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.094426 (E_RNA) where: Base-Base interactions energy: -307.575 where: short stacking energy: -119.092 Base-Backbone interact. energy: 1.641 local terms energy: -122.160395 where: bonds (distance) C4'-P energy: -23.804 bonds (distance) P-C4' energy: -21.296 flat angles C4'-P-C4' energy: -26.283 flat angles P-C4'-P energy: -15.200 tors. eta vs tors. theta energy: -35.577 Dist. restrs. and SS energy: 2.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -605.805917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.805917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.952372 (E_RNA) where: Base-Base interactions energy: -440.196 where: short stacking energy: -174.040 Base-Backbone interact. energy: -0.012 local terms energy: -165.744475 where: bonds (distance) C4'-P energy: -22.411 bonds (distance) P-C4' energy: -31.583 flat angles C4'-P-C4' energy: -30.810 flat angles P-C4'-P energy: -28.181 tors. eta vs tors. theta energy: -52.759 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: 4 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -580.537215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.537215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.654907 (E_RNA) where: Base-Base interactions energy: -429.975 where: short stacking energy: -161.778 Base-Backbone interact. energy: -0.225 local terms energy: -150.476908 where: bonds (distance) C4'-P energy: -28.677 bonds (distance) P-C4' energy: -23.550 flat angles C4'-P-C4' energy: -29.247 flat angles P-C4'-P energy: -20.059 tors. eta vs tors. theta energy: -48.944 Dist. restrs. and SS energy: 0.118 (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: 10 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -582.369628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.369628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.521749 (E_RNA) where: Base-Base interactions energy: -430.776 where: short stacking energy: -162.222 Base-Backbone interact. energy: -0.009 local terms energy: -151.737209 where: bonds (distance) C4'-P energy: -31.622 bonds (distance) P-C4' energy: -22.352 flat angles C4'-P-C4' energy: -29.982 flat angles P-C4'-P energy: -19.313 tors. eta vs tors. theta energy: -48.468 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -591.016625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.016625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.639038 (E_RNA) where: Base-Base interactions energy: -434.231 where: short stacking energy: -170.255 Base-Backbone interact. energy: -0.006 local terms energy: -157.402212 where: bonds (distance) C4'-P energy: -31.280 bonds (distance) P-C4' energy: -24.273 flat angles C4'-P-C4' energy: -28.563 flat angles P-C4'-P energy: -22.421 tors. eta vs tors. theta energy: -50.864 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -562.707259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.707259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.935614 (E_RNA) where: Base-Base interactions energy: -415.798 where: short stacking energy: -159.316 Base-Backbone interact. energy: -0.123 local terms energy: -147.015163 where: bonds (distance) C4'-P energy: -24.795 bonds (distance) P-C4' energy: -30.577 flat angles C4'-P-C4' energy: -26.993 flat angles P-C4'-P energy: -20.258 tors. eta vs tors. theta energy: -44.392 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: 7 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -526.355628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.355628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.654848 (E_RNA) where: Base-Base interactions energy: -390.573 where: short stacking energy: -140.313 Base-Backbone interact. energy: 1.175 local terms energy: -137.256535 where: bonds (distance) C4'-P energy: -18.584 bonds (distance) P-C4' energy: -28.395 flat angles C4'-P-C4' energy: -30.608 flat angles P-C4'-P energy: -20.616 tors. eta vs tors. theta energy: -39.054 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: 1 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -520.277383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.277383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.424146 (E_RNA) where: Base-Base interactions energy: -383.200 where: short stacking energy: -144.327 Base-Backbone interact. energy: -0.109 local terms energy: -138.115323 where: bonds (distance) C4'-P energy: -27.455 bonds (distance) P-C4' energy: -23.083 flat angles C4'-P-C4' energy: -26.604 flat angles P-C4'-P energy: -20.790 tors. eta vs tors. theta energy: -40.185 Dist. restrs. and SS energy: 1.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -494.994005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.994005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.795423 (E_RNA) where: Base-Base interactions energy: -372.341 where: short stacking energy: -141.025 Base-Backbone interact. energy: -0.455 local terms energy: -124.999801 where: bonds (distance) C4'-P energy: -15.824 bonds (distance) P-C4' energy: -26.966 flat angles C4'-P-C4' energy: -25.467 flat angles P-C4'-P energy: -19.303 tors. eta vs tors. theta energy: -37.440 Dist. restrs. and SS energy: 2.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -515.055623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.055623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.890971 (E_RNA) where: Base-Base interactions energy: -386.990 where: short stacking energy: -141.778 Base-Backbone interact. energy: 10.927 local terms energy: -139.828362 where: bonds (distance) C4'-P energy: -30.318 bonds (distance) P-C4' energy: -22.867 flat angles C4'-P-C4' energy: -27.649 flat angles P-C4'-P energy: -17.102 tors. eta vs tors. theta energy: -41.893 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -422.812285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.812285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.336600 (E_RNA) where: Base-Base interactions energy: -320.247 where: short stacking energy: -120.966 Base-Backbone interact. energy: 5.392 local terms energy: -114.481274 where: bonds (distance) C4'-P energy: -23.185 bonds (distance) P-C4' energy: -15.418 flat angles C4'-P-C4' energy: -26.617 flat angles P-C4'-P energy: -19.550 tors. eta vs tors. theta energy: -29.712 Dist. restrs. and SS energy: 6.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -590.917164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.917164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.041268 (E_RNA) where: Base-Base interactions energy: -432.262 where: short stacking energy: -163.455 Base-Backbone interact. energy: 0.713 local terms energy: -159.661265 where: bonds (distance) C4'-P energy: -27.290 bonds (distance) P-C4' energy: -33.257 flat angles C4'-P-C4' energy: -28.872 flat angles P-C4'-P energy: -24.692 tors. eta vs tors. theta energy: -45.550 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -601.929933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.929933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.968653 (E_RNA) where: Base-Base interactions energy: -446.459 where: short stacking energy: -171.029 Base-Backbone interact. energy: -0.001 local terms energy: -155.508677 where: bonds (distance) C4'-P energy: -26.476 bonds (distance) P-C4' energy: -28.908 flat angles C4'-P-C4' energy: -27.785 flat angles P-C4'-P energy: -20.921 tors. eta vs tors. theta energy: -51.419 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -587.336332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.336332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.430910 (E_RNA) where: Base-Base interactions energy: -425.699 where: short stacking energy: -161.576 Base-Backbone interact. energy: -0.001 local terms energy: -161.731561 where: bonds (distance) C4'-P energy: -31.075 bonds (distance) P-C4' energy: -26.571 flat angles C4'-P-C4' energy: -33.873 flat angles P-C4'-P energy: -20.124 tors. eta vs tors. theta energy: -50.088 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -588.164244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.164244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.325130 (E_RNA) where: Base-Base interactions energy: -432.613 where: short stacking energy: -167.445 Base-Backbone interact. energy: -0.004 local terms energy: -155.708846 where: bonds (distance) C4'-P energy: -25.215 bonds (distance) P-C4' energy: -26.265 flat angles C4'-P-C4' energy: -30.551 flat angles P-C4'-P energy: -25.612 tors. eta vs tors. theta energy: -48.067 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -561.657462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.657462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.289773 (E_RNA) where: Base-Base interactions energy: -414.781 where: short stacking energy: -155.122 Base-Backbone interact. energy: -0.224 local terms energy: -147.284293 where: bonds (distance) C4'-P energy: -14.356 bonds (distance) P-C4' energy: -29.614 flat angles C4'-P-C4' energy: -32.687 flat angles P-C4'-P energy: -24.074 tors. eta vs tors. theta energy: -46.553 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: 7 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -536.658416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.658416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.151852 (E_RNA) where: Base-Base interactions energy: -401.600 where: short stacking energy: -150.978 Base-Backbone interact. energy: -0.597 local terms energy: -134.955039 where: bonds (distance) C4'-P energy: -26.356 bonds (distance) P-C4' energy: -22.553 flat angles C4'-P-C4' energy: -30.253 flat angles P-C4'-P energy: -16.396 tors. eta vs tors. theta energy: -39.398 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -518.053427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.053427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.595341 (E_RNA) where: Base-Base interactions energy: -384.250 where: short stacking energy: -151.454 Base-Backbone interact. energy: 2.107 local terms energy: -137.451513 where: bonds (distance) C4'-P energy: -22.195 bonds (distance) P-C4' energy: -26.941 flat angles C4'-P-C4' energy: -30.282 flat angles P-C4'-P energy: -19.341 tors. eta vs tors. theta energy: -38.693 Dist. restrs. and SS energy: 1.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -484.105528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.105528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.681172 (E_RNA) where: Base-Base interactions energy: -369.400 where: short stacking energy: -140.019 Base-Backbone interact. energy: 1.855 local terms energy: -119.136660 where: bonds (distance) C4'-P energy: -22.593 bonds (distance) P-C4' energy: -21.269 flat angles C4'-P-C4' energy: -26.282 flat angles P-C4'-P energy: -14.758 tors. eta vs tors. theta energy: -34.235 Dist. restrs. and SS energy: 2.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -496.255773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.255773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.692487 (E_RNA) where: Base-Base interactions energy: -369.627 where: short stacking energy: -140.062 Base-Backbone interact. energy: -0.699 local terms energy: -127.366469 where: bonds (distance) C4'-P energy: -17.946 bonds (distance) P-C4' energy: -22.131 flat angles C4'-P-C4' energy: -28.409 flat angles P-C4'-P energy: -20.295 tors. eta vs tors. theta energy: -38.586 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: 10, replica: 8 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -429.008623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.008623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.768727 (E_RNA) where: Base-Base interactions energy: -306.735 where: short stacking energy: -124.327 Base-Backbone interact. energy: -1.238 local terms energy: -130.795888 where: bonds (distance) C4'-P energy: -17.760 bonds (distance) P-C4' energy: -29.738 flat angles C4'-P-C4' energy: -32.587 flat angles P-C4'-P energy: -18.731 tors. eta vs tors. theta energy: -31.979 Dist. restrs. and SS energy: 9.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -579.624973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.624973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.833026 (E_RNA) where: Base-Base interactions energy: -420.703 where: short stacking energy: -159.186 Base-Backbone interact. energy: -0.771 local terms energy: -158.358928 where: bonds (distance) C4'-P energy: -27.414 bonds (distance) P-C4' energy: -33.478 flat angles C4'-P-C4' energy: -30.214 flat angles P-C4'-P energy: -21.574 tors. eta vs tors. theta energy: -45.677 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: 6 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -612.441855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.441855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.568841 (E_RNA) where: Base-Base interactions energy: -447.875 where: short stacking energy: -172.228 Base-Backbone interact. energy: -0.001 local terms energy: -164.692763 where: bonds (distance) C4'-P energy: -26.411 bonds (distance) P-C4' energy: -28.369 flat angles C4'-P-C4' energy: -34.129 flat angles P-C4'-P energy: -25.239 tors. eta vs tors. theta energy: -50.544 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: 61 Temperature: 1.000000 Total energy: -595.643191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.643191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.938521 (E_RNA) where: Base-Base interactions energy: -430.829 where: short stacking energy: -168.171 Base-Backbone interact. energy: -0.574 local terms energy: -164.535290 where: bonds (distance) C4'-P energy: -30.362 bonds (distance) P-C4' energy: -26.038 flat angles C4'-P-C4' energy: -30.999 flat angles P-C4'-P energy: -27.616 tors. eta vs tors. theta energy: -49.520 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -575.981562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.981562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.022676 (E_RNA) where: Base-Base interactions energy: -417.812 where: short stacking energy: -155.106 Base-Backbone interact. energy: -0.002 local terms energy: -158.208873 where: bonds (distance) C4'-P energy: -27.018 bonds (distance) P-C4' energy: -29.646 flat angles C4'-P-C4' energy: -30.196 flat angles P-C4'-P energy: -25.291 tors. eta vs tors. theta energy: -46.058 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: 5, replica: 10 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -578.608978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.608978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.004566 (E_RNA) where: Base-Base interactions energy: -434.949 where: short stacking energy: -167.857 Base-Backbone interact. energy: -0.010 local terms energy: -144.044985 where: bonds (distance) C4'-P energy: -24.167 bonds (distance) P-C4' energy: -23.963 flat angles C4'-P-C4' energy: -28.425 flat angles P-C4'-P energy: -17.844 tors. eta vs tors. theta energy: -49.646 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -535.047794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.047794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.017583 (E_RNA) where: Base-Base interactions energy: -401.226 where: short stacking energy: -151.458 Base-Backbone interact. energy: 1.887 local terms energy: -136.678444 where: bonds (distance) C4'-P energy: -24.421 bonds (distance) P-C4' energy: -22.216 flat angles C4'-P-C4' energy: -31.538 flat angles P-C4'-P energy: -19.720 tors. eta vs tors. theta energy: -38.783 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -509.314980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.314980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.530496 (E_RNA) where: Base-Base interactions energy: -369.263 where: short stacking energy: -132.676 Base-Backbone interact. energy: 0.501 local terms energy: -142.768546 where: bonds (distance) C4'-P energy: -30.551 bonds (distance) P-C4' energy: -22.811 flat angles C4'-P-C4' energy: -31.474 flat angles P-C4'-P energy: -19.760 tors. eta vs tors. theta energy: -38.173 Dist. restrs. and SS energy: 2.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -499.746173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.746173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.644503 (E_RNA) where: Base-Base interactions energy: -376.471 where: short stacking energy: -135.455 Base-Backbone interact. energy: -0.610 local terms energy: -128.563394 where: bonds (distance) C4'-P energy: -14.142 bonds (distance) P-C4' energy: -26.216 flat angles C4'-P-C4' energy: -29.421 flat angles P-C4'-P energy: -23.683 tors. eta vs tors. theta energy: -35.101 Dist. restrs. and SS energy: 5.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -495.686326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.686326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.827759 (E_RNA) where: Base-Base interactions energy: -378.249 where: short stacking energy: -142.854 Base-Backbone interact. energy: 0.093 local terms energy: -119.672655 where: bonds (distance) C4'-P energy: -17.348 bonds (distance) P-C4' energy: -20.596 flat angles C4'-P-C4' energy: -27.751 flat angles P-C4'-P energy: -17.540 tors. eta vs tors. theta energy: -36.438 Dist. restrs. and SS energy: 2.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -406.625932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.625932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.752058 (E_RNA) where: Base-Base interactions energy: -304.291 where: short stacking energy: -115.513 Base-Backbone interact. energy: 0.317 local terms energy: -108.777639 where: bonds (distance) C4'-P energy: -18.411 bonds (distance) P-C4' energy: -23.889 flat angles C4'-P-C4' energy: -24.551 flat angles P-C4'-P energy: -13.275 tors. eta vs tors. theta energy: -28.652 Dist. restrs. and SS energy: 6.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -606.791081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.791081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.917390 (E_RNA) where: Base-Base interactions energy: -445.921 where: short stacking energy: -169.113 Base-Backbone interact. energy: -0.001 local terms energy: -160.995594 where: bonds (distance) C4'-P energy: -23.515 bonds (distance) P-C4' energy: -28.541 flat angles C4'-P-C4' energy: -33.773 flat angles P-C4'-P energy: -24.712 tors. eta vs tors. theta energy: -50.455 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -581.729846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.729846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.933193 (E_RNA) where: Base-Base interactions energy: -426.472 where: short stacking energy: -165.016 Base-Backbone interact. energy: -0.379 local terms energy: -155.082274 where: bonds (distance) C4'-P energy: -27.274 bonds (distance) P-C4' energy: -30.817 flat angles C4'-P-C4' energy: -26.450 flat angles P-C4'-P energy: -24.534 tors. eta vs tors. theta energy: -46.008 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -584.300397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.300397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.601023 (E_RNA) where: Base-Base interactions energy: -425.524 where: short stacking energy: -154.892 Base-Backbone interact. energy: -0.002 local terms energy: -159.074888 where: bonds (distance) C4'-P energy: -27.782 bonds (distance) P-C4' energy: -31.572 flat angles C4'-P-C4' energy: -33.384 flat angles P-C4'-P energy: -19.662 tors. eta vs tors. theta energy: -46.675 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: 62 Temperature: 1.050000 Total energy: -576.976327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.976327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.246538 (E_RNA) where: Base-Base interactions energy: -437.753 where: short stacking energy: -168.638 Base-Backbone interact. energy: -0.001 local terms energy: -139.492777 where: bonds (distance) C4'-P energy: -28.557 bonds (distance) P-C4' energy: -16.770 flat angles C4'-P-C4' energy: -26.721 flat angles P-C4'-P energy: -19.704 tors. eta vs tors. theta energy: -47.740 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -539.992178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.992178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.276358 (E_RNA) where: Base-Base interactions energy: -401.113 where: short stacking energy: -149.890 Base-Backbone interact. energy: -0.297 local terms energy: -138.865821 where: bonds (distance) C4'-P energy: -25.001 bonds (distance) P-C4' energy: -24.887 flat angles C4'-P-C4' energy: -25.130 flat angles P-C4'-P energy: -22.068 tors. eta vs tors. theta energy: -41.780 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: 10 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -575.533252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.533252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.735915 (E_RNA) where: Base-Base interactions energy: -424.180 where: short stacking energy: -162.589 Base-Backbone interact. energy: -0.011 local terms energy: -152.456799 where: bonds (distance) C4'-P energy: -20.632 bonds (distance) P-C4' energy: -29.582 flat angles C4'-P-C4' energy: -30.416 flat angles P-C4'-P energy: -23.395 tors. eta vs tors. theta energy: -48.432 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.912 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -514.692852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.692852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.717299 (E_RNA) where: Base-Base interactions energy: -383.715 where: short stacking energy: -143.045 Base-Backbone interact. energy: 0.076 local terms energy: -136.078203 where: bonds (distance) C4'-P energy: -28.400 bonds (distance) P-C4' energy: -28.720 flat angles C4'-P-C4' energy: -24.557 flat angles P-C4'-P energy: -17.169 tors. eta vs tors. theta energy: -37.233 Dist. restrs. and SS energy: 5.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -493.485558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.485558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.841108 (E_RNA) where: Base-Base interactions energy: -352.057 where: short stacking energy: -134.998 Base-Backbone interact. energy: -0.746 local terms energy: -144.037835 where: bonds (distance) C4'-P energy: -30.360 bonds (distance) P-C4' energy: -29.396 flat angles C4'-P-C4' energy: -27.865 flat angles P-C4'-P energy: -21.007 tors. eta vs tors. theta energy: -35.409 Dist. restrs. and SS energy: 3.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -485.581125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.581125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.383829 (E_RNA) where: Base-Base interactions energy: -359.066 where: short stacking energy: -131.520 Base-Backbone interact. energy: 0.360 local terms energy: -129.677494 where: bonds (distance) C4'-P energy: -21.552 bonds (distance) P-C4' energy: -25.549 flat angles C4'-P-C4' energy: -22.371 flat angles P-C4'-P energy: -22.720 tors. eta vs tors. theta energy: -37.486 Dist. restrs. and SS energy: 2.803 (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: 8 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -407.521208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.521208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.501868 (E_RNA) where: Base-Base interactions energy: -295.707 where: short stacking energy: -107.334 Base-Backbone interact. energy: 1.506 local terms energy: -120.300318 where: bonds (distance) C4'-P energy: -24.829 bonds (distance) P-C4' energy: -25.041 flat angles C4'-P-C4' energy: -27.369 flat angles P-C4'-P energy: -14.354 tors. eta vs tors. theta energy: -28.708 Dist. restrs. and SS energy: 6.981 (S_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: 63 Temperature: 0.900000 Total energy: -605.852410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.852410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.006217 (E_RNA) where: Base-Base interactions energy: -445.617 where: short stacking energy: -172.456 Base-Backbone interact. energy: -0.001 local terms energy: -160.388589 where: bonds (distance) C4'-P energy: -26.657 bonds (distance) P-C4' energy: -28.726 flat angles C4'-P-C4' energy: -33.503 flat angles P-C4'-P energy: -22.550 tors. eta vs tors. theta energy: -48.952 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -593.940444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.940444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.267198 (E_RNA) where: Base-Base interactions energy: -435.259 where: short stacking energy: -167.514 Base-Backbone interact. energy: -0.008 local terms energy: -159.539975 where: bonds (distance) C4'-P energy: -25.282 bonds (distance) P-C4' energy: -31.806 flat angles C4'-P-C4' energy: -28.924 flat angles P-C4'-P energy: -23.221 tors. eta vs tors. theta energy: -50.309 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.540 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -586.087238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.087238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.214749 (E_RNA) where: Base-Base interactions energy: -433.422 where: short stacking energy: -165.631 Base-Backbone interact. energy: -0.343 local terms energy: -152.449746 where: bonds (distance) C4'-P energy: -22.703 bonds (distance) P-C4' energy: -27.721 flat angles C4'-P-C4' energy: -31.029 flat angles P-C4'-P energy: -23.682 tors. eta vs tors. theta energy: -47.314 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: 5 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -585.805168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.805168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.931736 (E_RNA) where: Base-Base interactions energy: -431.593 where: short stacking energy: -166.800 Base-Backbone interact. energy: -0.004 local terms energy: -154.335016 where: bonds (distance) C4'-P energy: -24.045 bonds (distance) P-C4' energy: -27.581 flat angles C4'-P-C4' energy: -32.076 flat angles P-C4'-P energy: -23.632 tors. eta vs tors. theta energy: -47.001 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -539.288966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.288966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.918428 (E_RNA) where: Base-Base interactions energy: -390.806 where: short stacking energy: -144.702 Base-Backbone interact. energy: -0.071 local terms energy: -149.041820 where: bonds (distance) C4'-P energy: -24.429 bonds (distance) P-C4' energy: -30.448 flat angles C4'-P-C4' energy: -26.157 flat angles P-C4'-P energy: -25.300 tors. eta vs tors. theta energy: -42.707 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -578.436817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.436817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.804740 (E_RNA) where: Base-Base interactions energy: -411.702 where: short stacking energy: -156.968 Base-Backbone interact. energy: -0.002 local terms energy: -167.101037 where: bonds (distance) C4'-P energy: -25.751 bonds (distance) P-C4' energy: -34.253 flat angles C4'-P-C4' energy: -32.608 flat angles P-C4'-P energy: -24.646 tors. eta vs tors. theta energy: -49.842 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -521.251843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.251843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.698263 (E_RNA) where: Base-Base interactions energy: -392.345 where: short stacking energy: -147.786 Base-Backbone interact. energy: 0.761 local terms energy: -130.114396 where: bonds (distance) C4'-P energy: -23.099 bonds (distance) P-C4' energy: -26.439 flat angles C4'-P-C4' energy: -22.215 flat angles P-C4'-P energy: -20.090 tors. eta vs tors. theta energy: -38.271 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -503.847712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.847712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.168495 (E_RNA) where: Base-Base interactions energy: -365.834 where: short stacking energy: -134.031 Base-Backbone interact. energy: -0.906 local terms energy: -140.428222 where: bonds (distance) C4'-P energy: -27.625 bonds (distance) P-C4' energy: -21.469 flat angles C4'-P-C4' energy: -30.014 flat angles P-C4'-P energy: -24.317 tors. eta vs tors. theta energy: -37.003 Dist. restrs. and SS energy: 3.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -491.546908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.546908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.403998 (E_RNA) where: Base-Base interactions energy: -362.434 where: short stacking energy: -139.533 Base-Backbone interact. energy: 1.799 local terms energy: -132.768795 where: bonds (distance) C4'-P energy: -28.677 bonds (distance) P-C4' energy: -18.246 flat angles C4'-P-C4' energy: -29.969 flat angles P-C4'-P energy: -18.778 tors. eta vs tors. theta energy: -37.099 Dist. restrs. and SS energy: 1.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -399.457512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.457512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.338168 (E_RNA) where: Base-Base interactions energy: -278.541 where: short stacking energy: -94.889 Base-Backbone interact. energy: -1.244 local terms energy: -126.553007 where: bonds (distance) C4'-P energy: -23.855 bonds (distance) P-C4' energy: -27.198 flat angles C4'-P-C4' energy: -22.574 flat angles P-C4'-P energy: -21.735 tors. eta vs tors. theta energy: -31.190 Dist. restrs. and SS energy: 6.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -612.690347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.690347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.785351 (E_RNA) where: Base-Base interactions energy: -446.661 where: short stacking energy: -170.415 Base-Backbone interact. energy: -0.001 local terms energy: -166.122952 where: bonds (distance) C4'-P energy: -25.759 bonds (distance) P-C4' energy: -32.349 flat angles C4'-P-C4' energy: -28.871 flat angles P-C4'-P energy: -26.811 tors. eta vs tors. theta energy: -52.334 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -601.472784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.472784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.611288 (E_RNA) where: Base-Base interactions energy: -436.544 where: short stacking energy: -167.258 Base-Backbone interact. energy: -0.242 local terms energy: -164.824965 where: bonds (distance) C4'-P energy: -30.698 bonds (distance) P-C4' energy: -28.799 flat angles C4'-P-C4' energy: -32.794 flat angles P-C4'-P energy: -22.809 tors. eta vs tors. theta energy: -49.725 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: 5 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -587.067578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.067578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.201692 (E_RNA) where: Base-Base interactions energy: -429.527 where: short stacking energy: -162.369 Base-Backbone interact. energy: -0.003 local terms energy: -157.671518 where: bonds (distance) C4'-P energy: -26.359 bonds (distance) P-C4' energy: -27.952 flat angles C4'-P-C4' energy: -30.059 flat angles P-C4'-P energy: -24.444 tors. eta vs tors. theta energy: -48.858 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: 4 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -582.645038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.645038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.850714 (E_RNA) where: Base-Base interactions energy: -434.906 where: short stacking energy: -163.994 Base-Backbone interact. energy: 0.153 local terms energy: -148.098215 where: bonds (distance) C4'-P energy: -25.196 bonds (distance) P-C4' energy: -24.991 flat angles C4'-P-C4' energy: -28.103 flat angles P-C4'-P energy: -23.614 tors. eta vs tors. theta energy: -46.195 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: 10 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -585.593884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.593884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.954958 (E_RNA) where: Base-Base interactions energy: -433.393 where: short stacking energy: -167.871 Base-Backbone interact. energy: -0.000 local terms energy: -152.561744 where: bonds (distance) C4'-P energy: -31.105 bonds (distance) P-C4' energy: -19.671 flat angles C4'-P-C4' energy: -29.351 flat angles P-C4'-P energy: -25.704 tors. eta vs tors. theta energy: -46.730 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: 7 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -521.238488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.238488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.214518 (E_RNA) where: Base-Base interactions energy: -380.755 where: short stacking energy: -143.618 Base-Backbone interact. energy: 0.429 local terms energy: -141.888902 where: bonds (distance) C4'-P energy: -20.839 bonds (distance) P-C4' energy: -28.109 flat angles C4'-P-C4' energy: -29.639 flat angles P-C4'-P energy: -21.359 tors. eta vs tors. theta energy: -41.943 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -527.665545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.665545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.252486 (E_RNA) where: Base-Base interactions energy: -394.543 where: short stacking energy: -142.684 Base-Backbone interact. energy: 6.305 local terms energy: -140.014611 where: bonds (distance) C4'-P energy: -21.829 bonds (distance) P-C4' energy: -26.748 flat angles C4'-P-C4' energy: -30.407 flat angles P-C4'-P energy: -22.913 tors. eta vs tors. theta energy: -38.118 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -499.362425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.362425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.173731 (E_RNA) where: Base-Base interactions energy: -366.596 where: short stacking energy: -138.534 Base-Backbone interact. energy: -0.894 local terms energy: -137.683324 where: bonds (distance) C4'-P energy: -28.650 bonds (distance) P-C4' energy: -27.236 flat angles C4'-P-C4' energy: -23.830 flat angles P-C4'-P energy: -18.909 tors. eta vs tors. theta energy: -39.059 Dist. restrs. and SS energy: 5.811 (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: 1 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -477.945953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.945953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.319001 (E_RNA) where: Base-Base interactions energy: -350.467 where: short stacking energy: -128.998 Base-Backbone interact. energy: 0.586 local terms energy: -133.438235 where: bonds (distance) C4'-P energy: -27.857 bonds (distance) P-C4' energy: -24.828 flat angles C4'-P-C4' energy: -25.636 flat angles P-C4'-P energy: -17.414 tors. eta vs tors. theta energy: -37.702 Dist. restrs. and SS energy: 5.373 (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: 64 Temperature: 1.350000 Total energy: -407.017575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.017575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.216322 (E_RNA) where: Base-Base interactions energy: -303.190 where: short stacking energy: -110.828 Base-Backbone interact. energy: 0.721 local terms energy: -116.747737 where: bonds (distance) C4'-P energy: -24.607 bonds (distance) P-C4' energy: -27.289 flat angles C4'-P-C4' energy: -18.578 flat angles P-C4'-P energy: -13.513 tors. eta vs tors. theta energy: -32.761 Dist. restrs. and SS energy: 12.199 (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: 6 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -607.894053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.894053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.038785 (E_RNA) where: Base-Base interactions energy: -446.894 where: short stacking energy: -172.725 Base-Backbone interact. energy: -0.002 local terms energy: -161.142823 where: bonds (distance) C4'-P energy: -22.124 bonds (distance) P-C4' energy: -29.463 flat angles C4'-P-C4' energy: -33.098 flat angles P-C4'-P energy: -27.116 tors. eta vs tors. theta energy: -49.341 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -600.371526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.371526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.624058 (E_RNA) where: Base-Base interactions energy: -440.320 where: short stacking energy: -173.139 Base-Backbone interact. energy: -0.004 local terms energy: -160.299925 where: bonds (distance) C4'-P energy: -24.768 bonds (distance) P-C4' energy: -26.678 flat angles C4'-P-C4' energy: -30.442 flat angles P-C4'-P energy: -28.939 tors. eta vs tors. theta energy: -49.474 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: 3, replica: 3 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -590.661470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.661470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.958280 (E_RNA) where: Base-Base interactions energy: -435.017 where: short stacking energy: -165.235 Base-Backbone interact. energy: -0.003 local terms energy: -155.938529 where: bonds (distance) C4'-P energy: -26.715 bonds (distance) P-C4' energy: -21.342 flat angles C4'-P-C4' energy: -32.908 flat angles P-C4'-P energy: -23.139 tors. eta vs tors. theta energy: -51.835 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: 10 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -584.960219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.960219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.307151 (E_RNA) where: Base-Base interactions energy: -425.410 where: short stacking energy: -164.473 Base-Backbone interact. energy: -0.004 local terms energy: -160.217297 where: bonds (distance) C4'-P energy: -26.955 bonds (distance) P-C4' energy: -28.609 flat angles C4'-P-C4' energy: -27.965 flat angles P-C4'-P energy: -25.387 tors. eta vs tors. theta energy: -51.302 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.323 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -565.267788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.267788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.408898 (E_RNA) where: Base-Base interactions energy: -421.974 where: short stacking energy: -161.403 Base-Backbone interact. energy: -0.240 local terms energy: -143.195236 where: bonds (distance) C4'-P energy: -26.721 bonds (distance) P-C4' energy: -18.305 flat angles C4'-P-C4' energy: -30.450 flat angles P-C4'-P energy: -23.360 tors. eta vs tors. theta energy: -44.359 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -528.796143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.796143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.890177 (E_RNA) where: Base-Base interactions energy: -402.011 where: short stacking energy: -152.552 Base-Backbone interact. energy: 3.770 local terms energy: -130.649043 where: bonds (distance) C4'-P energy: -22.901 bonds (distance) P-C4' energy: -22.544 flat angles C4'-P-C4' energy: -27.933 flat angles P-C4'-P energy: -19.497 tors. eta vs tors. theta energy: -37.775 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -529.330054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.330054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.560921 (E_RNA) where: Base-Base interactions energy: -396.886 where: short stacking energy: -144.480 Base-Backbone interact. energy: 1.044 local terms energy: -136.719294 where: bonds (distance) C4'-P energy: -28.612 bonds (distance) P-C4' energy: -24.734 flat angles C4'-P-C4' energy: -25.569 flat angles P-C4'-P energy: -23.146 tors. eta vs tors. theta energy: -34.657 Dist. restrs. and SS energy: 3.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -495.044157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.044157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.979897 (E_RNA) where: Base-Base interactions energy: -356.854 where: short stacking energy: -127.045 Base-Backbone interact. energy: -0.171 local terms energy: -141.325296 where: bonds (distance) C4'-P energy: -25.490 bonds (distance) P-C4' energy: -26.382 flat angles C4'-P-C4' energy: -32.109 flat angles P-C4'-P energy: -21.108 tors. eta vs tors. theta energy: -36.236 Dist. restrs. and SS energy: 1.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.370 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -482.085136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.085136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.775731 (E_RNA) where: Base-Base interactions energy: -371.544 where: short stacking energy: -135.276 Base-Backbone interact. energy: 2.707 local terms energy: -113.938861 where: bonds (distance) C4'-P energy: -19.981 bonds (distance) P-C4' energy: -20.631 flat angles C4'-P-C4' energy: -21.187 flat angles P-C4'-P energy: -17.675 tors. eta vs tors. theta energy: -34.466 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: 10, replica: 8 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -391.422399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.422399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.237907 (E_RNA) where: Base-Base interactions energy: -304.980 where: short stacking energy: -106.013 Base-Backbone interact. energy: -0.515 local terms energy: -94.742208 where: bonds (distance) C4'-P energy: -16.287 bonds (distance) P-C4' energy: -22.435 flat angles C4'-P-C4' energy: -17.677 flat angles P-C4'-P energy: -16.201 tors. eta vs tors. theta energy: -22.143 Dist. restrs. and SS energy: 8.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -610.709422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.709422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.832942 (E_RNA) where: Base-Base interactions energy: -449.206 where: short stacking energy: -168.152 Base-Backbone interact. energy: -0.001 local terms energy: -161.626390 where: bonds (distance) C4'-P energy: -27.110 bonds (distance) P-C4' energy: -25.461 flat angles C4'-P-C4' energy: -31.501 flat angles P-C4'-P energy: -27.748 tors. eta vs tors. theta energy: -49.807 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -600.129545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.129545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.401175 (E_RNA) where: Base-Base interactions energy: -445.986 where: short stacking energy: -172.421 Base-Backbone interact. energy: -0.009 local terms energy: -154.405670 where: bonds (distance) C4'-P energy: -26.741 bonds (distance) P-C4' energy: -27.862 flat angles C4'-P-C4' energy: -28.712 flat angles P-C4'-P energy: -23.191 tors. eta vs tors. theta energy: -47.899 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -587.708949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.708949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.124145 (E_RNA) where: Base-Base interactions energy: -434.915 where: short stacking energy: -172.229 Base-Backbone interact. energy: -0.010 local terms energy: -153.198206 where: bonds (distance) C4'-P energy: -27.494 bonds (distance) P-C4' energy: -29.150 flat angles C4'-P-C4' energy: -28.484 flat angles P-C4'-P energy: -18.838 tors. eta vs tors. theta energy: -49.232 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: 3 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -576.463547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.463547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.722577 (E_RNA) where: Base-Base interactions energy: -419.189 where: short stacking energy: -162.606 Base-Backbone interact. energy: -0.044 local terms energy: -157.725629 where: bonds (distance) C4'-P energy: -23.054 bonds (distance) P-C4' energy: -29.852 flat angles C4'-P-C4' energy: -33.377 flat angles P-C4'-P energy: -22.323 tors. eta vs tors. theta energy: -49.120 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -569.520489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.520489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.865981 (E_RNA) where: Base-Base interactions energy: -408.555 where: short stacking energy: -154.833 Base-Backbone interact. energy: -0.504 local terms energy: -160.807324 where: bonds (distance) C4'-P energy: -30.634 bonds (distance) P-C4' energy: -31.340 flat angles C4'-P-C4' energy: -30.577 flat angles P-C4'-P energy: -22.392 tors. eta vs tors. theta energy: -45.865 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: 7 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -524.016487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.016487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.530490 (E_RNA) where: Base-Base interactions energy: -384.567 where: short stacking energy: -144.610 Base-Backbone interact. energy: 1.050 local terms energy: -141.014020 where: bonds (distance) C4'-P energy: -22.156 bonds (distance) P-C4' energy: -29.622 flat angles C4'-P-C4' energy: -26.569 flat angles P-C4'-P energy: -23.742 tors. eta vs tors. theta energy: -38.926 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -507.741387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.741387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.453466 (E_RNA) where: Base-Base interactions energy: -376.988 where: short stacking energy: -139.532 Base-Backbone interact. energy: 1.306 local terms energy: -135.771778 where: bonds (distance) C4'-P energy: -27.340 bonds (distance) P-C4' energy: -27.656 flat angles C4'-P-C4' energy: -27.981 flat angles P-C4'-P energy: -12.905 tors. eta vs tors. theta energy: -39.891 Dist. restrs. and SS energy: 3.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -508.702566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.702566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.328168 (E_RNA) where: Base-Base interactions energy: -373.926 where: short stacking energy: -130.075 Base-Backbone interact. energy: 0.358 local terms energy: -135.760734 where: bonds (distance) C4'-P energy: -17.581 bonds (distance) P-C4' energy: -26.355 flat angles C4'-P-C4' energy: -31.244 flat angles P-C4'-P energy: -21.426 tors. eta vs tors. theta energy: -39.155 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -488.624625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.624625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.521211 (E_RNA) where: Base-Base interactions energy: -360.694 where: short stacking energy: -132.336 Base-Backbone interact. energy: -0.336 local terms energy: -131.491516 where: bonds (distance) C4'-P energy: -20.907 bonds (distance) P-C4' energy: -28.454 flat angles C4'-P-C4' energy: -26.975 flat angles P-C4'-P energy: -16.061 tors. eta vs tors. theta energy: -39.095 Dist. restrs. and SS energy: 3.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -383.826775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.826775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.581653 (E_RNA) where: Base-Base interactions energy: -280.086 where: short stacking energy: -100.389 Base-Backbone interact. energy: -0.766 local terms energy: -113.730241 where: bonds (distance) C4'-P energy: -18.286 bonds (distance) P-C4' energy: -17.843 flat angles C4'-P-C4' energy: -31.341 flat angles P-C4'-P energy: -19.431 tors. eta vs tors. theta energy: -26.830 Dist. restrs. and SS energy: 10.755 (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: 67 Temperature: 0.900000 Total energy: -607.365716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.365716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.615935 (E_RNA) where: Base-Base interactions energy: -441.774 where: short stacking energy: -172.391 Base-Backbone interact. energy: -0.239 local terms energy: -165.603621 where: bonds (distance) C4'-P energy: -28.925 bonds (distance) P-C4' energy: -29.375 flat angles C4'-P-C4' energy: -32.541 flat angles P-C4'-P energy: -23.945 tors. eta vs tors. theta energy: -50.818 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: 67 Temperature: 0.950000 Total energy: -604.639318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.639318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.784009 (E_RNA) where: Base-Base interactions energy: -442.532 where: short stacking energy: -170.096 Base-Backbone interact. energy: -0.001 local terms energy: -162.251188 where: bonds (distance) C4'-P energy: -28.902 bonds (distance) P-C4' energy: -28.402 flat angles C4'-P-C4' energy: -30.928 flat angles P-C4'-P energy: -23.086 tors. eta vs tors. theta energy: -50.933 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: 10 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -597.019105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.019105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.317904 (E_RNA) where: Base-Base interactions energy: -433.830 where: short stacking energy: -169.695 Base-Backbone interact. energy: -0.002 local terms energy: -163.486213 where: bonds (distance) C4'-P energy: -29.301 bonds (distance) P-C4' energy: -30.107 flat angles C4'-P-C4' energy: -30.261 flat angles P-C4'-P energy: -23.562 tors. eta vs tors. theta energy: -50.256 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: 4 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -575.247525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.247525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.594560 (E_RNA) where: Base-Base interactions energy: -415.865 where: short stacking energy: -153.557 Base-Backbone interact. energy: -0.192 local terms energy: -159.538374 where: bonds (distance) C4'-P energy: -29.952 bonds (distance) P-C4' energy: -28.796 flat angles C4'-P-C4' energy: -33.579 flat angles P-C4'-P energy: -20.847 tors. eta vs tors. theta energy: -46.365 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -584.385222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.385222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.537866 (E_RNA) where: Base-Base interactions energy: -438.751 where: short stacking energy: -167.682 Base-Backbone interact. energy: -0.013 local terms energy: -145.773774 where: bonds (distance) C4'-P energy: -24.177 bonds (distance) P-C4' energy: -22.816 flat angles C4'-P-C4' energy: -25.331 flat angles P-C4'-P energy: -23.808 tors. eta vs tors. theta energy: -49.641 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -525.801582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.801582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.253049 (E_RNA) where: Base-Base interactions energy: -390.890 where: short stacking energy: -140.594 Base-Backbone interact. energy: 3.731 local terms energy: -139.094780 where: bonds (distance) C4'-P energy: -21.291 bonds (distance) P-C4' energy: -30.859 flat angles C4'-P-C4' energy: -30.449 flat angles P-C4'-P energy: -16.453 tors. eta vs tors. theta energy: -40.042 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: 1 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -508.853760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.853760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.944128 (E_RNA) where: Base-Base interactions energy: -382.810 where: short stacking energy: -138.426 Base-Backbone interact. energy: 0.480 local terms energy: -128.614256 where: bonds (distance) C4'-P energy: -21.262 bonds (distance) P-C4' energy: -27.127 flat angles C4'-P-C4' energy: -30.967 flat angles P-C4'-P energy: -11.044 tors. eta vs tors. theta energy: -38.215 Dist. restrs. and SS energy: 2.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -490.579395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.579395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.837856 (E_RNA) where: Base-Base interactions energy: -365.089 where: short stacking energy: -136.687 Base-Backbone interact. energy: -0.788 local terms energy: -127.960723 where: bonds (distance) C4'-P energy: -22.016 bonds (distance) P-C4' energy: -21.290 flat angles C4'-P-C4' energy: -24.350 flat angles P-C4'-P energy: -20.315 tors. eta vs tors. theta energy: -39.990 Dist. restrs. and SS energy: 3.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -494.667788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.667788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.682342 (E_RNA) where: Base-Base interactions energy: -372.594 where: short stacking energy: -133.433 Base-Backbone interact. energy: 1.594 local terms energy: -124.683037 where: bonds (distance) C4'-P energy: -15.689 bonds (distance) P-C4' energy: -23.155 flat angles C4'-P-C4' energy: -30.664 flat angles P-C4'-P energy: -17.615 tors. eta vs tors. theta energy: -37.560 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -397.395032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.395032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.074402 (E_RNA) where: Base-Base interactions energy: -281.807 where: short stacking energy: -102.198 Base-Backbone interact. energy: -1.138 local terms energy: -120.129405 where: bonds (distance) C4'-P energy: -29.168 bonds (distance) P-C4' energy: -27.252 flat angles C4'-P-C4' energy: -23.552 flat angles P-C4'-P energy: -11.802 tors. eta vs tors. theta energy: -28.355 Dist. restrs. and SS energy: 5.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -597.500265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.500265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.671867 (E_RNA) where: Base-Base interactions energy: -442.718 where: short stacking energy: -171.887 Base-Backbone interact. energy: -0.001 local terms energy: -154.953155 where: bonds (distance) C4'-P energy: -30.057 bonds (distance) P-C4' energy: -21.294 flat angles C4'-P-C4' energy: -29.370 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -50.716 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -603.741047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.741047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.799240 (E_RNA) where: Base-Base interactions energy: -452.981 where: short stacking energy: -178.843 Base-Backbone interact. energy: -0.001 local terms energy: -150.817547 where: bonds (distance) C4'-P energy: -16.808 bonds (distance) P-C4' energy: -28.714 flat angles C4'-P-C4' energy: -33.686 flat angles P-C4'-P energy: -22.040 tors. eta vs tors. theta energy: -49.570 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -595.651826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.651826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.769538 (E_RNA) where: Base-Base interactions energy: -442.039 where: short stacking energy: -172.837 Base-Backbone interact. energy: -0.001 local terms energy: -153.729501 where: bonds (distance) C4'-P energy: -23.970 bonds (distance) P-C4' energy: -28.940 flat angles C4'-P-C4' energy: -29.412 flat angles P-C4'-P energy: -21.044 tors. eta vs tors. theta energy: -50.363 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: 4 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -571.889174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.889174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.979557 (E_RNA) where: Base-Base interactions energy: -431.110 where: short stacking energy: -164.016 Base-Backbone interact. energy: -0.225 local terms energy: -140.644108 where: bonds (distance) C4'-P energy: -25.775 bonds (distance) P-C4' energy: -27.141 flat angles C4'-P-C4' energy: -27.265 flat angles P-C4'-P energy: -18.068 tors. eta vs tors. theta energy: -42.393 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: 3 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -578.242721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.242721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.369998 (E_RNA) where: Base-Base interactions energy: -433.498 where: short stacking energy: -167.987 Base-Backbone interact. energy: -0.645 local terms energy: -144.226260 where: bonds (distance) C4'-P energy: -19.919 bonds (distance) P-C4' energy: -23.026 flat angles C4'-P-C4' energy: -25.437 flat angles P-C4'-P energy: -25.630 tors. eta vs tors. theta energy: -50.214 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: 7 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -523.242440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.242440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.660867 (E_RNA) where: Base-Base interactions energy: -391.639 where: short stacking energy: -146.387 Base-Backbone interact. energy: 0.118 local terms energy: -134.139917 where: bonds (distance) C4'-P energy: -24.603 bonds (distance) P-C4' energy: -19.701 flat angles C4'-P-C4' energy: -30.233 flat angles P-C4'-P energy: -21.218 tors. eta vs tors. theta energy: -38.385 Dist. restrs. and SS energy: 2.418 (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: 1 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -501.732689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.732689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.002185 (E_RNA) where: Base-Base interactions energy: -368.487 where: short stacking energy: -132.528 Base-Backbone interact. energy: 1.304 local terms energy: -139.786121 where: bonds (distance) C4'-P energy: -28.011 bonds (distance) P-C4' energy: -27.294 flat angles C4'-P-C4' energy: -24.438 flat angles P-C4'-P energy: -21.193 tors. eta vs tors. theta energy: -38.851 Dist. restrs. and SS energy: 3.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.967 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -529.212986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.212986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.855159 (E_RNA) where: Base-Base interactions energy: -394.085 where: short stacking energy: -141.711 Base-Backbone interact. energy: -0.056 local terms energy: -135.714628 where: bonds (distance) C4'-P energy: -19.752 bonds (distance) P-C4' energy: -24.663 flat angles C4'-P-C4' energy: -28.885 flat angles P-C4'-P energy: -22.119 tors. eta vs tors. theta energy: -40.296 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: 9 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -489.862593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.862593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.273790 (E_RNA) where: Base-Base interactions energy: -361.544 where: short stacking energy: -124.436 Base-Backbone interact. energy: 3.058 local terms energy: -134.787161 where: bonds (distance) C4'-P energy: -24.761 bonds (distance) P-C4' energy: -28.264 flat angles C4'-P-C4' energy: -26.203 flat angles P-C4'-P energy: -15.614 tors. eta vs tors. theta energy: -39.945 Dist. restrs. and SS energy: 3.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -397.508089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.508089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.768429 (E_RNA) where: Base-Base interactions energy: -277.516 where: short stacking energy: -102.010 Base-Backbone interact. energy: 2.238 local terms energy: -128.489887 where: bonds (distance) C4'-P energy: -21.657 bonds (distance) P-C4' energy: -33.207 flat angles C4'-P-C4' energy: -28.574 flat angles P-C4'-P energy: -16.083 tors. eta vs tors. theta energy: -28.970 Dist. restrs. and SS energy: 6.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -610.457268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.457268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.708792 (E_RNA) where: Base-Base interactions energy: -446.464 where: short stacking energy: -173.820 Base-Backbone interact. energy: -0.001 local terms energy: -164.243529 where: bonds (distance) C4'-P energy: -27.540 bonds (distance) P-C4' energy: -31.065 flat angles C4'-P-C4' energy: -30.252 flat angles P-C4'-P energy: -23.588 tors. eta vs tors. theta energy: -51.799 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -600.429002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.429002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.730861 (E_RNA) where: Base-Base interactions energy: -445.155 where: short stacking energy: -174.109 Base-Backbone interact. energy: -0.003 local terms energy: -155.572482 where: bonds (distance) C4'-P energy: -28.131 bonds (distance) P-C4' energy: -19.898 flat angles C4'-P-C4' energy: -32.186 flat angles P-C4'-P energy: -24.092 tors. eta vs tors. theta energy: -51.265 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -597.884775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.884775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.368295 (E_RNA) where: Base-Base interactions energy: -435.136 where: short stacking energy: -170.583 Base-Backbone interact. energy: -0.002 local terms energy: -163.230118 where: bonds (distance) C4'-P energy: -25.542 bonds (distance) P-C4' energy: -28.584 flat angles C4'-P-C4' energy: -35.878 flat angles P-C4'-P energy: -24.182 tors. eta vs tors. theta energy: -49.045 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -587.096994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.096994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.500704 (E_RNA) where: Base-Base interactions energy: -435.203 where: short stacking energy: -168.355 Base-Backbone interact. energy: -0.009 local terms energy: -152.911330 where: bonds (distance) C4'-P energy: -17.963 bonds (distance) P-C4' energy: -26.529 flat angles C4'-P-C4' energy: -34.373 flat angles P-C4'-P energy: -24.359 tors. eta vs tors. theta energy: -49.688 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.623 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -573.301098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.301098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.315783 (E_RNA) where: Base-Base interactions energy: -421.315 where: short stacking energy: -160.389 Base-Backbone interact. energy: -0.941 local terms energy: -151.097638 where: bonds (distance) C4'-P energy: -24.927 bonds (distance) P-C4' energy: -25.342 flat angles C4'-P-C4' energy: -31.691 flat angles P-C4'-P energy: -24.505 tors. eta vs tors. theta energy: -44.634 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -517.134472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.134472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.492409 (E_RNA) where: Base-Base interactions energy: -380.437 where: short stacking energy: -139.228 Base-Backbone interact. energy: 3.054 local terms energy: -140.109359 where: bonds (distance) C4'-P energy: -20.286 bonds (distance) P-C4' energy: -26.648 flat angles C4'-P-C4' energy: -29.755 flat angles P-C4'-P energy: -22.523 tors. eta vs tors. theta energy: -40.897 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: 7 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -525.950936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.950936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.129002 (E_RNA) where: Base-Base interactions energy: -377.505 where: short stacking energy: -133.881 Base-Backbone interact. energy: 1.206 local terms energy: -149.830782 where: bonds (distance) C4'-P energy: -33.129 bonds (distance) P-C4' energy: -25.449 flat angles C4'-P-C4' energy: -32.379 flat angles P-C4'-P energy: -17.323 tors. eta vs tors. theta energy: -41.551 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: 8, replica: 9 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -510.188198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.188198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.083624 (E_RNA) where: Base-Base interactions energy: -368.091 where: short stacking energy: -137.730 Base-Backbone interact. energy: -0.152 local terms energy: -142.840748 where: bonds (distance) C4'-P energy: -22.078 bonds (distance) P-C4' energy: -25.743 flat angles C4'-P-C4' energy: -31.600 flat angles P-C4'-P energy: -22.845 tors. eta vs tors. theta energy: -40.575 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: 69 Temperature: 1.300000 Total energy: -517.823595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.823595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.723454 (E_RNA) where: Base-Base interactions energy: -381.890 where: short stacking energy: -140.549 Base-Backbone interact. energy: 4.508 local terms energy: -141.340876 where: bonds (distance) C4'-P energy: -29.109 bonds (distance) P-C4' energy: -21.753 flat angles C4'-P-C4' energy: -27.471 flat angles P-C4'-P energy: -24.276 tors. eta vs tors. theta energy: -38.732 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -404.205916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.205916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.447423 (E_RNA) where: Base-Base interactions energy: -304.168 where: short stacking energy: -113.667 Base-Backbone interact. energy: -0.507 local terms energy: -105.772930 where: bonds (distance) C4'-P energy: -24.715 bonds (distance) P-C4' energy: -21.159 flat angles C4'-P-C4' energy: -21.433 flat angles P-C4'-P energy: -10.636 tors. eta vs tors. theta energy: -27.829 Dist. restrs. and SS energy: 6.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -615.516379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.516379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.767870 (E_RNA) where: Base-Base interactions energy: -446.159 where: short stacking energy: -175.545 Base-Backbone interact. energy: -0.002 local terms energy: -169.606244 where: bonds (distance) C4'-P energy: -27.116 bonds (distance) P-C4' energy: -30.111 flat angles C4'-P-C4' energy: -34.317 flat angles P-C4'-P energy: -26.075 tors. eta vs tors. theta energy: -51.987 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -600.853682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.853682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.159002 (E_RNA) where: Base-Base interactions energy: -447.531 where: short stacking energy: -171.444 Base-Backbone interact. energy: -0.001 local terms energy: -153.627883 where: bonds (distance) C4'-P energy: -23.105 bonds (distance) P-C4' energy: -27.948 flat angles C4'-P-C4' energy: -31.412 flat angles P-C4'-P energy: -24.052 tors. eta vs tors. theta energy: -47.111 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -588.317544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.317544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.885796 (E_RNA) where: Base-Base interactions energy: -430.059 where: short stacking energy: -165.285 Base-Backbone interact. energy: -0.019 local terms energy: -158.961687 where: bonds (distance) C4'-P energy: -30.681 bonds (distance) P-C4' energy: -23.359 flat angles C4'-P-C4' energy: -32.452 flat angles P-C4'-P energy: -24.062 tors. eta vs tors. theta energy: -48.407 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -588.064316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.064316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.315305 (E_RNA) where: Base-Base interactions energy: -432.055 where: short stacking energy: -167.220 Base-Backbone interact. energy: -0.042 local terms energy: -156.218782 where: bonds (distance) C4'-P energy: -23.788 bonds (distance) P-C4' energy: -29.222 flat angles C4'-P-C4' energy: -29.092 flat angles P-C4'-P energy: -24.984 tors. eta vs tors. theta energy: -49.133 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: 4 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -566.690336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.690336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.998018 (E_RNA) where: Base-Base interactions energy: -416.222 where: short stacking energy: -158.907 Base-Backbone interact. energy: -0.472 local terms energy: -150.304667 where: bonds (distance) C4'-P energy: -27.605 bonds (distance) P-C4' energy: -21.817 flat angles C4'-P-C4' energy: -31.913 flat angles P-C4'-P energy: -25.373 tors. eta vs tors. theta energy: -43.596 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -540.632110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.632110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.068405 (E_RNA) where: Base-Base interactions energy: -401.910 where: short stacking energy: -147.214 Base-Backbone interact. energy: 0.196 local terms energy: -139.354000 where: bonds (distance) C4'-P energy: -23.282 bonds (distance) P-C4' energy: -24.192 flat angles C4'-P-C4' energy: -33.895 flat angles P-C4'-P energy: -19.716 tors. eta vs tors. theta energy: -38.269 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -533.571268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.571268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.804830 (E_RNA) where: Base-Base interactions energy: -401.367 where: short stacking energy: -144.543 Base-Backbone interact. energy: 0.643 local terms energy: -133.080878 where: bonds (distance) C4'-P energy: -26.123 bonds (distance) P-C4' energy: -18.244 flat angles C4'-P-C4' energy: -31.429 flat angles P-C4'-P energy: -17.916 tors. eta vs tors. theta energy: -39.369 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -521.853725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.853725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.832591 (E_RNA) where: Base-Base interactions energy: -377.265 where: short stacking energy: -143.598 Base-Backbone interact. energy: -0.645 local terms energy: -144.922912 where: bonds (distance) C4'-P energy: -30.942 bonds (distance) P-C4' energy: -23.818 flat angles C4'-P-C4' energy: -25.636 flat angles P-C4'-P energy: -23.955 tors. eta vs tors. theta energy: -40.573 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: 2 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -505.567259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.567259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.883644 (E_RNA) where: Base-Base interactions energy: -381.971 where: short stacking energy: -143.713 Base-Backbone interact. energy: 0.726 local terms energy: -124.639144 where: bonds (distance) C4'-P energy: -18.257 bonds (distance) P-C4' energy: -22.541 flat angles C4'-P-C4' energy: -31.018 flat angles P-C4'-P energy: -10.066 tors. eta vs tors. theta energy: -42.757 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -411.272989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.272989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.095513 (E_RNA) where: Base-Base interactions energy: -311.760 where: short stacking energy: -113.391 Base-Backbone interact. energy: 5.945 local terms energy: -113.280598 where: bonds (distance) C4'-P energy: -20.686 bonds (distance) P-C4' energy: -16.920 flat angles C4'-P-C4' energy: -25.738 flat angles P-C4'-P energy: -20.194 tors. eta vs tors. theta energy: -29.743 Dist. restrs. and SS energy: 7.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -605.045870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.045870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.232237 (E_RNA) where: Base-Base interactions energy: -449.455 where: short stacking energy: -172.697 Base-Backbone interact. energy: -0.001 local terms energy: -155.776166 where: bonds (distance) C4'-P energy: -19.841 bonds (distance) P-C4' energy: -28.966 flat angles C4'-P-C4' energy: -30.254 flat angles P-C4'-P energy: -25.285 tors. eta vs tors. theta energy: -51.430 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: 10 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -603.953973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.953973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.173286 (E_RNA) where: Base-Base interactions energy: -445.560 where: short stacking energy: -170.820 Base-Backbone interact. energy: -0.041 local terms energy: -158.981609 where: bonds (distance) C4'-P energy: -29.380 bonds (distance) P-C4' energy: -24.845 flat angles C4'-P-C4' energy: -31.434 flat angles P-C4'-P energy: -22.939 tors. eta vs tors. theta energy: -50.383 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.409 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -592.070817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.070817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.357045 (E_RNA) where: Base-Base interactions energy: -434.188 where: short stacking energy: -169.295 Base-Backbone interact. energy: -0.037 local terms energy: -161.254332 where: bonds (distance) C4'-P energy: -26.284 bonds (distance) P-C4' energy: -29.569 flat angles C4'-P-C4' energy: -32.249 flat angles P-C4'-P energy: -23.272 tors. eta vs tors. theta energy: -49.881 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.122 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -587.907043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.907043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.184699 (E_RNA) where: Base-Base interactions energy: -426.073 where: short stacking energy: -162.114 Base-Backbone interact. energy: -0.000 local terms energy: -162.111654 where: bonds (distance) C4'-P energy: -27.456 bonds (distance) P-C4' energy: -30.157 flat angles C4'-P-C4' energy: -31.556 flat angles P-C4'-P energy: -24.236 tors. eta vs tors. theta energy: -48.706 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: 71 Temperature: 1.100000 Total energy: -555.912865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.912865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.657896 (E_RNA) where: Base-Base interactions energy: -408.087 where: short stacking energy: -155.624 Base-Backbone interact. energy: -0.133 local terms energy: -149.076489 where: bonds (distance) C4'-P energy: -28.686 bonds (distance) P-C4' energy: -26.621 flat angles C4'-P-C4' energy: -27.486 flat angles P-C4'-P energy: -21.033 tors. eta vs tors. theta energy: -45.250 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.639 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -535.589568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.589568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.046423 (E_RNA) where: Base-Base interactions energy: -394.566 where: short stacking energy: -147.280 Base-Backbone interact. energy: -0.195 local terms energy: -141.285480 where: bonds (distance) C4'-P energy: -27.451 bonds (distance) P-C4' energy: -32.826 flat angles C4'-P-C4' energy: -26.271 flat angles P-C4'-P energy: -14.321 tors. eta vs tors. theta energy: -40.417 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: 7, replica: 7 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -509.888178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.888178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.592416 (E_RNA) where: Base-Base interactions energy: -383.945 where: short stacking energy: -133.967 Base-Backbone interact. energy: -0.061 local terms energy: -126.586605 where: bonds (distance) C4'-P energy: -19.926 bonds (distance) P-C4' energy: -20.274 flat angles C4'-P-C4' energy: -28.969 flat angles P-C4'-P energy: -20.574 tors. eta vs tors. theta energy: -36.844 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: 8, replica: 2 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -513.960149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.960149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.256674 (E_RNA) where: Base-Base interactions energy: -384.060 where: short stacking energy: -150.516 Base-Backbone interact. energy: -0.991 local terms energy: -133.206220 where: bonds (distance) C4'-P energy: -15.374 bonds (distance) P-C4' energy: -25.399 flat angles C4'-P-C4' energy: -28.359 flat angles P-C4'-P energy: -21.137 tors. eta vs tors. theta energy: -42.937 Dist. restrs. and SS energy: 4.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -504.002029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.002029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.841732 (E_RNA) where: Base-Base interactions energy: -373.016 where: short stacking energy: -136.521 Base-Backbone interact. energy: -0.019 local terms energy: -131.806290 where: bonds (distance) C4'-P energy: -17.486 bonds (distance) P-C4' energy: -25.877 flat angles C4'-P-C4' energy: -26.225 flat angles P-C4'-P energy: -24.894 tors. eta vs tors. theta energy: -37.325 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -400.459248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.459248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.067086 (E_RNA) where: Base-Base interactions energy: -295.048 where: short stacking energy: -119.647 Base-Backbone interact. energy: 0.069 local terms energy: -117.088582 where: bonds (distance) C4'-P energy: -20.940 bonds (distance) P-C4' energy: -16.663 flat angles C4'-P-C4' energy: -25.828 flat angles P-C4'-P energy: -20.824 tors. eta vs tors. theta energy: -32.832 Dist. restrs. and SS energy: 11.608 (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: 10 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -605.920151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.920151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.234999 (E_RNA) where: Base-Base interactions energy: -449.308 where: short stacking energy: -175.544 Base-Backbone interact. energy: -0.046 local terms energy: -157.844839 where: bonds (distance) C4'-P energy: -28.482 bonds (distance) P-C4' energy: -28.921 flat angles C4'-P-C4' energy: -28.612 flat angles P-C4'-P energy: -22.537 tors. eta vs tors. theta energy: -49.293 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.964 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -599.391316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.391316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.546161 (E_RNA) where: Base-Base interactions energy: -440.891 where: short stacking energy: -169.206 Base-Backbone interact. energy: -0.001 local terms energy: -158.653203 where: bonds (distance) C4'-P energy: -23.869 bonds (distance) P-C4' energy: -25.782 flat angles C4'-P-C4' energy: -32.697 flat angles P-C4'-P energy: -26.074 tors. eta vs tors. theta energy: -50.230 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: 6 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -598.945698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.945698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.416077 (E_RNA) where: Base-Base interactions energy: -434.156 where: short stacking energy: -166.203 Base-Backbone interact. energy: -0.004 local terms energy: -165.255940 where: bonds (distance) C4'-P energy: -28.830 bonds (distance) P-C4' energy: -33.955 flat angles C4'-P-C4' energy: -34.189 flat angles P-C4'-P energy: -20.918 tors. eta vs tors. theta energy: -47.364 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: 3 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -577.382499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.382499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.609896 (E_RNA) where: Base-Base interactions energy: -428.922 where: short stacking energy: -162.761 Base-Backbone interact. energy: 1.804 local terms energy: -153.713299 where: bonds (distance) C4'-P energy: -21.461 bonds (distance) P-C4' energy: -27.309 flat angles C4'-P-C4' energy: -29.626 flat angles P-C4'-P energy: -25.070 tors. eta vs tors. theta energy: -50.248 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.222 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -554.363961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.363961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.935135 (E_RNA) where: Base-Base interactions energy: -406.315 where: short stacking energy: -158.224 Base-Backbone interact. energy: -0.122 local terms energy: -149.215644 where: bonds (distance) C4'-P energy: -31.742 bonds (distance) P-C4' energy: -27.762 flat angles C4'-P-C4' energy: -30.524 flat angles P-C4'-P energy: -17.911 tors. eta vs tors. theta energy: -41.277 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.718 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -558.686305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.686305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.361926 (E_RNA) where: Base-Base interactions energy: -413.465 where: short stacking energy: -160.513 Base-Backbone interact. energy: -0.222 local terms energy: -145.674972 where: bonds (distance) C4'-P energy: -21.072 bonds (distance) P-C4' energy: -24.092 flat angles C4'-P-C4' energy: -33.334 flat angles P-C4'-P energy: -21.346 tors. eta vs tors. theta energy: -45.832 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -525.005363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.005363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.695947 (E_RNA) where: Base-Base interactions energy: -380.269 where: short stacking energy: -141.473 Base-Backbone interact. energy: -0.934 local terms energy: -144.493556 where: bonds (distance) C4'-P energy: -26.939 bonds (distance) P-C4' energy: -27.463 flat angles C4'-P-C4' energy: -32.883 flat angles P-C4'-P energy: -15.843 tors. eta vs tors. theta energy: -41.365 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -519.344605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.344605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.857207 (E_RNA) where: Base-Base interactions energy: -401.581 where: short stacking energy: -148.187 Base-Backbone interact. energy: 2.919 local terms energy: -121.195598 where: bonds (distance) C4'-P energy: -10.035 bonds (distance) P-C4' energy: -23.277 flat angles C4'-P-C4' energy: -28.807 flat angles P-C4'-P energy: -17.964 tors. eta vs tors. theta energy: -41.113 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -408.834343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.834343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.286280 (E_RNA) where: Base-Base interactions energy: -300.317 where: short stacking energy: -113.344 Base-Backbone interact. energy: 0.431 local terms energy: -118.399381 where: bonds (distance) C4'-P energy: -19.081 bonds (distance) P-C4' energy: -24.159 flat angles C4'-P-C4' energy: -27.544 flat angles P-C4'-P energy: -18.164 tors. eta vs tors. theta energy: -29.450 Dist. restrs. and SS energy: 9.452 (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: 72 Temperature: 1.350000 Total energy: -447.143754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.143754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.777304 (E_RNA) where: Base-Base interactions energy: -326.618 where: short stacking energy: -121.005 Base-Backbone interact. energy: -0.395 local terms energy: -123.764419 where: bonds (distance) C4'-P energy: -16.919 bonds (distance) P-C4' energy: -26.048 flat angles C4'-P-C4' energy: -31.853 flat angles P-C4'-P energy: -18.911 tors. eta vs tors. theta energy: -30.034 Dist. restrs. and SS energy: 3.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -610.879704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.879704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.906943 (E_RNA) where: Base-Base interactions energy: -443.073 where: short stacking energy: -172.537 Base-Backbone interact. energy: -0.698 local terms energy: -171.328955 where: bonds (distance) C4'-P energy: -30.529 bonds (distance) P-C4' energy: -27.021 flat angles C4'-P-C4' energy: -33.302 flat angles P-C4'-P energy: -27.386 tors. eta vs tors. theta energy: -53.091 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.194 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -609.041684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.041684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.232542 (E_RNA) where: Base-Base interactions energy: -447.614 where: short stacking energy: -172.743 Base-Backbone interact. energy: -0.001 local terms energy: -161.618220 where: bonds (distance) C4'-P energy: -28.914 bonds (distance) P-C4' energy: -25.881 flat angles C4'-P-C4' energy: -32.095 flat angles P-C4'-P energy: -25.845 tors. eta vs tors. theta energy: -48.883 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -597.750130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.750130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.802940 (E_RNA) where: Base-Base interactions energy: -437.001 where: short stacking energy: -171.124 Base-Backbone interact. energy: -0.001 local terms energy: -160.800822 where: bonds (distance) C4'-P energy: -27.207 bonds (distance) P-C4' energy: -27.698 flat angles C4'-P-C4' energy: -32.662 flat angles P-C4'-P energy: -22.932 tors. eta vs tors. theta energy: -50.302 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -587.431580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.431580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.442475 (E_RNA) where: Base-Base interactions energy: -425.584 where: short stacking energy: -161.858 Base-Backbone interact. energy: 1.881 local terms energy: -163.738718 where: bonds (distance) C4'-P energy: -31.155 bonds (distance) P-C4' energy: -24.528 flat angles C4'-P-C4' energy: -33.072 flat angles P-C4'-P energy: -25.997 tors. eta vs tors. theta energy: -48.986 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -551.815047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.815047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.021677 (E_RNA) where: Base-Base interactions energy: -407.962 where: short stacking energy: -153.106 Base-Backbone interact. energy: 0.407 local terms energy: -144.917809 where: bonds (distance) C4'-P energy: -26.616 bonds (distance) P-C4' energy: -28.445 flat angles C4'-P-C4' energy: -31.907 flat angles P-C4'-P energy: -14.839 tors. eta vs tors. theta energy: -43.111 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.450 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -532.293264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.293264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.907446 (E_RNA) where: Base-Base interactions energy: -399.816 where: short stacking energy: -150.606 Base-Backbone interact. energy: -0.592 local terms energy: -132.499857 where: bonds (distance) C4'-P energy: -15.053 bonds (distance) P-C4' energy: -25.245 flat angles C4'-P-C4' energy: -31.506 flat angles P-C4'-P energy: -23.664 tors. eta vs tors. theta energy: -37.032 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: 7, replica: 4 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -547.835552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.835552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.087834 (E_RNA) where: Base-Base interactions energy: -411.470 where: short stacking energy: -153.763 Base-Backbone interact. energy: -0.205 local terms energy: -136.413046 where: bonds (distance) C4'-P energy: -25.300 bonds (distance) P-C4' energy: -27.973 flat angles C4'-P-C4' energy: -22.386 flat angles P-C4'-P energy: -16.637 tors. eta vs tors. theta energy: -44.116 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -530.894295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.894295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.570579 (E_RNA) where: Base-Base interactions energy: -388.202 where: short stacking energy: -142.364 Base-Backbone interact. energy: 2.204 local terms energy: -145.572445 where: bonds (distance) C4'-P energy: -28.445 bonds (distance) P-C4' energy: -25.306 flat angles C4'-P-C4' energy: -32.554 flat angles P-C4'-P energy: -19.595 tors. eta vs tors. theta energy: -39.673 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -417.717771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.717771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.815258 (E_RNA) where: Base-Base interactions energy: -329.074 where: short stacking energy: -117.459 Base-Backbone interact. energy: 3.996 local terms energy: -99.737452 where: bonds (distance) C4'-P energy: -18.626 bonds (distance) P-C4' energy: -19.475 flat angles C4'-P-C4' energy: -28.124 flat angles P-C4'-P energy: -5.034 tors. eta vs tors. theta energy: -28.478 Dist. restrs. and SS energy: 7.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -498.048012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.048012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.657379 (E_RNA) where: Base-Base interactions energy: -374.960 where: short stacking energy: -142.689 Base-Backbone interact. energy: 2.167 local terms energy: -128.864631 where: bonds (distance) C4'-P energy: -15.554 bonds (distance) P-C4' energy: -25.301 flat angles C4'-P-C4' energy: -27.529 flat angles P-C4'-P energy: -22.787 tors. eta vs tors. theta energy: -37.694 Dist. restrs. and SS energy: 3.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -607.643980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.643980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.861585 (E_RNA) where: Base-Base interactions energy: -455.417 where: short stacking energy: -178.096 Base-Backbone interact. energy: -0.000 local terms energy: -158.575323 where: bonds (distance) C4'-P energy: -27.712 bonds (distance) P-C4' energy: -28.622 flat angles C4'-P-C4' energy: -31.708 flat angles P-C4'-P energy: -18.067 tors. eta vs tors. theta energy: -52.467 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.131 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -598.087411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.087411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.297203 (E_RNA) where: Base-Base interactions energy: -431.959 where: short stacking energy: -167.836 Base-Backbone interact. energy: -0.001 local terms energy: -166.336541 where: bonds (distance) C4'-P energy: -29.447 bonds (distance) P-C4' energy: -29.532 flat angles C4'-P-C4' energy: -34.458 flat angles P-C4'-P energy: -20.865 tors. eta vs tors. theta energy: -52.035 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: 3 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -591.534501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.534501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.751941 (E_RNA) where: Base-Base interactions energy: -438.648 where: short stacking energy: -169.312 Base-Backbone interact. energy: -0.033 local terms energy: -153.070911 where: bonds (distance) C4'-P energy: -21.150 bonds (distance) P-C4' energy: -23.372 flat angles C4'-P-C4' energy: -33.526 flat angles P-C4'-P energy: -23.467 tors. eta vs tors. theta energy: -51.556 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: 5 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -597.430004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.430004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.919926 (E_RNA) where: Base-Base interactions energy: -436.749 where: short stacking energy: -169.103 Base-Backbone interact. energy: -0.238 local terms energy: -160.932987 where: bonds (distance) C4'-P energy: -27.308 bonds (distance) P-C4' energy: -25.730 flat angles C4'-P-C4' energy: -31.932 flat angles P-C4'-P energy: -27.605 tors. eta vs tors. theta energy: -48.357 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: 5, replica: 1 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -565.629346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.629346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.074825 (E_RNA) where: Base-Base interactions energy: -413.538 where: short stacking energy: -154.404 Base-Backbone interact. energy: -0.105 local terms energy: -152.431867 where: bonds (distance) C4'-P energy: -30.490 bonds (distance) P-C4' energy: -26.906 flat angles C4'-P-C4' energy: -33.814 flat angles P-C4'-P energy: -18.476 tors. eta vs tors. theta energy: -42.745 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -526.914133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.914133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.415118 (E_RNA) where: Base-Base interactions energy: -400.222 where: short stacking energy: -141.947 Base-Backbone interact. energy: 0.855 local terms energy: -128.048586 where: bonds (distance) C4'-P energy: -15.403 bonds (distance) P-C4' energy: -22.597 flat angles C4'-P-C4' energy: -30.724 flat angles P-C4'-P energy: -21.949 tors. eta vs tors. theta energy: -37.376 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: 7, replica: 4 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -549.367441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.367441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.685804 (E_RNA) where: Base-Base interactions energy: -411.012 where: short stacking energy: -156.745 Base-Backbone interact. energy: -0.866 local terms energy: -137.807362 where: bonds (distance) C4'-P energy: -26.641 bonds (distance) P-C4' energy: -14.899 flat angles C4'-P-C4' energy: -28.206 flat angles P-C4'-P energy: -23.481 tors. eta vs tors. theta energy: -44.581 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -513.534777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.534777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.974298 (E_RNA) where: Base-Base interactions energy: -394.707 where: short stacking energy: -141.065 Base-Backbone interact. energy: 10.571 local terms energy: -129.837819 where: bonds (distance) C4'-P energy: -14.204 bonds (distance) P-C4' energy: -25.141 flat angles C4'-P-C4' energy: -29.240 flat angles P-C4'-P energy: -22.225 tors. eta vs tors. theta energy: -39.027 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -477.321809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.321809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.989483 (E_RNA) where: Base-Base interactions energy: -356.016 where: short stacking energy: -132.141 Base-Backbone interact. energy: 0.880 local terms energy: -124.853983 where: bonds (distance) C4'-P energy: -17.152 bonds (distance) P-C4' energy: -22.964 flat angles C4'-P-C4' energy: -29.302 flat angles P-C4'-P energy: -21.486 tors. eta vs tors. theta energy: -33.951 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: 10, replica: 8 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -435.132455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.132455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.202798 (E_RNA) where: Base-Base interactions energy: -323.030 where: short stacking energy: -118.253 Base-Backbone interact. energy: 0.152 local terms energy: -116.325152 where: bonds (distance) C4'-P energy: -18.530 bonds (distance) P-C4' energy: -24.481 flat angles C4'-P-C4' energy: -24.803 flat angles P-C4'-P energy: -20.807 tors. eta vs tors. theta energy: -27.704 Dist. restrs. and SS energy: 4.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -603.562672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.562672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.708988 (E_RNA) where: Base-Base interactions energy: -436.303 where: short stacking energy: -167.258 Base-Backbone interact. energy: -0.011 local terms energy: -168.949712 where: bonds (distance) C4'-P energy: -30.764 bonds (distance) P-C4' energy: -28.350 flat angles C4'-P-C4' energy: -34.058 flat angles P-C4'-P energy: -25.462 tors. eta vs tors. theta energy: -50.316 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.554 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -599.349089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.349089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.498486 (E_RNA) where: Base-Base interactions energy: -436.721 where: short stacking energy: -170.398 Base-Backbone interact. energy: -0.028 local terms energy: -163.275354 where: bonds (distance) C4'-P energy: -29.037 bonds (distance) P-C4' energy: -28.753 flat angles C4'-P-C4' energy: -30.764 flat angles P-C4'-P energy: -24.201 tors. eta vs tors. theta energy: -50.520 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.526 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -589.967352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.967352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.097336 (E_RNA) where: Base-Base interactions energy: -437.287 where: short stacking energy: -165.302 Base-Backbone interact. energy: -0.015 local terms energy: -152.819737 where: bonds (distance) C4'-P energy: -27.258 bonds (distance) P-C4' energy: -20.361 flat angles C4'-P-C4' energy: -32.794 flat angles P-C4'-P energy: -22.456 tors. eta vs tors. theta energy: -49.951 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -578.182382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.182382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.390785 (E_RNA) where: Base-Base interactions energy: -427.745 where: short stacking energy: -164.816 Base-Backbone interact. energy: -0.004 local terms energy: -150.641387 where: bonds (distance) C4'-P energy: -29.742 bonds (distance) P-C4' energy: -22.756 flat angles C4'-P-C4' energy: -28.110 flat angles P-C4'-P energy: -22.304 tors. eta vs tors. theta energy: -47.729 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: 1 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -553.007112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.007112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.256760 (E_RNA) where: Base-Base interactions energy: -412.655 where: short stacking energy: -154.510 Base-Backbone interact. energy: 0.219 local terms energy: -141.625035 where: bonds (distance) C4'-P energy: -26.543 bonds (distance) P-C4' energy: -24.283 flat angles C4'-P-C4' energy: -30.255 flat angles P-C4'-P energy: -20.338 tors. eta vs tors. theta energy: -40.205 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.803 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -557.943575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.943575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.215237 (E_RNA) where: Base-Base interactions energy: -420.994 where: short stacking energy: -159.006 Base-Backbone interact. energy: -1.062 local terms energy: -138.353812 where: bonds (distance) C4'-P energy: -16.580 bonds (distance) P-C4' energy: -20.032 flat angles C4'-P-C4' energy: -33.459 flat angles P-C4'-P energy: -19.423 tors. eta vs tors. theta energy: -48.860 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.194 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -526.436244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.436244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.108306 (E_RNA) where: Base-Base interactions energy: -387.436 where: short stacking energy: -141.062 Base-Backbone interact. energy: -0.751 local terms energy: -138.921062 where: bonds (distance) C4'-P energy: -18.765 bonds (distance) P-C4' energy: -34.362 flat angles C4'-P-C4' energy: -26.422 flat angles P-C4'-P energy: -19.310 tors. eta vs tors. theta energy: -40.062 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: 9 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -474.243742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.243742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.889973 (E_RNA) where: Base-Base interactions energy: -351.454 where: short stacking energy: -131.122 Base-Backbone interact. energy: -0.890 local terms energy: -124.546511 where: bonds (distance) C4'-P energy: -20.695 bonds (distance) P-C4' energy: -25.432 flat angles C4'-P-C4' energy: -25.233 flat angles P-C4'-P energy: -16.626 tors. eta vs tors. theta energy: -36.561 Dist. restrs. and SS energy: 2.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -505.722060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.722060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.670970 (E_RNA) where: Base-Base interactions energy: -374.094 where: short stacking energy: -141.323 Base-Backbone interact. energy: 2.577 local terms energy: -137.153794 where: bonds (distance) C4'-P energy: -22.836 bonds (distance) P-C4' energy: -27.160 flat angles C4'-P-C4' energy: -28.660 flat angles P-C4'-P energy: -21.025 tors. eta vs tors. theta energy: -37.474 Dist. restrs. and SS energy: 2.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -403.176686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.176686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.134569 (E_RNA) where: Base-Base interactions energy: -300.744 where: short stacking energy: -110.709 Base-Backbone interact. energy: 1.013 local terms energy: -112.403524 where: bonds (distance) C4'-P energy: -21.256 bonds (distance) P-C4' energy: -17.576 flat angles C4'-P-C4' energy: -24.366 flat angles P-C4'-P energy: -18.693 tors. eta vs tors. theta energy: -30.513 Dist. restrs. and SS energy: 8.958 (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: 6 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -606.376192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.376192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.423188 (E_RNA) where: Base-Base interactions energy: -444.734 where: short stacking energy: -172.852 Base-Backbone interact. energy: -0.126 local terms energy: -161.563118 where: bonds (distance) C4'-P energy: -30.472 bonds (distance) P-C4' energy: -28.331 flat angles C4'-P-C4' energy: -31.308 flat angles P-C4'-P energy: -23.101 tors. eta vs tors. theta energy: -48.351 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: 10 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -596.346133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.346133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.576973 (E_RNA) where: Base-Base interactions energy: -445.199 where: short stacking energy: -172.799 Base-Backbone interact. energy: -0.005 local terms energy: -153.766336 where: bonds (distance) C4'-P energy: -25.695 bonds (distance) P-C4' energy: -25.607 flat angles C4'-P-C4' energy: -30.819 flat angles P-C4'-P energy: -24.085 tors. eta vs tors. theta energy: -47.560 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.393 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -590.354175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.354175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.433021 (E_RNA) where: Base-Base interactions energy: -432.408 where: short stacking energy: -163.835 Base-Backbone interact. energy: -0.020 local terms energy: -158.004535 where: bonds (distance) C4'-P energy: -21.957 bonds (distance) P-C4' energy: -29.524 flat angles C4'-P-C4' energy: -33.201 flat angles P-C4'-P energy: -23.355 tors. eta vs tors. theta energy: -49.968 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: 3 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -591.670471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.670471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.850373 (E_RNA) where: Base-Base interactions energy: -427.949 where: short stacking energy: -160.211 Base-Backbone interact. energy: -0.216 local terms energy: -163.685154 where: bonds (distance) C4'-P energy: -30.852 bonds (distance) P-C4' energy: -30.158 flat angles C4'-P-C4' energy: -28.500 flat angles P-C4'-P energy: -24.050 tors. eta vs tors. theta energy: -50.126 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: 76 Temperature: 1.100000 Total energy: -568.317951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.317951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.484283 (E_RNA) where: Base-Base interactions energy: -416.874 where: short stacking energy: -153.857 Base-Backbone interact. energy: -0.777 local terms energy: -150.833229 where: bonds (distance) C4'-P energy: -23.965 bonds (distance) P-C4' energy: -26.896 flat angles C4'-P-C4' energy: -31.995 flat angles P-C4'-P energy: -19.523 tors. eta vs tors. theta energy: -48.453 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: 1 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -554.727993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.727993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.454775 (E_RNA) where: Base-Base interactions energy: -417.386 where: short stacking energy: -153.120 Base-Backbone interact. energy: -0.266 local terms energy: -138.302725 where: bonds (distance) C4'-P energy: -25.780 bonds (distance) P-C4' energy: -20.261 flat angles C4'-P-C4' energy: -29.325 flat angles P-C4'-P energy: -19.722 tors. eta vs tors. theta energy: -43.214 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.499 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -517.105680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.105680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.470721 (E_RNA) where: Base-Base interactions energy: -380.171 where: short stacking energy: -134.633 Base-Backbone interact. energy: -0.663 local terms energy: -136.636071 where: bonds (distance) C4'-P energy: -24.285 bonds (distance) P-C4' energy: -23.063 flat angles C4'-P-C4' energy: -28.780 flat angles P-C4'-P energy: -21.577 tors. eta vs tors. theta energy: -38.930 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -490.781178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.781178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.155681 (E_RNA) where: Base-Base interactions energy: -364.449 where: short stacking energy: -134.810 Base-Backbone interact. energy: -0.316 local terms energy: -129.391514 where: bonds (distance) C4'-P energy: -25.184 bonds (distance) P-C4' energy: -24.260 flat angles C4'-P-C4' energy: -26.857 flat angles P-C4'-P energy: -17.722 tors. eta vs tors. theta energy: -35.368 Dist. restrs. and SS energy: 3.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -489.940117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.940117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.770204 (E_RNA) where: Base-Base interactions energy: -358.847 where: short stacking energy: -135.122 Base-Backbone interact. energy: 1.298 local terms energy: -133.221187 where: bonds (distance) C4'-P energy: -14.502 bonds (distance) P-C4' energy: -26.539 flat angles C4'-P-C4' energy: -31.145 flat angles P-C4'-P energy: -20.802 tors. eta vs tors. theta energy: -40.233 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: 8 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -388.137858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.137858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.451720 (E_RNA) where: Base-Base interactions energy: -284.185 where: short stacking energy: -110.246 Base-Backbone interact. energy: -0.225 local terms energy: -114.042587 where: bonds (distance) C4'-P energy: -24.881 bonds (distance) P-C4' energy: -29.708 flat angles C4'-P-C4' energy: -20.973 flat angles P-C4'-P energy: -6.391 tors. eta vs tors. theta energy: -32.089 Dist. restrs. and SS energy: 10.314 (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: 6 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -610.054281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.054281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.304479 (E_RNA) where: Base-Base interactions energy: -444.128 where: short stacking energy: -168.214 Base-Backbone interact. energy: -0.000 local terms energy: -166.176430 where: bonds (distance) C4'-P energy: -29.857 bonds (distance) P-C4' energy: -27.829 flat angles C4'-P-C4' energy: -32.584 flat angles P-C4'-P energy: -25.222 tors. eta vs tors. theta energy: -50.684 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -601.536452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.536452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.879611 (E_RNA) where: Base-Base interactions energy: -437.300 where: short stacking energy: -169.659 Base-Backbone interact. energy: -0.007 local terms energy: -164.855205 where: bonds (distance) C4'-P energy: -31.264 bonds (distance) P-C4' energy: -26.069 flat angles C4'-P-C4' energy: -34.677 flat angles P-C4'-P energy: -23.765 tors. eta vs tors. theta energy: -49.081 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -595.423675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.423675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.987202 (E_RNA) where: Base-Base interactions energy: -437.985 where: short stacking energy: -173.465 Base-Backbone interact. energy: -0.059 local terms energy: -157.942409 where: bonds (distance) C4'-P energy: -25.605 bonds (distance) P-C4' energy: -23.423 flat angles C4'-P-C4' energy: -34.557 flat angles P-C4'-P energy: -24.023 tors. eta vs tors. theta energy: -50.336 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: 4 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -570.899529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.899529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.340501 (E_RNA) where: Base-Base interactions energy: -422.348 where: short stacking energy: -163.454 Base-Backbone interact. energy: -0.359 local terms energy: -148.633228 where: bonds (distance) C4'-P energy: -20.344 bonds (distance) P-C4' energy: -30.150 flat angles C4'-P-C4' energy: -27.079 flat angles P-C4'-P energy: -25.682 tors. eta vs tors. theta energy: -45.378 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: 3 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -590.346592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.346592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.561053 (E_RNA) where: Base-Base interactions energy: -431.738 where: short stacking energy: -164.705 Base-Backbone interact. energy: 2.594 local terms energy: -161.417802 where: bonds (distance) C4'-P energy: -25.606 bonds (distance) P-C4' energy: -24.932 flat angles C4'-P-C4' energy: -34.251 flat angles P-C4'-P energy: -24.066 tors. eta vs tors. theta energy: -52.562 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -549.776837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.776837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.054795 (E_RNA) where: Base-Base interactions energy: -403.726 where: short stacking energy: -154.510 Base-Backbone interact. energy: -0.421 local terms energy: -146.191524 where: bonds (distance) C4'-P energy: -23.025 bonds (distance) P-C4' energy: -23.155 flat angles C4'-P-C4' energy: -32.477 flat angles P-C4'-P energy: -22.934 tors. eta vs tors. theta energy: -44.601 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.284 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -517.996597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.996597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.433728 (E_RNA) where: Base-Base interactions energy: -388.891 where: short stacking energy: -140.413 Base-Backbone interact. energy: -0.238 local terms energy: -129.305170 where: bonds (distance) C4'-P energy: -20.041 bonds (distance) P-C4' energy: -32.038 flat angles C4'-P-C4' energy: -22.194 flat angles P-C4'-P energy: -17.837 tors. eta vs tors. theta energy: -37.195 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -502.019647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.019647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.358006 (E_RNA) where: Base-Base interactions energy: -366.801 where: short stacking energy: -137.879 Base-Backbone interact. energy: 1.736 local terms energy: -141.293323 where: bonds (distance) C4'-P energy: -19.976 bonds (distance) P-C4' energy: -26.184 flat angles C4'-P-C4' energy: -32.763 flat angles P-C4'-P energy: -21.665 tors. eta vs tors. theta energy: -40.706 Dist. restrs. and SS energy: 4.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -492.816390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.816390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.846138 (E_RNA) where: Base-Base interactions energy: -365.273 where: short stacking energy: -137.465 Base-Backbone interact. energy: -0.057 local terms energy: -130.516012 where: bonds (distance) C4'-P energy: -27.979 bonds (distance) P-C4' energy: -18.870 flat angles C4'-P-C4' energy: -29.707 flat angles P-C4'-P energy: -17.480 tors. eta vs tors. theta energy: -36.480 Dist. restrs. and SS energy: 3.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -403.657226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.657226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.376155 (E_RNA) where: Base-Base interactions energy: -303.734 where: short stacking energy: -102.322 Base-Backbone interact. energy: 0.522 local terms energy: -109.164589 where: bonds (distance) C4'-P energy: -24.645 bonds (distance) P-C4' energy: -24.494 flat angles C4'-P-C4' energy: -18.924 flat angles P-C4'-P energy: -9.356 tors. eta vs tors. theta energy: -31.746 Dist. restrs. and SS energy: 8.719 (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: 10 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -613.833739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.833739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.087744 (E_RNA) where: Base-Base interactions energy: -444.362 where: short stacking energy: -170.846 Base-Backbone interact. energy: -0.001 local terms energy: -170.970351 where: bonds (distance) C4'-P energy: -32.781 bonds (distance) P-C4' energy: -27.814 flat angles C4'-P-C4' energy: -35.260 flat angles P-C4'-P energy: -25.604 tors. eta vs tors. theta energy: -49.511 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.245 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -607.662422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.662422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.801502 (E_RNA) where: Base-Base interactions energy: -442.705 where: short stacking energy: -171.119 Base-Backbone interact. energy: -0.001 local terms energy: -165.094996 where: bonds (distance) C4'-P energy: -27.418 bonds (distance) P-C4' energy: -26.633 flat angles C4'-P-C4' energy: -33.430 flat angles P-C4'-P energy: -27.962 tors. eta vs tors. theta energy: -49.653 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: 5 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -589.800932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.800932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.399091 (E_RNA) where: Base-Base interactions energy: -434.168 where: short stacking energy: -169.873 Base-Backbone interact. energy: -0.001 local terms energy: -156.230043 where: bonds (distance) C4'-P energy: -25.109 bonds (distance) P-C4' energy: -24.438 flat angles C4'-P-C4' energy: -31.325 flat angles P-C4'-P energy: -25.411 tors. eta vs tors. theta energy: -49.948 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: 4 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -578.724651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.724651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.951026 (E_RNA) where: Base-Base interactions energy: -430.286 where: short stacking energy: -162.899 Base-Backbone interact. energy: -0.242 local terms energy: -148.423212 where: bonds (distance) C4'-P energy: -24.565 bonds (distance) P-C4' energy: -30.161 flat angles C4'-P-C4' energy: -29.883 flat angles P-C4'-P energy: -19.363 tors. eta vs tors. theta energy: -44.452 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -554.569329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.569329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.036448 (E_RNA) where: Base-Base interactions energy: -417.353 where: short stacking energy: -153.962 Base-Backbone interact. energy: 3.313 local terms energy: -140.996728 where: bonds (distance) C4'-P energy: -18.808 bonds (distance) P-C4' energy: -29.628 flat angles C4'-P-C4' energy: -29.095 flat angles P-C4'-P energy: -22.382 tors. eta vs tors. theta energy: -41.083 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: 6, replica: 3 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -571.881147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.881147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.998589 (E_RNA) where: Base-Base interactions energy: -432.238 where: short stacking energy: -163.871 Base-Backbone interact. energy: -0.001 local terms energy: -141.617346 where: bonds (distance) C4'-P energy: -21.606 bonds (distance) P-C4' energy: -20.987 flat angles C4'-P-C4' energy: -31.579 flat angles P-C4'-P energy: -18.807 tors. eta vs tors. theta energy: -48.638 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.858 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -515.922560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.922560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.438838 (E_RNA) where: Base-Base interactions energy: -385.998 where: short stacking energy: -145.041 Base-Backbone interact. energy: -0.313 local terms energy: -130.127618 where: bonds (distance) C4'-P energy: -23.929 bonds (distance) P-C4' energy: -20.965 flat angles C4'-P-C4' energy: -27.196 flat angles P-C4'-P energy: -18.823 tors. eta vs tors. theta energy: -39.215 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: 2 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -523.927537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.927537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.645416 (E_RNA) where: Base-Base interactions energy: -394.041 where: short stacking energy: -143.678 Base-Backbone interact. energy: -0.662 local terms energy: -129.942205 where: bonds (distance) C4'-P energy: -24.563 bonds (distance) P-C4' energy: -19.840 flat angles C4'-P-C4' energy: -23.955 flat angles P-C4'-P energy: -22.207 tors. eta vs tors. theta energy: -39.377 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -495.319288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.319288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.262805 (E_RNA) where: Base-Base interactions energy: -365.931 where: short stacking energy: -133.323 Base-Backbone interact. energy: 0.356 local terms energy: -131.688044 where: bonds (distance) C4'-P energy: -24.625 bonds (distance) P-C4' energy: -22.910 flat angles C4'-P-C4' energy: -23.521 flat angles P-C4'-P energy: -19.935 tors. eta vs tors. theta energy: -40.697 Dist. restrs. and SS energy: 1.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -391.736101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.736101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.706170 (E_RNA) where: Base-Base interactions energy: -296.537 where: short stacking energy: -115.706 Base-Backbone interact. energy: -0.676 local terms energy: -104.493216 where: bonds (distance) C4'-P energy: -25.721 bonds (distance) P-C4' energy: -15.399 flat angles C4'-P-C4' energy: -17.005 flat angles P-C4'-P energy: -20.978 tors. eta vs tors. theta energy: -25.391 Dist. restrs. and SS energy: 9.970 (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: 10 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -606.310561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.310561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.473947 (E_RNA) where: Base-Base interactions energy: -445.982 where: short stacking energy: -172.275 Base-Backbone interact. energy: -0.002 local terms energy: -162.440182 where: bonds (distance) C4'-P energy: -26.947 bonds (distance) P-C4' energy: -29.675 flat angles C4'-P-C4' energy: -32.003 flat angles P-C4'-P energy: -23.337 tors. eta vs tors. theta energy: -50.479 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.950 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -596.115462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.115462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.259330 (E_RNA) where: Base-Base interactions energy: -437.194 where: short stacking energy: -167.652 Base-Backbone interact. energy: -0.240 local terms energy: -158.826136 where: bonds (distance) C4'-P energy: -28.673 bonds (distance) P-C4' energy: -29.808 flat angles C4'-P-C4' energy: -30.719 flat angles P-C4'-P energy: -20.117 tors. eta vs tors. theta energy: -49.510 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: 6 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -602.450157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.450157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.550202 (E_RNA) where: Base-Base interactions energy: -448.657 where: short stacking energy: -172.527 Base-Backbone interact. energy: -0.002 local terms energy: -153.891325 where: bonds (distance) C4'-P energy: -23.734 bonds (distance) P-C4' energy: -25.685 flat angles C4'-P-C4' energy: -30.660 flat angles P-C4'-P energy: -23.935 tors. eta vs tors. theta energy: -49.877 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: 79 Temperature: 1.050000 Total energy: -564.669747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.669747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.099477 (E_RNA) where: Base-Base interactions energy: -410.599 where: short stacking energy: -152.345 Base-Backbone interact. energy: -0.306 local terms energy: -154.193561 where: bonds (distance) C4'-P energy: -29.206 bonds (distance) P-C4' energy: -26.447 flat angles C4'-P-C4' energy: -33.219 flat angles P-C4'-P energy: -19.700 tors. eta vs tors. theta energy: -45.622 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -547.198637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.198637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.641959 (E_RNA) where: Base-Base interactions energy: -405.756 where: short stacking energy: -151.715 Base-Backbone interact. energy: -0.065 local terms energy: -141.820854 where: bonds (distance) C4'-P energy: -23.191 bonds (distance) P-C4' energy: -26.414 flat angles C4'-P-C4' energy: -30.717 flat angles P-C4'-P energy: -19.529 tors. eta vs tors. theta energy: -41.971 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: 3 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -585.716095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.716095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.069048 (E_RNA) where: Base-Base interactions energy: -435.678 where: short stacking energy: -169.436 Base-Backbone interact. energy: -0.002 local terms energy: -150.419410 where: bonds (distance) C4'-P energy: -21.250 bonds (distance) P-C4' energy: -26.024 flat angles C4'-P-C4' energy: -29.566 flat angles P-C4'-P energy: -23.586 tors. eta vs tors. theta energy: -49.993 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -518.975699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.975699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.661248 (E_RNA) where: Base-Base interactions energy: -387.486 where: short stacking energy: -139.840 Base-Backbone interact. energy: 0.948 local terms energy: -133.123160 where: bonds (distance) C4'-P energy: -26.462 bonds (distance) P-C4' energy: -26.510 flat angles C4'-P-C4' energy: -25.715 flat angles P-C4'-P energy: -17.530 tors. eta vs tors. theta energy: -36.905 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: 79 Temperature: 1.250000 Total energy: -512.965588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.965588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.782588 (E_RNA) where: Base-Base interactions energy: -387.710 where: short stacking energy: -140.829 Base-Backbone interact. energy: 0.371 local terms energy: -126.444507 where: bonds (distance) C4'-P energy: -24.592 bonds (distance) P-C4' energy: -16.038 flat angles C4'-P-C4' energy: -26.950 flat angles P-C4'-P energy: -18.415 tors. eta vs tors. theta energy: -40.450 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -477.376966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.376966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.830820 (E_RNA) where: Base-Base interactions energy: -359.148 where: short stacking energy: -127.083 Base-Backbone interact. energy: 1.464 local terms energy: -121.147462 where: bonds (distance) C4'-P energy: -13.860 bonds (distance) P-C4' energy: -23.465 flat angles C4'-P-C4' energy: -26.496 flat angles P-C4'-P energy: -23.926 tors. eta vs tors. theta energy: -33.400 Dist. restrs. and SS energy: 1.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -351.282575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.282575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.116940 (E_RNA) where: Base-Base interactions energy: -265.192 where: short stacking energy: -98.196 Base-Backbone interact. energy: 2.901 local terms energy: -99.825291 where: bonds (distance) C4'-P energy: -10.302 bonds (distance) P-C4' energy: -25.799 flat angles C4'-P-C4' energy: -17.973 flat angles P-C4'-P energy: -19.438 tors. eta vs tors. theta energy: -26.314 Dist. restrs. and SS energy: 10.834 (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: 80 Temperature: 0.900000 Total energy: -606.930340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.930340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.230557 (E_RNA) where: Base-Base interactions energy: -445.255 where: short stacking energy: -171.815 Base-Backbone interact. energy: -0.001 local terms energy: -165.739833 where: bonds (distance) C4'-P energy: -26.570 bonds (distance) P-C4' energy: -28.213 flat angles C4'-P-C4' energy: -34.208 flat angles P-C4'-P energy: -24.465 tors. eta vs tors. theta energy: -52.285 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.765 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -598.810278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.810278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.108788 (E_RNA) where: Base-Base interactions energy: -439.613 where: short stacking energy: -172.896 Base-Backbone interact. energy: -0.002 local terms energy: -159.494231 where: bonds (distance) C4'-P energy: -23.141 bonds (distance) P-C4' energy: -25.731 flat angles C4'-P-C4' energy: -34.277 flat angles P-C4'-P energy: -27.823 tors. eta vs tors. theta energy: -48.522 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: 6 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -594.119781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.119781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.261365 (E_RNA) where: Base-Base interactions energy: -439.083 where: short stacking energy: -164.990 Base-Backbone interact. energy: -0.010 local terms energy: -155.168381 where: bonds (distance) C4'-P energy: -22.714 bonds (distance) P-C4' energy: -25.237 flat angles C4'-P-C4' energy: -31.084 flat angles P-C4'-P energy: -25.318 tors. eta vs tors. theta energy: -50.815 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: 4 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -576.459230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.459230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.760576 (E_RNA) where: Base-Base interactions energy: -413.008 where: short stacking energy: -158.844 Base-Backbone interact. energy: -0.920 local terms energy: -162.832570 where: bonds (distance) C4'-P energy: -31.849 bonds (distance) P-C4' energy: -27.836 flat angles C4'-P-C4' energy: -32.425 flat angles P-C4'-P energy: -24.019 tors. eta vs tors. theta energy: -46.704 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: 3 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -582.565115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.565115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.999932 (E_RNA) where: Base-Base interactions energy: -427.297 where: short stacking energy: -164.708 Base-Backbone interact. energy: -0.000 local terms energy: -157.616019 where: bonds (distance) C4'-P energy: -26.564 bonds (distance) P-C4' energy: -27.849 flat angles C4'-P-C4' energy: -29.871 flat angles P-C4'-P energy: -23.435 tors. eta vs tors. theta energy: -49.898 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.914 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -535.168838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.168838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.051770 (E_RNA) where: Base-Base interactions energy: -398.080 where: short stacking energy: -155.479 Base-Backbone interact. energy: -0.072 local terms energy: -137.899653 where: bonds (distance) C4'-P energy: -19.539 bonds (distance) P-C4' energy: -31.810 flat angles C4'-P-C4' energy: -27.517 flat angles P-C4'-P energy: -18.101 tors. eta vs tors. theta energy: -40.932 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -538.625542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.625542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.217684 (E_RNA) where: Base-Base interactions energy: -400.564 where: short stacking energy: -150.367 Base-Backbone interact. energy: 0.455 local terms energy: -139.109440 where: bonds (distance) C4'-P energy: -28.640 bonds (distance) P-C4' energy: -27.600 flat angles C4'-P-C4' energy: -28.649 flat angles P-C4'-P energy: -14.656 tors. eta vs tors. theta energy: -39.566 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: 8, replica: 7 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -507.333573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.333573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.009712 (E_RNA) where: Base-Base interactions energy: -388.538 where: short stacking energy: -138.266 Base-Backbone interact. energy: 5.049 local terms energy: -124.520538 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -19.410 flat angles C4'-P-C4' energy: -28.315 flat angles P-C4'-P energy: -16.471 tors. eta vs tors. theta energy: -37.456 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -480.677701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.677701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.649760 (E_RNA) where: Base-Base interactions energy: -361.539 where: short stacking energy: -130.466 Base-Backbone interact. energy: -0.026 local terms energy: -120.084152 where: bonds (distance) C4'-P energy: -8.926 bonds (distance) P-C4' energy: -24.807 flat angles C4'-P-C4' energy: -27.151 flat angles P-C4'-P energy: -21.143 tors. eta vs tors. theta energy: -38.057 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -342.463007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.463007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.497699 (E_RNA) where: Base-Base interactions energy: -258.505 where: short stacking energy: -95.670 Base-Backbone interact. energy: -0.502 local terms energy: -96.216003 where: bonds (distance) C4'-P energy: -10.208 bonds (distance) P-C4' energy: -28.406 flat angles C4'-P-C4' energy: -23.182 flat angles P-C4'-P energy: -17.867 tors. eta vs tors. theta energy: -16.553 Dist. restrs. and SS energy: 11.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.725 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -603.025352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.025352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.330843 (E_RNA) where: Base-Base interactions energy: -444.144 where: short stacking energy: -174.397 Base-Backbone interact. energy: -0.064 local terms energy: -160.964952 where: bonds (distance) C4'-P energy: -24.152 bonds (distance) P-C4' energy: -32.319 flat angles C4'-P-C4' energy: -33.269 flat angles P-C4'-P energy: -21.402 tors. eta vs tors. theta energy: -49.822 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.842 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -604.090022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.090022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.347585 (E_RNA) where: Base-Base interactions energy: -436.547 where: short stacking energy: -175.248 Base-Backbone interact. energy: -0.576 local terms energy: -167.225018 where: bonds (distance) C4'-P energy: -22.926 bonds (distance) P-C4' energy: -34.556 flat angles C4'-P-C4' energy: -33.970 flat angles P-C4'-P energy: -25.327 tors. eta vs tors. theta energy: -50.447 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -596.653660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.653660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.026865 (E_RNA) where: Base-Base interactions energy: -438.553 where: short stacking energy: -170.729 Base-Backbone interact. energy: -0.001 local terms energy: -158.472793 where: bonds (distance) C4'-P energy: -24.844 bonds (distance) P-C4' energy: -26.946 flat angles C4'-P-C4' energy: -31.320 flat angles P-C4'-P energy: -27.058 tors. eta vs tors. theta energy: -48.305 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: 3 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -590.079216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.079216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.598867 (E_RNA) where: Base-Base interactions energy: -434.861 where: short stacking energy: -167.473 Base-Backbone interact. energy: -0.002 local terms energy: -156.558113 where: bonds (distance) C4'-P energy: -22.337 bonds (distance) P-C4' energy: -27.290 flat angles C4'-P-C4' energy: -31.692 flat angles P-C4'-P energy: -23.890 tors. eta vs tors. theta energy: -51.349 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.823 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -564.812836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.812836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.025067 (E_RNA) where: Base-Base interactions energy: -419.994 where: short stacking energy: -158.915 Base-Backbone interact. energy: -1.458 local terms energy: -143.572913 where: bonds (distance) C4'-P energy: -28.812 bonds (distance) P-C4' energy: -21.134 flat angles C4'-P-C4' energy: -26.072 flat angles P-C4'-P energy: -22.473 tors. eta vs tors. theta energy: -45.083 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -551.145124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.145124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.516358 (E_RNA) where: Base-Base interactions energy: -409.048 where: short stacking energy: -151.854 Base-Backbone interact. energy: 2.446 local terms energy: -144.914896 where: bonds (distance) C4'-P energy: -18.576 bonds (distance) P-C4' energy: -33.484 flat angles C4'-P-C4' energy: -28.624 flat angles P-C4'-P energy: -21.379 tors. eta vs tors. theta energy: -42.852 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: 2 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -524.720314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.720314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.569377 (E_RNA) where: Base-Base interactions energy: -384.871 where: short stacking energy: -146.396 Base-Backbone interact. energy: -0.074 local terms energy: -140.624724 where: bonds (distance) C4'-P energy: -24.475 bonds (distance) P-C4' energy: -30.956 flat angles C4'-P-C4' energy: -25.098 flat angles P-C4'-P energy: -20.004 tors. eta vs tors. theta energy: -40.092 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: 7 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -512.781303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.781303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.201382 (E_RNA) where: Base-Base interactions energy: -383.344 where: short stacking energy: -135.165 Base-Backbone interact. energy: 1.065 local terms energy: -130.922935 where: bonds (distance) C4'-P energy: -26.578 bonds (distance) P-C4' energy: -17.460 flat angles C4'-P-C4' energy: -29.445 flat angles P-C4'-P energy: -19.451 tors. eta vs tors. theta energy: -37.989 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -487.746414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.746414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.944857 (E_RNA) where: Base-Base interactions energy: -364.719 where: short stacking energy: -135.903 Base-Backbone interact. energy: -0.223 local terms energy: -125.002470 where: bonds (distance) C4'-P energy: -23.143 bonds (distance) P-C4' energy: -21.366 flat angles C4'-P-C4' energy: -24.576 flat angles P-C4'-P energy: -22.679 tors. eta vs tors. theta energy: -33.239 Dist. restrs. and SS energy: 2.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -373.732094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.732094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.907238 (E_RNA) where: Base-Base interactions energy: -284.549 where: short stacking energy: -109.150 Base-Backbone interact. energy: -1.483 local terms energy: -101.240974 where: bonds (distance) C4'-P energy: -22.752 bonds (distance) P-C4' energy: -18.452 flat angles C4'-P-C4' energy: -20.846 flat angles P-C4'-P energy: -11.864 tors. eta vs tors. theta energy: -27.326 Dist. restrs. and SS energy: 13.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.365 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -613.025269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.025269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.067695 (E_RNA) where: Base-Base interactions energy: -447.812 where: short stacking energy: -172.768 Base-Backbone interact. energy: -0.368 local terms energy: -164.887748 where: bonds (distance) C4'-P energy: -26.507 bonds (distance) P-C4' energy: -32.108 flat angles C4'-P-C4' energy: -30.357 flat angles P-C4'-P energy: -24.278 tors. eta vs tors. theta energy: -51.637 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -598.197819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.197819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.489701 (E_RNA) where: Base-Base interactions energy: -447.535 where: short stacking energy: -172.708 Base-Backbone interact. energy: -0.001 local terms energy: -151.132224 where: bonds (distance) C4'-P energy: -25.711 bonds (distance) P-C4' energy: -25.944 flat angles C4'-P-C4' energy: -30.983 flat angles P-C4'-P energy: -19.691 tors. eta vs tors. theta energy: -48.803 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -592.492235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.492235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.632209 (E_RNA) where: Base-Base interactions energy: -438.188 where: short stacking energy: -172.330 Base-Backbone interact. energy: -0.003 local terms energy: -154.794527 where: bonds (distance) C4'-P energy: -23.546 bonds (distance) P-C4' energy: -28.280 flat angles C4'-P-C4' energy: -31.012 flat angles P-C4'-P energy: -22.426 tors. eta vs tors. theta energy: -49.530 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.353 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -580.388584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.388584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.681689 (E_RNA) where: Base-Base interactions energy: -431.314 where: short stacking energy: -165.885 Base-Backbone interact. energy: -0.001 local terms energy: -149.366803 where: bonds (distance) C4'-P energy: -16.227 bonds (distance) P-C4' energy: -28.214 flat angles C4'-P-C4' energy: -29.871 flat angles P-C4'-P energy: -28.193 tors. eta vs tors. theta energy: -46.861 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: 4 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -564.361826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.361826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.893430 (E_RNA) where: Base-Base interactions energy: -413.102 where: short stacking energy: -155.073 Base-Backbone interact. energy: -0.349 local terms energy: -151.441842 where: bonds (distance) C4'-P energy: -26.206 bonds (distance) P-C4' energy: -27.514 flat angles C4'-P-C4' energy: -33.597 flat angles P-C4'-P energy: -19.666 tors. eta vs tors. theta energy: -44.459 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -546.923753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.923753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.458561 (E_RNA) where: Base-Base interactions energy: -413.616 where: short stacking energy: -157.369 Base-Backbone interact. energy: -0.530 local terms energy: -133.312309 where: bonds (distance) C4'-P energy: -16.386 bonds (distance) P-C4' energy: -27.646 flat angles C4'-P-C4' energy: -27.844 flat angles P-C4'-P energy: -19.697 tors. eta vs tors. theta energy: -41.740 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: 7, replica: 2 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -539.977518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.977518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.395451 (E_RNA) where: Base-Base interactions energy: -404.234 where: short stacking energy: -156.210 Base-Backbone interact. energy: 2.737 local terms energy: -138.897973 where: bonds (distance) C4'-P energy: -22.662 bonds (distance) P-C4' energy: -21.879 flat angles C4'-P-C4' energy: -33.071 flat angles P-C4'-P energy: -20.380 tors. eta vs tors. theta energy: -40.907 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -489.155684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.155684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.969020 (E_RNA) where: Base-Base interactions energy: -360.892 where: short stacking energy: -138.231 Base-Backbone interact. energy: 0.280 local terms energy: -131.357072 where: bonds (distance) C4'-P energy: -26.806 bonds (distance) P-C4' energy: -20.278 flat angles C4'-P-C4' energy: -28.112 flat angles P-C4'-P energy: -20.020 tors. eta vs tors. theta energy: -36.141 Dist. restrs. and SS energy: 2.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -494.654049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.654049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.722685 (E_RNA) where: Base-Base interactions energy: -376.618 where: short stacking energy: -134.747 Base-Backbone interact. energy: 1.670 local terms energy: -120.774930 where: bonds (distance) C4'-P energy: -20.618 bonds (distance) P-C4' energy: -21.674 flat angles C4'-P-C4' energy: -26.565 flat angles P-C4'-P energy: -14.872 tors. eta vs tors. theta energy: -37.047 Dist. restrs. and SS energy: 1.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -372.182990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.182990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.825556 (E_RNA) where: Base-Base interactions energy: -258.890 where: short stacking energy: -102.007 Base-Backbone interact. energy: 2.218 local terms energy: -126.153653 where: bonds (distance) C4'-P energy: -24.077 bonds (distance) P-C4' energy: -30.951 flat angles C4'-P-C4' energy: -27.440 flat angles P-C4'-P energy: -15.691 tors. eta vs tors. theta energy: -27.995 Dist. restrs. and SS energy: 10.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -612.067553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.067553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.343433 (E_RNA) where: Base-Base interactions energy: -443.720 where: short stacking energy: -175.703 Base-Backbone interact. energy: -0.004 local terms energy: -168.619106 where: bonds (distance) C4'-P energy: -29.989 bonds (distance) P-C4' energy: -27.138 flat angles C4'-P-C4' energy: -33.093 flat angles P-C4'-P energy: -28.348 tors. eta vs tors. theta energy: -50.050 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: 10 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -594.217429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.217429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.437552 (E_RNA) where: Base-Base interactions energy: -441.189 where: short stacking energy: -173.142 Base-Backbone interact. energy: -0.008 local terms energy: -155.105785 where: bonds (distance) C4'-P energy: -25.167 bonds (distance) P-C4' energy: -27.414 flat angles C4'-P-C4' energy: -28.679 flat angles P-C4'-P energy: -23.892 tors. eta vs tors. theta energy: -49.954 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.866 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -587.496774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.496774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.740705 (E_RNA) where: Base-Base interactions energy: -432.014 where: short stacking energy: -165.706 Base-Backbone interact. energy: -0.055 local terms energy: -155.672098 where: bonds (distance) C4'-P energy: -27.139 bonds (distance) P-C4' energy: -27.151 flat angles C4'-P-C4' energy: -31.270 flat angles P-C4'-P energy: -24.252 tors. eta vs tors. theta energy: -45.859 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -574.947339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.947339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.289349 (E_RNA) where: Base-Base interactions energy: -421.607 where: short stacking energy: -163.801 Base-Backbone interact. energy: -0.269 local terms energy: -153.413187 where: bonds (distance) C4'-P energy: -28.233 bonds (distance) P-C4' energy: -27.686 flat angles C4'-P-C4' energy: -28.518 flat angles P-C4'-P energy: -21.184 tors. eta vs tors. theta energy: -47.792 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -577.268586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.268586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.334514 (E_RNA) where: Base-Base interactions energy: -432.258 where: short stacking energy: -165.908 Base-Backbone interact. energy: -0.001 local terms energy: -145.076159 where: bonds (distance) C4'-P energy: -18.254 bonds (distance) P-C4' energy: -24.977 flat angles C4'-P-C4' energy: -32.637 flat angles P-C4'-P energy: -21.505 tors. eta vs tors. theta energy: -47.703 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -531.897893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.897893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.386079 (E_RNA) where: Base-Base interactions energy: -396.122 where: short stacking energy: -145.166 Base-Backbone interact. energy: 1.619 local terms energy: -137.883231 where: bonds (distance) C4'-P energy: -23.503 bonds (distance) P-C4' energy: -25.787 flat angles C4'-P-C4' energy: -30.559 flat angles P-C4'-P energy: -19.394 tors. eta vs tors. theta energy: -38.640 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -539.178023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.178023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.720757 (E_RNA) where: Base-Base interactions energy: -397.242 where: short stacking energy: -148.407 Base-Backbone interact. energy: -0.144 local terms energy: -142.334459 where: bonds (distance) C4'-P energy: -26.477 bonds (distance) P-C4' energy: -23.002 flat angles C4'-P-C4' energy: -33.593 flat angles P-C4'-P energy: -17.714 tors. eta vs tors. theta energy: -41.549 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -502.656494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.656494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.069342 (E_RNA) where: Base-Base interactions energy: -375.405 where: short stacking energy: -141.585 Base-Backbone interact. energy: -0.043 local terms energy: -131.621115 where: bonds (distance) C4'-P energy: -20.105 bonds (distance) P-C4' energy: -23.195 flat angles C4'-P-C4' energy: -28.142 flat angles P-C4'-P energy: -21.908 tors. eta vs tors. theta energy: -38.271 Dist. restrs. and SS energy: 4.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -482.166720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.166720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.557223 (E_RNA) where: Base-Base interactions energy: -360.919 where: short stacking energy: -128.936 Base-Backbone interact. energy: -0.228 local terms energy: -122.409777 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -21.079 flat angles C4'-P-C4' energy: -22.581 flat angles P-C4'-P energy: -20.977 tors. eta vs tors. theta energy: -34.139 Dist. restrs. and SS energy: 1.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -369.477062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.477062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.235993 (E_RNA) where: Base-Base interactions energy: -286.864 where: short stacking energy: -113.785 Base-Backbone interact. energy: -1.347 local terms energy: -92.334844 where: bonds (distance) C4'-P energy: -26.356 bonds (distance) P-C4' energy: -11.483 flat angles C4'-P-C4' energy: -20.555 flat angles P-C4'-P energy: -3.772 tors. eta vs tors. theta energy: -30.169 Dist. restrs. and SS energy: 10.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -615.086060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.086060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.286825 (E_RNA) where: Base-Base interactions energy: -448.331 where: short stacking energy: -175.056 Base-Backbone interact. energy: -0.000 local terms energy: -166.955331 where: bonds (distance) C4'-P energy: -28.096 bonds (distance) P-C4' energy: -27.181 flat angles C4'-P-C4' energy: -34.005 flat angles P-C4'-P energy: -26.015 tors. eta vs tors. theta energy: -51.659 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -595.114690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.114690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.329341 (E_RNA) where: Base-Base interactions energy: -438.746 where: short stacking energy: -169.077 Base-Backbone interact. energy: -0.018 local terms energy: -157.735685 where: bonds (distance) C4'-P energy: -30.668 bonds (distance) P-C4' energy: -28.439 flat angles C4'-P-C4' energy: -27.775 flat angles P-C4'-P energy: -22.682 tors. eta vs tors. theta energy: -48.172 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.170 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -586.207000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.207000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.380344 (E_RNA) where: Base-Base interactions energy: -425.337 where: short stacking energy: -162.914 Base-Backbone interact. energy: -0.368 local terms energy: -160.675249 where: bonds (distance) C4'-P energy: -32.638 bonds (distance) P-C4' energy: -23.664 flat angles C4'-P-C4' energy: -30.548 flat angles P-C4'-P energy: -27.384 tors. eta vs tors. theta energy: -46.441 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: 3 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -586.720071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.720071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.027436 (E_RNA) where: Base-Base interactions energy: -431.680 where: short stacking energy: -166.364 Base-Backbone interact. energy: -0.082 local terms energy: -156.367626 where: bonds (distance) C4'-P energy: -23.736 bonds (distance) P-C4' energy: -27.210 flat angles C4'-P-C4' energy: -30.378 flat angles P-C4'-P energy: -25.282 tors. eta vs tors. theta energy: -49.762 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.102 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -537.156326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.156326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.396634 (E_RNA) where: Base-Base interactions energy: -411.375 where: short stacking energy: -154.372 Base-Backbone interact. energy: -0.012 local terms energy: -126.009875 where: bonds (distance) C4'-P energy: -18.816 bonds (distance) P-C4' energy: -24.099 flat angles C4'-P-C4' energy: -27.912 flat angles P-C4'-P energy: -14.945 tors. eta vs tors. theta energy: -40.238 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: 5 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -577.026794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.026794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.198830 (E_RNA) where: Base-Base interactions energy: -427.910 where: short stacking energy: -162.580 Base-Backbone interact. energy: -0.004 local terms energy: -149.285247 where: bonds (distance) C4'-P energy: -27.166 bonds (distance) P-C4' energy: -18.074 flat angles C4'-P-C4' energy: -30.202 flat angles P-C4'-P energy: -23.065 tors. eta vs tors. theta energy: -50.778 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -527.247482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.247482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.591691 (E_RNA) where: Base-Base interactions energy: -388.078 where: short stacking energy: -148.449 Base-Backbone interact. energy: 0.574 local terms energy: -141.845502 where: bonds (distance) C4'-P energy: -28.101 bonds (distance) P-C4' energy: -28.275 flat angles C4'-P-C4' energy: -27.844 flat angles P-C4'-P energy: -17.580 tors. eta vs tors. theta energy: -40.045 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.758 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -493.445599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.445599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.459388 (E_RNA) where: Base-Base interactions energy: -372.281 where: short stacking energy: -134.448 Base-Backbone interact. energy: 0.411 local terms energy: -122.588656 where: bonds (distance) C4'-P energy: -18.878 bonds (distance) P-C4' energy: -15.271 flat angles C4'-P-C4' energy: -28.871 flat angles P-C4'-P energy: -22.176 tors. eta vs tors. theta energy: -37.393 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: 9, replica: 7 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -486.110632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.110632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.931327 (E_RNA) where: Base-Base interactions energy: -358.007 where: short stacking energy: -133.900 Base-Backbone interact. energy: 5.446 local terms energy: -135.370095 where: bonds (distance) C4'-P energy: -24.998 bonds (distance) P-C4' energy: -21.896 flat angles C4'-P-C4' energy: -30.585 flat angles P-C4'-P energy: -19.962 tors. eta vs tors. theta energy: -37.930 Dist. restrs. and SS energy: 1.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -389.530757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.530757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.713028 (E_RNA) where: Base-Base interactions energy: -285.917 where: short stacking energy: -108.209 Base-Backbone interact. energy: 0.299 local terms energy: -111.094555 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -19.370 flat angles C4'-P-C4' energy: -25.984 flat angles P-C4'-P energy: -14.318 tors. eta vs tors. theta energy: -28.044 Dist. restrs. and SS energy: 7.182 (S_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: 85 Temperature: 0.900000 Total energy: -604.249031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.249031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.473539 (E_RNA) where: Base-Base interactions energy: -442.538 where: short stacking energy: -173.327 Base-Backbone interact. energy: -0.002 local terms energy: -161.934126 where: bonds (distance) C4'-P energy: -27.393 bonds (distance) P-C4' energy: -29.151 flat angles C4'-P-C4' energy: -33.460 flat angles P-C4'-P energy: -20.145 tors. eta vs tors. theta energy: -51.785 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -600.992937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.992937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.052176 (E_RNA) where: Base-Base interactions energy: -436.947 where: short stacking energy: -169.963 Base-Backbone interact. energy: -0.002 local terms energy: -164.234046 where: bonds (distance) C4'-P energy: -26.718 bonds (distance) P-C4' energy: -27.297 flat angles C4'-P-C4' energy: -34.037 flat angles P-C4'-P energy: -25.242 tors. eta vs tors. theta energy: -50.940 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -579.571399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.571399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.883517 (E_RNA) where: Base-Base interactions energy: -421.749 where: short stacking energy: -155.853 Base-Backbone interact. energy: -0.237 local terms energy: -157.988666 where: bonds (distance) C4'-P energy: -28.276 bonds (distance) P-C4' energy: -27.518 flat angles C4'-P-C4' energy: -34.190 flat angles P-C4'-P energy: -23.085 tors. eta vs tors. theta energy: -44.920 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -549.226523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.226523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.558036 (E_RNA) where: Base-Base interactions energy: -409.449 where: short stacking energy: -155.804 Base-Backbone interact. energy: 1.016 local terms energy: -141.125175 where: bonds (distance) C4'-P energy: -21.908 bonds (distance) P-C4' energy: -30.893 flat angles C4'-P-C4' energy: -25.529 flat angles P-C4'-P energy: -23.042 tors. eta vs tors. theta energy: -39.754 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: 3 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -576.227827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.227827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.412167 (E_RNA) where: Base-Base interactions energy: -421.853 where: short stacking energy: -163.282 Base-Backbone interact. energy: -0.005 local terms energy: -155.321650 where: bonds (distance) C4'-P energy: -25.117 bonds (distance) P-C4' energy: -28.391 flat angles C4'-P-C4' energy: -32.069 flat angles P-C4'-P energy: -20.909 tors. eta vs tors. theta energy: -48.835 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.768 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -579.801305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.801305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.230045 (E_RNA) where: Base-Base interactions energy: -422.105 where: short stacking energy: -163.622 Base-Backbone interact. energy: -0.128 local terms energy: -157.997731 where: bonds (distance) C4'-P energy: -26.340 bonds (distance) P-C4' energy: -30.172 flat angles C4'-P-C4' energy: -29.870 flat angles P-C4'-P energy: -21.441 tors. eta vs tors. theta energy: -50.175 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: 1 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -530.164218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.164218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.330246 (E_RNA) where: Base-Base interactions energy: -395.281 where: short stacking energy: -145.663 Base-Backbone interact. energy: 1.747 local terms energy: -136.796594 where: bonds (distance) C4'-P energy: -24.127 bonds (distance) P-C4' energy: -20.471 flat angles C4'-P-C4' energy: -32.376 flat angles P-C4'-P energy: -18.079 tors. eta vs tors. theta energy: -41.744 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -495.205888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.205888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.283433 (E_RNA) where: Base-Base interactions energy: -364.069 where: short stacking energy: -141.086 Base-Backbone interact. energy: 0.212 local terms energy: -133.425808 where: bonds (distance) C4'-P energy: -28.768 bonds (distance) P-C4' energy: -17.395 flat angles C4'-P-C4' energy: -30.243 flat angles P-C4'-P energy: -19.173 tors. eta vs tors. theta energy: -37.847 Dist. restrs. and SS energy: 2.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -484.671519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.671519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.498175 (E_RNA) where: Base-Base interactions energy: -357.995 where: short stacking energy: -130.078 Base-Backbone interact. energy: -0.013 local terms energy: -130.490175 where: bonds (distance) C4'-P energy: -28.495 bonds (distance) P-C4' energy: -23.908 flat angles C4'-P-C4' energy: -22.945 flat angles P-C4'-P energy: -16.263 tors. eta vs tors. theta energy: -38.880 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: 10, replica: 8 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -379.055752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.055752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.893349 (E_RNA) where: Base-Base interactions energy: -284.438 where: short stacking energy: -109.411 Base-Backbone interact. energy: -0.743 local terms energy: -104.990304 where: bonds (distance) C4'-P energy: -19.813 bonds (distance) P-C4' energy: -22.872 flat angles C4'-P-C4' energy: -20.440 flat angles P-C4'-P energy: -14.775 tors. eta vs tors. theta energy: -27.090 Dist. restrs. and SS energy: 10.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.278 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -600.468205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.468205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.556244 (E_RNA) where: Base-Base interactions energy: -437.641 where: short stacking energy: -168.035 Base-Backbone interact. energy: -0.005 local terms energy: -162.909686 where: bonds (distance) C4'-P energy: -24.867 bonds (distance) P-C4' energy: -29.867 flat angles C4'-P-C4' energy: -33.681 flat angles P-C4'-P energy: -23.430 tors. eta vs tors. theta energy: -51.065 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: 10 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -596.893026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.893026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.098799 (E_RNA) where: Base-Base interactions energy: -434.596 where: short stacking energy: -167.565 Base-Backbone interact. energy: -0.001 local terms energy: -163.623693 where: bonds (distance) C4'-P energy: -31.926 bonds (distance) P-C4' energy: -29.703 flat angles C4'-P-C4' energy: -28.652 flat angles P-C4'-P energy: -23.620 tors. eta vs tors. theta energy: -49.722 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.122 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -577.516266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.516266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.741452 (E_RNA) where: Base-Base interactions energy: -427.553 where: short stacking energy: -164.836 Base-Backbone interact. energy: 2.517 local terms energy: -153.438639 where: bonds (distance) C4'-P energy: -25.356 bonds (distance) P-C4' energy: -26.648 flat angles C4'-P-C4' energy: -32.397 flat angles P-C4'-P energy: -22.611 tors. eta vs tors. theta energy: -46.427 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.733 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -545.381816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.381816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.696075 (E_RNA) where: Base-Base interactions energy: -402.981 where: short stacking energy: -152.814 Base-Backbone interact. energy: -0.529 local terms energy: -142.185421 where: bonds (distance) C4'-P energy: -24.556 bonds (distance) P-C4' energy: -25.152 flat angles C4'-P-C4' energy: -28.772 flat angles P-C4'-P energy: -21.731 tors. eta vs tors. theta energy: -41.975 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -603.631175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.631175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.933597 (E_RNA) where: Base-Base interactions energy: -447.934 where: short stacking energy: -174.162 Base-Backbone interact. energy: -0.001 local terms energy: -155.998992 where: bonds (distance) C4'-P energy: -23.858 bonds (distance) P-C4' energy: -24.600 flat angles C4'-P-C4' energy: -32.306 flat angles P-C4'-P energy: -24.035 tors. eta vs tors. theta energy: -51.201 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: 3 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -570.988113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.988113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.146515 (E_RNA) where: Base-Base interactions energy: -426.613 where: short stacking energy: -163.730 Base-Backbone interact. energy: -0.002 local terms energy: -144.531098 where: bonds (distance) C4'-P energy: -19.961 bonds (distance) P-C4' energy: -22.955 flat angles C4'-P-C4' energy: -31.675 flat angles P-C4'-P energy: -19.535 tors. eta vs tors. theta energy: -50.405 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -500.272379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.272379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.756438 (E_RNA) where: Base-Base interactions energy: -359.838 where: short stacking energy: -130.889 Base-Backbone interact. energy: -0.023 local terms energy: -140.895530 where: bonds (distance) C4'-P energy: -26.624 bonds (distance) P-C4' energy: -25.336 flat angles C4'-P-C4' energy: -30.561 flat angles P-C4'-P energy: -23.384 tors. eta vs tors. theta energy: -34.990 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -532.607003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.607003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.381697 (E_RNA) where: Base-Base interactions energy: -399.360 where: short stacking energy: -150.221 Base-Backbone interact. energy: 0.525 local terms energy: -134.546374 where: bonds (distance) C4'-P energy: -20.964 bonds (distance) P-C4' energy: -30.148 flat angles C4'-P-C4' energy: -21.489 flat angles P-C4'-P energy: -20.636 tors. eta vs tors. theta energy: -41.310 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: 9, replica: 9 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -507.159611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.159611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.767250 (E_RNA) where: Base-Base interactions energy: -380.555 where: short stacking energy: -140.517 Base-Backbone interact. energy: -0.165 local terms energy: -127.046991 where: bonds (distance) C4'-P energy: -15.570 bonds (distance) P-C4' energy: -26.649 flat angles C4'-P-C4' energy: -29.301 flat angles P-C4'-P energy: -19.757 tors. eta vs tors. theta energy: -35.769 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: 10, replica: 8 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -389.014829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.014829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.609892 (E_RNA) where: Base-Base interactions energy: -274.106 where: short stacking energy: -102.864 Base-Backbone interact. energy: -1.387 local terms energy: -119.116765 where: bonds (distance) C4'-P energy: -22.890 bonds (distance) P-C4' energy: -22.587 flat angles C4'-P-C4' energy: -28.391 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -24.010 Dist. restrs. and SS energy: 5.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -608.411354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.411354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.623062 (E_RNA) where: Base-Base interactions energy: -448.028 where: short stacking energy: -170.334 Base-Backbone interact. energy: -0.126 local terms energy: -160.468989 where: bonds (distance) C4'-P energy: -27.167 bonds (distance) P-C4' energy: -28.286 flat angles C4'-P-C4' energy: -28.272 flat angles P-C4'-P energy: -26.705 tors. eta vs tors. theta energy: -50.038 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -605.711124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.711124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.895328 (E_RNA) where: Base-Base interactions energy: -441.662 where: short stacking energy: -167.485 Base-Backbone interact. energy: -0.002 local terms energy: -164.665066 where: bonds (distance) C4'-P energy: -29.000 bonds (distance) P-C4' energy: -32.518 flat angles C4'-P-C4' energy: -32.854 flat angles P-C4'-P energy: -23.839 tors. eta vs tors. theta energy: -46.455 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.434 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -583.806973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.806973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.205797 (E_RNA) where: Base-Base interactions energy: -423.457 where: short stacking energy: -159.529 Base-Backbone interact. energy: 0.302 local terms energy: -161.051132 where: bonds (distance) C4'-P energy: -26.538 bonds (distance) P-C4' energy: -33.109 flat angles C4'-P-C4' energy: -27.686 flat angles P-C4'-P energy: -27.009 tors. eta vs tors. theta energy: -46.709 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: 87 Temperature: 1.050000 Total energy: -599.739427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.739427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.197867 (E_RNA) where: Base-Base interactions energy: -442.137 where: short stacking energy: -170.768 Base-Backbone interact. energy: -0.003 local terms energy: -158.057235 where: bonds (distance) C4'-P energy: -24.152 bonds (distance) P-C4' energy: -26.512 flat angles C4'-P-C4' energy: -31.717 flat angles P-C4'-P energy: -24.172 tors. eta vs tors. theta energy: -51.503 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -537.501572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.501572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.482209 (E_RNA) where: Base-Base interactions energy: -394.307 where: short stacking energy: -151.777 Base-Backbone interact. energy: -1.799 local terms energy: -142.375911 where: bonds (distance) C4'-P energy: -18.403 bonds (distance) P-C4' energy: -27.217 flat angles C4'-P-C4' energy: -31.801 flat angles P-C4'-P energy: -24.988 tors. eta vs tors. theta energy: -39.968 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: 6, replica: 3 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -577.422228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.422228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.214026 (E_RNA) where: Base-Base interactions energy: -419.990 where: short stacking energy: -162.846 Base-Backbone interact. energy: -0.002 local terms energy: -158.222130 where: bonds (distance) C4'-P energy: -30.589 bonds (distance) P-C4' energy: -28.543 flat angles C4'-P-C4' energy: -27.749 flat angles P-C4'-P energy: -22.671 tors. eta vs tors. theta energy: -48.670 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -514.849605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.849605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.335965 (E_RNA) where: Base-Base interactions energy: -391.569 where: short stacking energy: -143.189 Base-Backbone interact. energy: 1.473 local terms energy: -125.240155 where: bonds (distance) C4'-P energy: -22.393 bonds (distance) P-C4' energy: -25.013 flat angles C4'-P-C4' energy: -26.306 flat angles P-C4'-P energy: -15.508 tors. eta vs tors. theta energy: -36.020 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -528.232536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.232536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.445470 (E_RNA) where: Base-Base interactions energy: -396.370 where: short stacking energy: -150.601 Base-Backbone interact. energy: -0.002 local terms energy: -132.073255 where: bonds (distance) C4'-P energy: -20.106 bonds (distance) P-C4' energy: -17.381 flat angles C4'-P-C4' energy: -28.971 flat angles P-C4'-P energy: -22.469 tors. eta vs tors. theta energy: -43.146 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -493.820778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.820778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.987856 (E_RNA) where: Base-Base interactions energy: -360.041 where: short stacking energy: -134.549 Base-Backbone interact. energy: -0.111 local terms energy: -138.836033 where: bonds (distance) C4'-P energy: -23.192 bonds (distance) P-C4' energy: -28.100 flat angles C4'-P-C4' energy: -27.286 flat angles P-C4'-P energy: -23.110 tors. eta vs tors. theta energy: -37.149 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: 8 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -384.831468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.831468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.369434 (E_RNA) where: Base-Base interactions energy: -282.918 where: short stacking energy: -106.566 Base-Backbone interact. energy: -0.240 local terms energy: -117.211567 where: bonds (distance) C4'-P energy: -19.811 bonds (distance) P-C4' energy: -26.522 flat angles C4'-P-C4' energy: -30.046 flat angles P-C4'-P energy: -13.085 tors. eta vs tors. theta energy: -27.747 Dist. restrs. and SS energy: 15.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -613.668555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.668555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.744807 (E_RNA) where: Base-Base interactions energy: -453.862 where: short stacking energy: -178.923 Base-Backbone interact. energy: -0.077 local terms energy: -159.805786 where: bonds (distance) C4'-P energy: -25.402 bonds (distance) P-C4' energy: -29.665 flat angles C4'-P-C4' energy: -31.378 flat angles P-C4'-P energy: -22.795 tors. eta vs tors. theta energy: -50.566 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -611.270142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.270142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.530204 (E_RNA) where: Base-Base interactions energy: -442.994 where: short stacking energy: -167.662 Base-Backbone interact. energy: -0.001 local terms energy: -168.535957 where: bonds (distance) C4'-P energy: -25.451 bonds (distance) P-C4' energy: -30.515 flat angles C4'-P-C4' energy: -31.482 flat angles P-C4'-P energy: -29.694 tors. eta vs tors. theta energy: -51.394 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -594.877424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.877424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.223035 (E_RNA) where: Base-Base interactions energy: -431.156 where: short stacking energy: -169.877 Base-Backbone interact. energy: -0.001 local terms energy: -164.066192 where: bonds (distance) C4'-P energy: -23.029 bonds (distance) P-C4' energy: -28.671 flat angles C4'-P-C4' energy: -35.791 flat angles P-C4'-P energy: -25.871 tors. eta vs tors. theta energy: -50.704 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -582.134391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.134391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.162555 (E_RNA) where: Base-Base interactions energy: -427.150 where: short stacking energy: -162.267 Base-Backbone interact. energy: -0.234 local terms energy: -155.015669 where: bonds (distance) C4'-P energy: -29.330 bonds (distance) P-C4' energy: -25.721 flat angles C4'-P-C4' energy: -29.953 flat angles P-C4'-P energy: -23.806 tors. eta vs tors. theta energy: -46.206 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.238 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -574.038224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.038224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.307832 (E_RNA) where: Base-Base interactions energy: -428.286 where: short stacking energy: -162.861 Base-Backbone interact. energy: -0.006 local terms energy: -146.016462 where: bonds (distance) C4'-P energy: -21.747 bonds (distance) P-C4' energy: -23.936 flat angles C4'-P-C4' energy: -29.615 flat angles P-C4'-P energy: -21.958 tors. eta vs tors. theta energy: -48.761 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: 6, replica: 2 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -534.203263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.203263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.111194 (E_RNA) where: Base-Base interactions energy: -384.489 where: short stacking energy: -147.769 Base-Backbone interact. energy: -1.977 local terms energy: -148.645286 where: bonds (distance) C4'-P energy: -24.285 bonds (distance) P-C4' energy: -26.706 flat angles C4'-P-C4' energy: -33.033 flat angles P-C4'-P energy: -22.901 tors. eta vs tors. theta energy: -41.720 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -568.668030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.668030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.139128 (E_RNA) where: Base-Base interactions energy: -416.113 where: short stacking energy: -162.527 Base-Backbone interact. energy: -0.003 local terms energy: -155.168548 where: bonds (distance) C4'-P energy: -23.210 bonds (distance) P-C4' energy: -26.419 flat angles C4'-P-C4' energy: -31.002 flat angles P-C4'-P energy: -23.981 tors. eta vs tors. theta energy: -50.557 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.146 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -507.390826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.390826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.605948 (E_RNA) where: Base-Base interactions energy: -381.789 where: short stacking energy: -133.076 Base-Backbone interact. energy: 1.357 local terms energy: -127.174063 where: bonds (distance) C4'-P energy: -16.275 bonds (distance) P-C4' energy: -25.190 flat angles C4'-P-C4' energy: -28.138 flat angles P-C4'-P energy: -17.326 tors. eta vs tors. theta energy: -40.244 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -400.061294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.061294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.111885 (E_RNA) where: Base-Base interactions energy: -301.110 where: short stacking energy: -109.787 Base-Backbone interact. energy: 3.423 local terms energy: -109.425180 where: bonds (distance) C4'-P energy: -22.433 bonds (distance) P-C4' energy: -14.984 flat angles C4'-P-C4' energy: -26.037 flat angles P-C4'-P energy: -16.829 tors. eta vs tors. theta energy: -29.143 Dist. restrs. and SS energy: 7.051 (S_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: -502.699945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.699945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.123341 (E_RNA) where: Base-Base interactions energy: -374.760 where: short stacking energy: -142.777 Base-Backbone interact. energy: -0.633 local terms energy: -128.730455 where: bonds (distance) C4'-P energy: -15.923 bonds (distance) P-C4' energy: -24.047 flat angles C4'-P-C4' energy: -29.696 flat angles P-C4'-P energy: -20.542 tors. eta vs tors. theta energy: -38.522 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: 10 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -606.920047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.920047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.156278 (E_RNA) where: Base-Base interactions energy: -451.308 where: short stacking energy: -175.811 Base-Backbone interact. energy: -0.001 local terms energy: -156.003782 where: bonds (distance) C4'-P energy: -20.670 bonds (distance) P-C4' energy: -26.980 flat angles C4'-P-C4' energy: -32.797 flat angles P-C4'-P energy: -25.139 tors. eta vs tors. theta energy: -50.418 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -605.730294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.730294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.103328 (E_RNA) where: Base-Base interactions energy: -446.518 where: short stacking energy: -171.712 Base-Backbone interact. energy: -0.002 local terms energy: -159.583911 where: bonds (distance) C4'-P energy: -30.073 bonds (distance) P-C4' energy: -27.011 flat angles C4'-P-C4' energy: -29.596 flat angles P-C4'-P energy: -22.409 tors. eta vs tors. theta energy: -50.496 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -589.199981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.199981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.429145 (E_RNA) where: Base-Base interactions energy: -430.928 where: short stacking energy: -162.452 Base-Backbone interact. energy: -0.593 local terms energy: -157.908848 where: bonds (distance) C4'-P energy: -25.785 bonds (distance) P-C4' energy: -25.483 flat angles C4'-P-C4' energy: -33.171 flat angles P-C4'-P energy: -23.465 tors. eta vs tors. theta energy: -50.004 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: 3 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -585.026043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.026043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.080281 (E_RNA) where: Base-Base interactions energy: -428.641 where: short stacking energy: -161.773 Base-Backbone interact. energy: -0.626 local terms energy: -155.813781 where: bonds (distance) C4'-P energy: -27.491 bonds (distance) P-C4' energy: -24.390 flat angles C4'-P-C4' energy: -33.135 flat angles P-C4'-P energy: -23.311 tors. eta vs tors. theta energy: -47.487 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -571.868019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.868019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.184379 (E_RNA) where: Base-Base interactions energy: -428.895 where: short stacking energy: -164.117 Base-Backbone interact. energy: -1.464 local terms energy: -141.826246 where: bonds (distance) C4'-P energy: -24.500 bonds (distance) P-C4' energy: -20.491 flat angles C4'-P-C4' energy: -27.975 flat angles P-C4'-P energy: -24.315 tors. eta vs tors. theta energy: -44.545 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: 1 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -581.093659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.093659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.353574 (E_RNA) where: Base-Base interactions energy: -426.022 where: short stacking energy: -163.437 Base-Backbone interact. energy: -0.007 local terms energy: -155.324926 where: bonds (distance) C4'-P energy: -26.844 bonds (distance) P-C4' energy: -24.847 flat angles C4'-P-C4' energy: -31.611 flat angles P-C4'-P energy: -23.808 tors. eta vs tors. theta energy: -48.216 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -526.615270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.615270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.093707 (E_RNA) where: Base-Base interactions energy: -389.649 where: short stacking energy: -137.015 Base-Backbone interact. energy: 0.570 local terms energy: -138.015474 where: bonds (distance) C4'-P energy: -18.563 bonds (distance) P-C4' energy: -32.327 flat angles C4'-P-C4' energy: -29.774 flat angles P-C4'-P energy: -19.440 tors. eta vs tors. theta energy: -37.911 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: 7 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -494.176616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.176616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.600257 (E_RNA) where: Base-Base interactions energy: -356.450 where: short stacking energy: -136.854 Base-Backbone interact. energy: -0.598 local terms energy: -138.551962 where: bonds (distance) C4'-P energy: -23.638 bonds (distance) P-C4' energy: -31.696 flat angles C4'-P-C4' energy: -27.975 flat angles P-C4'-P energy: -17.491 tors. eta vs tors. theta energy: -37.752 Dist. restrs. and SS energy: 1.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -402.011197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.011197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.179970 (E_RNA) where: Base-Base interactions energy: -296.124 where: short stacking energy: -104.820 Base-Backbone interact. energy: 0.505 local terms energy: -110.560590 where: bonds (distance) C4'-P energy: -21.179 bonds (distance) P-C4' energy: -21.858 flat angles C4'-P-C4' energy: -26.242 flat angles P-C4'-P energy: -13.664 tors. eta vs tors. theta energy: -27.618 Dist. restrs. and SS energy: 4.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -483.036384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.036384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.373176 (E_RNA) where: Base-Base interactions energy: -361.831 where: short stacking energy: -137.292 Base-Backbone interact. energy: -0.083 local terms energy: -125.459909 where: bonds (distance) C4'-P energy: -23.057 bonds (distance) P-C4' energy: -26.895 flat angles C4'-P-C4' energy: -19.988 flat angles P-C4'-P energy: -16.721 tors. eta vs tors. theta energy: -38.798 Dist. restrs. and SS energy: 4.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -612.141781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.141781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.430920 (E_RNA) where: Base-Base interactions energy: -439.514 where: short stacking energy: -174.903 Base-Backbone interact. energy: -0.003 local terms energy: -172.914205 where: bonds (distance) C4'-P energy: -30.231 bonds (distance) P-C4' energy: -29.310 flat angles C4'-P-C4' energy: -33.856 flat angles P-C4'-P energy: -26.594 tors. eta vs tors. theta energy: -52.923 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -596.642685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.642685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.083817 (E_RNA) where: Base-Base interactions energy: -433.782 where: short stacking energy: -167.144 Base-Backbone interact. energy: -0.001 local terms energy: -163.300117 where: bonds (distance) C4'-P energy: -25.742 bonds (distance) P-C4' energy: -30.695 flat angles C4'-P-C4' energy: -32.255 flat angles P-C4'-P energy: -23.488 tors. eta vs tors. theta energy: -51.119 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: 3 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -601.878632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.878632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.088184 (E_RNA) where: Base-Base interactions energy: -436.514 where: short stacking energy: -163.761 Base-Backbone interact. energy: -0.001 local terms energy: -165.573276 where: bonds (distance) C4'-P energy: -24.047 bonds (distance) P-C4' energy: -29.449 flat angles C4'-P-C4' energy: -32.944 flat angles P-C4'-P energy: -26.910 tors. eta vs tors. theta energy: -52.224 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: 6 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -595.512904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.512904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.781586 (E_RNA) where: Base-Base interactions energy: -433.828 where: short stacking energy: -167.477 Base-Backbone interact. energy: -0.124 local terms energy: -161.830319 where: bonds (distance) C4'-P energy: -29.638 bonds (distance) P-C4' energy: -27.113 flat angles C4'-P-C4' energy: -29.798 flat angles P-C4'-P energy: -23.274 tors. eta vs tors. theta energy: -52.006 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: 1 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -587.893194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.893194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.160678 (E_RNA) where: Base-Base interactions energy: -428.911 where: short stacking energy: -168.719 Base-Backbone interact. energy: -0.000 local terms energy: -159.249330 where: bonds (distance) C4'-P energy: -22.188 bonds (distance) P-C4' energy: -24.853 flat angles C4'-P-C4' energy: -34.910 flat angles P-C4'-P energy: -27.376 tors. eta vs tors. theta energy: -49.923 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: 4 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -553.615642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.615642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.947470 (E_RNA) where: Base-Base interactions energy: -413.861 where: short stacking energy: -154.926 Base-Backbone interact. energy: 0.502 local terms energy: -140.588418 where: bonds (distance) C4'-P energy: -23.804 bonds (distance) P-C4' energy: -28.532 flat angles C4'-P-C4' energy: -25.707 flat angles P-C4'-P energy: -16.342 tors. eta vs tors. theta energy: -46.203 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: 7 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -501.675670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.675670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.106000 (E_RNA) where: Base-Base interactions energy: -355.743 where: short stacking energy: -129.151 Base-Backbone interact. energy: -0.926 local terms energy: -146.437449 where: bonds (distance) C4'-P energy: -30.710 bonds (distance) P-C4' energy: -27.043 flat angles C4'-P-C4' energy: -29.017 flat angles P-C4'-P energy: -21.860 tors. eta vs tors. theta energy: -37.807 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: 8, replica: 2 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -498.074961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.074961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.844736 (E_RNA) where: Base-Base interactions energy: -373.003 where: short stacking energy: -134.721 Base-Backbone interact. energy: 0.195 local terms energy: -132.037013 where: bonds (distance) C4'-P energy: -19.358 bonds (distance) P-C4' energy: -22.599 flat angles C4'-P-C4' energy: -28.141 flat angles P-C4'-P energy: -20.539 tors. eta vs tors. theta energy: -41.400 Dist. restrs. and SS energy: 6.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -497.944253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.944253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.344383 (E_RNA) where: Base-Base interactions energy: -368.927 where: short stacking energy: -130.275 Base-Backbone interact. energy: 0.353 local terms energy: -129.770316 where: bonds (distance) C4'-P energy: -20.260 bonds (distance) P-C4' energy: -26.545 flat angles C4'-P-C4' energy: -24.620 flat angles P-C4'-P energy: -17.851 tors. eta vs tors. theta energy: -40.494 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -382.840820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.840820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.397309 (E_RNA) where: Base-Base interactions energy: -278.455 where: short stacking energy: -100.517 Base-Backbone interact. energy: -0.424 local terms energy: -108.517937 where: bonds (distance) C4'-P energy: -26.204 bonds (distance) P-C4' energy: -22.204 flat angles C4'-P-C4' energy: -19.068 flat angles P-C4'-P energy: -13.689 tors. eta vs tors. theta energy: -27.353 Dist. restrs. and SS energy: 4.556 (S_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: 91 Temperature: 0.900000 Total energy: -611.903464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.903464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.137854 (E_RNA) where: Base-Base interactions energy: -445.180 where: short stacking energy: -174.330 Base-Backbone interact. energy: -0.005 local terms energy: -166.952762 where: bonds (distance) C4'-P energy: -32.408 bonds (distance) P-C4' energy: -28.006 flat angles C4'-P-C4' energy: -32.468 flat angles P-C4'-P energy: -22.295 tors. eta vs tors. theta energy: -51.776 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: 10 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -605.801138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.801138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.190150 (E_RNA) where: Base-Base interactions energy: -441.951 where: short stacking energy: -172.528 Base-Backbone interact. energy: -0.001 local terms energy: -164.238487 where: bonds (distance) C4'-P energy: -27.630 bonds (distance) P-C4' energy: -28.203 flat angles C4'-P-C4' energy: -32.805 flat angles P-C4'-P energy: -23.652 tors. eta vs tors. theta energy: -51.947 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -602.721655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.721655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.890874 (E_RNA) where: Base-Base interactions energy: -437.725 where: short stacking energy: -169.910 Base-Backbone interact. energy: -0.001 local terms energy: -165.165074 where: bonds (distance) C4'-P energy: -24.431 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -34.930 flat angles P-C4'-P energy: -25.987 tors. eta vs tors. theta energy: -53.094 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -588.116986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.116986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.306507 (E_RNA) where: Base-Base interactions energy: -432.289 where: short stacking energy: -169.479 Base-Backbone interact. energy: -0.003 local terms energy: -156.297452 where: bonds (distance) C4'-P energy: -26.706 bonds (distance) P-C4' energy: -23.057 flat angles C4'-P-C4' energy: -29.991 flat angles P-C4'-P energy: -24.657 tors. eta vs tors. theta energy: -51.887 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.283 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -575.563359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.563359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.021425 (E_RNA) where: Base-Base interactions energy: -414.298 where: short stacking energy: -155.738 Base-Backbone interact. energy: -0.001 local terms energy: -161.722362 where: bonds (distance) C4'-P energy: -26.713 bonds (distance) P-C4' energy: -26.580 flat angles C4'-P-C4' energy: -34.159 flat angles P-C4'-P energy: -23.084 tors. eta vs tors. theta energy: -51.187 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: 4 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -560.657387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.657387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.924982 (E_RNA) where: Base-Base interactions energy: -411.036 where: short stacking energy: -150.783 Base-Backbone interact. energy: -0.827 local terms energy: -149.272270 where: bonds (distance) C4'-P energy: -23.895 bonds (distance) P-C4' energy: -33.380 flat angles C4'-P-C4' energy: -27.400 flat angles P-C4'-P energy: -20.053 tors. eta vs tors. theta energy: -44.545 Dist. restrs. and SS energy: 0.268 (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: 7 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -505.120179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.120179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.778995 (E_RNA) where: Base-Base interactions energy: -375.311 where: short stacking energy: -144.960 Base-Backbone interact. energy: 2.460 local terms energy: -134.928001 where: bonds (distance) C4'-P energy: -19.681 bonds (distance) P-C4' energy: -29.386 flat angles C4'-P-C4' energy: -24.989 flat angles P-C4'-P energy: -23.774 tors. eta vs tors. theta energy: -37.097 Dist. restrs. and SS energy: 2.659 (S_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: 91 Temperature: 1.250000 Total energy: -505.348873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.348873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.160677 (E_RNA) where: Base-Base interactions energy: -377.072 where: short stacking energy: -136.873 Base-Backbone interact. energy: -0.746 local terms energy: -129.342906 where: bonds (distance) C4'-P energy: -23.697 bonds (distance) P-C4' energy: -19.672 flat angles C4'-P-C4' energy: -28.334 flat angles P-C4'-P energy: -16.705 tors. eta vs tors. theta energy: -40.935 Dist. restrs. and SS energy: 1.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -511.231258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.231258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.053354 (E_RNA) where: Base-Base interactions energy: -378.059 where: short stacking energy: -151.059 Base-Backbone interact. energy: 2.528 local terms energy: -136.522947 where: bonds (distance) C4'-P energy: -27.836 bonds (distance) P-C4' energy: -21.591 flat angles C4'-P-C4' energy: -28.518 flat angles P-C4'-P energy: -17.873 tors. eta vs tors. theta energy: -40.704 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: 8 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -391.344372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.344372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.755757 (E_RNA) where: Base-Base interactions energy: -285.014 where: short stacking energy: -89.967 Base-Backbone interact. energy: -0.908 local terms energy: -107.834048 where: bonds (distance) C4'-P energy: -25.432 bonds (distance) P-C4' energy: -24.632 flat angles C4'-P-C4' energy: -23.428 flat angles P-C4'-P energy: -10.511 tors. eta vs tors. theta energy: -23.830 Dist. restrs. and SS energy: 2.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -601.911821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.911821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.049521 (E_RNA) where: Base-Base interactions energy: -446.760 where: short stacking energy: -173.116 Base-Backbone interact. energy: -0.002 local terms energy: -155.287490 where: bonds (distance) C4'-P energy: -22.222 bonds (distance) P-C4' energy: -29.760 flat angles C4'-P-C4' energy: -30.887 flat angles P-C4'-P energy: -23.840 tors. eta vs tors. theta energy: -48.579 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -601.374489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.374489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.486319 (E_RNA) where: Base-Base interactions energy: -441.025 where: short stacking energy: -172.208 Base-Backbone interact. energy: -0.371 local terms energy: -160.090367 where: bonds (distance) C4'-P energy: -23.118 bonds (distance) P-C4' energy: -30.886 flat angles C4'-P-C4' energy: -30.745 flat angles P-C4'-P energy: -24.276 tors. eta vs tors. theta energy: -51.065 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: 1 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -601.871704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.871704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.038474 (E_RNA) where: Base-Base interactions energy: -436.516 where: short stacking energy: -171.059 Base-Backbone interact. energy: -0.006 local terms energy: -168.075862 where: bonds (distance) C4'-P energy: -28.755 bonds (distance) P-C4' energy: -30.652 flat angles C4'-P-C4' energy: -33.421 flat angles P-C4'-P energy: -22.582 tors. eta vs tors. theta energy: -52.666 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.559 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -582.674589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.674589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.802542 (E_RNA) where: Base-Base interactions energy: -433.879 where: short stacking energy: -165.199 Base-Backbone interact. energy: -0.011 local terms energy: -148.912559 where: bonds (distance) C4'-P energy: -28.105 bonds (distance) P-C4' energy: -24.051 flat angles C4'-P-C4' energy: -24.653 flat angles P-C4'-P energy: -23.901 tors. eta vs tors. theta energy: -48.204 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -558.657793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.657793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.872336 (E_RNA) where: Base-Base interactions energy: -407.795 where: short stacking energy: -156.867 Base-Backbone interact. energy: -0.531 local terms energy: -150.922675 where: bonds (distance) C4'-P energy: -24.341 bonds (distance) P-C4' energy: -23.995 flat angles C4'-P-C4' energy: -32.874 flat angles P-C4'-P energy: -24.768 tors. eta vs tors. theta energy: -44.945 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.376 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -572.447320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.447320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.215334 (E_RNA) where: Base-Base interactions energy: -419.418 where: short stacking energy: -162.459 Base-Backbone interact. energy: -0.848 local terms energy: -152.949985 where: bonds (distance) C4'-P energy: -26.806 bonds (distance) P-C4' energy: -25.117 flat angles C4'-P-C4' energy: -32.026 flat angles P-C4'-P energy: -22.613 tors. eta vs tors. theta energy: -46.387 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -506.259346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.259346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.464774 (E_RNA) where: Base-Base interactions energy: -379.895 where: short stacking energy: -144.877 Base-Backbone interact. energy: -0.027 local terms energy: -129.543058 where: bonds (distance) C4'-P energy: -19.157 bonds (distance) P-C4' energy: -28.902 flat angles C4'-P-C4' energy: -24.936 flat angles P-C4'-P energy: -18.326 tors. eta vs tors. theta energy: -38.222 Dist. restrs. and SS energy: 3.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -492.730506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.730506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.260032 (E_RNA) where: Base-Base interactions energy: -364.989 where: short stacking energy: -131.501 Base-Backbone interact. energy: -0.968 local terms energy: -127.302862 where: bonds (distance) C4'-P energy: -24.528 bonds (distance) P-C4' energy: -24.761 flat angles C4'-P-C4' energy: -22.662 flat angles P-C4'-P energy: -18.592 tors. eta vs tors. theta energy: -36.761 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -405.956418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.956418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.717446 (E_RNA) where: Base-Base interactions energy: -296.899 where: short stacking energy: -105.592 Base-Backbone interact. energy: 0.383 local terms energy: -113.201464 where: bonds (distance) C4'-P energy: -25.617 bonds (distance) P-C4' energy: -19.727 flat angles C4'-P-C4' energy: -25.370 flat angles P-C4'-P energy: -13.345 tors. eta vs tors. theta energy: -29.142 Dist. restrs. and SS energy: 3.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -504.615745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.615745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.234917 (E_RNA) where: Base-Base interactions energy: -376.754 where: short stacking energy: -135.850 Base-Backbone interact. energy: 1.179 local terms energy: -129.659967 where: bonds (distance) C4'-P energy: -22.104 bonds (distance) P-C4' energy: -21.759 flat angles C4'-P-C4' energy: -24.988 flat angles P-C4'-P energy: -20.939 tors. eta vs tors. theta energy: -39.871 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: 10 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -616.893324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.893324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.969037 (E_RNA) where: Base-Base interactions energy: -457.039 where: short stacking energy: -177.418 Base-Backbone interact. energy: -0.239 local terms energy: -160.308045 where: bonds (distance) C4'-P energy: -28.891 bonds (distance) P-C4' energy: -25.423 flat angles C4'-P-C4' energy: -32.348 flat angles P-C4'-P energy: -20.697 tors. eta vs tors. theta energy: -52.948 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.617 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -620.308606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.308606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.383712 (E_RNA) where: Base-Base interactions energy: -451.554 where: short stacking energy: -175.211 Base-Backbone interact. energy: -0.001 local terms energy: -168.829323 where: bonds (distance) C4'-P energy: -30.775 bonds (distance) P-C4' energy: -25.098 flat angles C4'-P-C4' energy: -34.842 flat angles P-C4'-P energy: -25.776 tors. eta vs tors. theta energy: -52.338 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -592.821845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.821845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.201624 (E_RNA) where: Base-Base interactions energy: -429.183 where: short stacking energy: -166.125 Base-Backbone interact. energy: -0.081 local terms energy: -164.351057 where: bonds (distance) C4'-P energy: -28.945 bonds (distance) P-C4' energy: -30.597 flat angles C4'-P-C4' energy: -33.280 flat angles P-C4'-P energy: -22.448 tors. eta vs tors. theta energy: -49.081 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.413 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -574.823640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.823640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.194365 (E_RNA) where: Base-Base interactions energy: -423.718 where: short stacking energy: -163.333 Base-Backbone interact. energy: -0.161 local terms energy: -151.314567 where: bonds (distance) C4'-P energy: -22.425 bonds (distance) P-C4' energy: -31.391 flat angles C4'-P-C4' energy: -33.273 flat angles P-C4'-P energy: -15.337 tors. eta vs tors. theta energy: -48.888 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: 4 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -568.523943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.523943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.652050 (E_RNA) where: Base-Base interactions energy: -434.886 where: short stacking energy: -168.597 Base-Backbone interact. energy: -0.305 local terms energy: -134.210795 where: bonds (distance) C4'-P energy: -16.254 bonds (distance) P-C4' energy: -24.756 flat angles C4'-P-C4' energy: -28.075 flat angles P-C4'-P energy: -19.990 tors. eta vs tors. theta energy: -45.136 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.750 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -522.530886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.530886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.127096 (E_RNA) where: Base-Base interactions energy: -387.545 where: short stacking energy: -148.479 Base-Backbone interact. energy: 1.430 local terms energy: -141.011893 where: bonds (distance) C4'-P energy: -23.481 bonds (distance) P-C4' energy: -25.139 flat angles C4'-P-C4' energy: -31.730 flat angles P-C4'-P energy: -21.473 tors. eta vs tors. theta energy: -39.188 Dist. restrs. and SS energy: 4.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -569.989324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.989324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.381715 (E_RNA) where: Base-Base interactions energy: -415.085 where: short stacking energy: -155.499 Base-Backbone interact. energy: -0.001 local terms energy: -155.296022 where: bonds (distance) C4'-P energy: -17.339 bonds (distance) P-C4' energy: -32.633 flat angles C4'-P-C4' energy: -29.762 flat angles P-C4'-P energy: -25.349 tors. eta vs tors. theta energy: -50.214 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: 93 Temperature: 1.250000 Total energy: -506.380328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.380328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.189374 (E_RNA) where: Base-Base interactions energy: -379.474 where: short stacking energy: -143.565 Base-Backbone interact. energy: -0.217 local terms energy: -130.498395 where: bonds (distance) C4'-P energy: -21.888 bonds (distance) P-C4' energy: -20.978 flat angles C4'-P-C4' energy: -28.604 flat angles P-C4'-P energy: -19.874 tors. eta vs tors. theta energy: -39.155 Dist. restrs. and SS energy: 3.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -416.273812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.273812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.609343 (E_RNA) where: Base-Base interactions energy: -296.667 where: short stacking energy: -107.723 Base-Backbone interact. energy: -0.309 local terms energy: -123.634138 where: bonds (distance) C4'-P energy: -30.415 bonds (distance) P-C4' energy: -21.577 flat angles C4'-P-C4' energy: -25.389 flat angles P-C4'-P energy: -17.415 tors. eta vs tors. theta energy: -28.837 Dist. restrs. and SS energy: 4.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -476.197996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.197996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.311675 (E_RNA) where: Base-Base interactions energy: -360.519 where: short stacking energy: -128.901 Base-Backbone interact. energy: 1.424 local terms energy: -121.216717 where: bonds (distance) C4'-P energy: -18.262 bonds (distance) P-C4' energy: -28.817 flat angles C4'-P-C4' energy: -23.457 flat angles P-C4'-P energy: -13.891 tors. eta vs tors. theta energy: -36.790 Dist. restrs. and SS energy: 4.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -605.901571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.901571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.085862 (E_RNA) where: Base-Base interactions energy: -448.138 where: short stacking energy: -175.562 Base-Backbone interact. energy: 0.235 local terms energy: -158.182939 where: bonds (distance) C4'-P energy: -26.502 bonds (distance) P-C4' energy: -29.790 flat angles C4'-P-C4' energy: -29.976 flat angles P-C4'-P energy: -22.672 tors. eta vs tors. theta energy: -49.243 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: 2, replica: 10 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -601.161992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.161992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.310777 (E_RNA) where: Base-Base interactions energy: -436.217 where: short stacking energy: -166.310 Base-Backbone interact. energy: -0.001 local terms energy: -165.092637 where: bonds (distance) C4'-P energy: -30.681 bonds (distance) P-C4' energy: -30.902 flat angles C4'-P-C4' energy: -31.712 flat angles P-C4'-P energy: -21.975 tors. eta vs tors. theta energy: -49.823 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -587.160430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.160430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.425727 (E_RNA) where: Base-Base interactions energy: -422.977 where: short stacking energy: -163.837 Base-Backbone interact. energy: -0.244 local terms energy: -165.005824 where: bonds (distance) C4'-P energy: -27.452 bonds (distance) P-C4' energy: -31.604 flat angles C4'-P-C4' energy: -31.306 flat angles P-C4'-P energy: -25.251 tors. eta vs tors. theta energy: -49.392 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.801 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -597.328664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.328664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.478344 (E_RNA) where: Base-Base interactions energy: -433.723 where: short stacking energy: -164.566 Base-Backbone interact. energy: -0.001 local terms energy: -165.317795 where: bonds (distance) C4'-P energy: -32.784 bonds (distance) P-C4' energy: -25.438 flat angles C4'-P-C4' energy: -33.105 flat angles P-C4'-P energy: -24.338 tors. eta vs tors. theta energy: -49.653 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.563 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -569.240320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.240320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.742354 (E_RNA) where: Base-Base interactions energy: -414.686 where: short stacking energy: -154.748 Base-Backbone interact. energy: -0.254 local terms energy: -154.835635 where: bonds (distance) C4'-P energy: -23.972 bonds (distance) P-C4' energy: -28.593 flat angles C4'-P-C4' energy: -32.673 flat angles P-C4'-P energy: -22.248 tors. eta vs tors. theta energy: -47.351 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -531.451368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.451368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.205055 (E_RNA) where: Base-Base interactions energy: -394.432 where: short stacking energy: -145.954 Base-Backbone interact. energy: 0.291 local terms energy: -138.064530 where: bonds (distance) C4'-P energy: -28.239 bonds (distance) P-C4' energy: -17.481 flat angles C4'-P-C4' energy: -29.721 flat angles P-C4'-P energy: -22.279 tors. eta vs tors. theta energy: -40.345 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: 6 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -574.077485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.077485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.452006 (E_RNA) where: Base-Base interactions energy: -425.494 where: short stacking energy: -163.097 Base-Backbone interact. energy: -0.041 local terms energy: -148.916283 where: bonds (distance) C4'-P energy: -29.606 bonds (distance) P-C4' energy: -21.744 flat angles C4'-P-C4' energy: -27.118 flat angles P-C4'-P energy: -20.863 tors. eta vs tors. theta energy: -49.585 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: 7 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -500.085327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.085327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.323292 (E_RNA) where: Base-Base interactions energy: -370.766 where: short stacking energy: -138.976 Base-Backbone interact. energy: -0.262 local terms energy: -132.295357 where: bonds (distance) C4'-P energy: -22.027 bonds (distance) P-C4' energy: -25.013 flat angles C4'-P-C4' energy: -21.293 flat angles P-C4'-P energy: -24.730 tors. eta vs tors. theta energy: -39.232 Dist. restrs. and SS energy: 3.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -496.493978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.493978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.073333 (E_RNA) where: Base-Base interactions energy: -368.944 where: short stacking energy: -138.389 Base-Backbone interact. energy: -0.206 local terms energy: -130.923576 where: bonds (distance) C4'-P energy: -23.114 bonds (distance) P-C4' energy: -24.708 flat angles C4'-P-C4' energy: -23.795 flat angles P-C4'-P energy: -18.330 tors. eta vs tors. theta energy: -40.978 Dist. restrs. and SS energy: 3.579 (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: 8 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -406.980293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.980293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.184627 (E_RNA) where: Base-Base interactions energy: -302.856 where: short stacking energy: -107.638 Base-Backbone interact. energy: 0.465 local terms energy: -110.793311 where: bonds (distance) C4'-P energy: -19.997 bonds (distance) P-C4' energy: -25.824 flat angles C4'-P-C4' energy: -29.043 flat angles P-C4'-P energy: -14.470 tors. eta vs tors. theta energy: -21.459 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: 1, replica: 5 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -607.290850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.290850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.543235 (E_RNA) where: Base-Base interactions energy: -437.449 where: short stacking energy: -168.246 Base-Backbone interact. energy: -0.001 local terms energy: -170.093631 where: bonds (distance) C4'-P energy: -29.550 bonds (distance) P-C4' energy: -27.873 flat angles C4'-P-C4' energy: -37.376 flat angles P-C4'-P energy: -23.862 tors. eta vs tors. theta energy: -51.432 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -593.150738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.150738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.385829 (E_RNA) where: Base-Base interactions energy: -428.487 where: short stacking energy: -167.004 Base-Backbone interact. energy: -0.009 local terms energy: -164.891845 where: bonds (distance) C4'-P energy: -28.343 bonds (distance) P-C4' energy: -31.822 flat angles C4'-P-C4' energy: -34.005 flat angles P-C4'-P energy: -19.478 tors. eta vs tors. theta energy: -51.244 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -590.473288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.473288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.824259 (E_RNA) where: Base-Base interactions energy: -432.058 where: short stacking energy: -164.644 Base-Backbone interact. energy: -0.001 local terms energy: -160.943482 where: bonds (distance) C4'-P energy: -23.314 bonds (distance) P-C4' energy: -29.521 flat angles C4'-P-C4' energy: -33.275 flat angles P-C4'-P energy: -22.742 tors. eta vs tors. theta energy: -52.091 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.178 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -586.872035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.872035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.001615 (E_RNA) where: Base-Base interactions energy: -430.557 where: short stacking energy: -162.937 Base-Backbone interact. energy: -0.002 local terms energy: -157.884519 where: bonds (distance) C4'-P energy: -23.362 bonds (distance) P-C4' energy: -26.858 flat angles C4'-P-C4' energy: -30.702 flat angles P-C4'-P energy: -26.696 tors. eta vs tors. theta energy: -50.267 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.442 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -562.615530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.615530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.124304 (E_RNA) where: Base-Base interactions energy: -412.438 where: short stacking energy: -153.925 Base-Backbone interact. energy: 0.747 local terms energy: -151.433154 where: bonds (distance) C4'-P energy: -31.506 bonds (distance) P-C4' energy: -28.119 flat angles C4'-P-C4' energy: -25.940 flat angles P-C4'-P energy: -20.775 tors. eta vs tors. theta energy: -45.092 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: 6, replica: 6 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -576.284979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.284979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.857092 (E_RNA) where: Base-Base interactions energy: -426.634 where: short stacking energy: -162.406 Base-Backbone interact. energy: -0.014 local terms energy: -150.209118 where: bonds (distance) C4'-P energy: -24.653 bonds (distance) P-C4' energy: -26.814 flat angles C4'-P-C4' energy: -29.463 flat angles P-C4'-P energy: -19.602 tors. eta vs tors. theta energy: -49.677 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -530.188961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.188961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.195375 (E_RNA) where: Base-Base interactions energy: -387.625 where: short stacking energy: -147.175 Base-Backbone interact. energy: -0.292 local terms energy: -144.278968 where: bonds (distance) C4'-P energy: -27.245 bonds (distance) P-C4' energy: -26.937 flat angles C4'-P-C4' energy: -29.484 flat angles P-C4'-P energy: -20.016 tors. eta vs tors. theta energy: -40.597 Dist. restrs. and SS energy: 2.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -508.449913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.449913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.545601 (E_RNA) where: Base-Base interactions energy: -377.776 where: short stacking energy: -139.990 Base-Backbone interact. energy: -1.113 local terms energy: -133.656144 where: bonds (distance) C4'-P energy: -23.019 bonds (distance) P-C4' energy: -27.366 flat angles C4'-P-C4' energy: -29.066 flat angles P-C4'-P energy: -12.579 tors. eta vs tors. theta energy: -41.626 Dist. restrs. and SS energy: 4.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -475.922549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.922549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.250847 (E_RNA) where: Base-Base interactions energy: -352.568 where: short stacking energy: -127.907 Base-Backbone interact. energy: 0.868 local terms energy: -127.550494 where: bonds (distance) C4'-P energy: -23.613 bonds (distance) P-C4' energy: -20.061 flat angles C4'-P-C4' energy: -28.900 flat angles P-C4'-P energy: -20.880 tors. eta vs tors. theta energy: -34.098 Dist. restrs. and SS energy: 3.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -386.787641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.787641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.985163 (E_RNA) where: Base-Base interactions energy: -271.554 where: short stacking energy: -112.409 Base-Backbone interact. energy: -0.259 local terms energy: -123.172545 where: bonds (distance) C4'-P energy: -22.006 bonds (distance) P-C4' energy: -24.374 flat angles C4'-P-C4' energy: -24.661 flat angles P-C4'-P energy: -19.073 tors. eta vs tors. theta energy: -33.059 Dist. restrs. and SS energy: 8.198 (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: 96 Temperature: 0.900000 Total energy: -612.810160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.810160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.870608 (E_RNA) where: Base-Base interactions energy: -439.257 where: short stacking energy: -172.999 Base-Backbone interact. energy: -0.001 local terms energy: -173.612837 where: bonds (distance) C4'-P energy: -29.361 bonds (distance) P-C4' energy: -30.548 flat angles C4'-P-C4' energy: -33.312 flat angles P-C4'-P energy: -29.049 tors. eta vs tors. theta energy: -51.343 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: 3 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -601.178405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.178405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.256922 (E_RNA) where: Base-Base interactions energy: -445.343 where: short stacking energy: -170.968 Base-Backbone interact. energy: -0.001 local terms energy: -156.538285 where: bonds (distance) C4'-P energy: -21.830 bonds (distance) P-C4' energy: -26.216 flat angles C4'-P-C4' energy: -34.522 flat angles P-C4'-P energy: -25.740 tors. eta vs tors. theta energy: -48.230 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.625 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -606.825042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.825042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.992359 (E_RNA) where: Base-Base interactions energy: -447.044 where: short stacking energy: -170.471 Base-Backbone interact. energy: -0.041 local terms energy: -162.328880 where: bonds (distance) C4'-P energy: -28.706 bonds (distance) P-C4' energy: -28.327 flat angles C4'-P-C4' energy: -28.698 flat angles P-C4'-P energy: -24.582 tors. eta vs tors. theta energy: -52.016 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.422 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -583.884779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.884779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.260822 (E_RNA) where: Base-Base interactions energy: -428.173 where: short stacking energy: -162.668 Base-Backbone interact. energy: -0.002 local terms energy: -157.195187 where: bonds (distance) C4'-P energy: -23.868 bonds (distance) P-C4' energy: -25.514 flat angles C4'-P-C4' energy: -33.665 flat angles P-C4'-P energy: -23.407 tors. eta vs tors. theta energy: -50.741 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.110 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -587.906999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.906999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.105224 (E_RNA) where: Base-Base interactions energy: -430.211 where: short stacking energy: -165.872 Base-Backbone interact. energy: -0.043 local terms energy: -157.850852 where: bonds (distance) C4'-P energy: -30.234 bonds (distance) P-C4' energy: -22.604 flat angles C4'-P-C4' energy: -32.362 flat angles P-C4'-P energy: -22.740 tors. eta vs tors. theta energy: -49.911 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: 4 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -559.180605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.180605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.240407 (E_RNA) where: Base-Base interactions energy: -414.840 where: short stacking energy: -159.581 Base-Backbone interact. energy: -0.890 local terms energy: -143.541921 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -27.576 flat angles C4'-P-C4' energy: -26.687 flat angles P-C4'-P energy: -22.952 tors. eta vs tors. theta energy: -42.920 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -505.119502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.119502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.771207 (E_RNA) where: Base-Base interactions energy: -380.892 where: short stacking energy: -142.234 Base-Backbone interact. energy: -0.756 local terms energy: -127.123220 where: bonds (distance) C4'-P energy: -15.304 bonds (distance) P-C4' energy: -22.551 flat angles C4'-P-C4' energy: -28.443 flat angles P-C4'-P energy: -20.323 tors. eta vs tors. theta energy: -40.503 Dist. restrs. and SS energy: 3.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -518.388660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.388660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.915602 (E_RNA) where: Base-Base interactions energy: -379.970 where: short stacking energy: -144.002 Base-Backbone interact. energy: 0.553 local terms energy: -139.498111 where: bonds (distance) C4'-P energy: -21.703 bonds (distance) P-C4' energy: -28.331 flat angles C4'-P-C4' energy: -27.597 flat angles P-C4'-P energy: -22.623 tors. eta vs tors. theta energy: -39.245 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: 9, replica: 8 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -411.638322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.638322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.102042 (E_RNA) where: Base-Base interactions energy: -305.232 where: short stacking energy: -112.351 Base-Backbone interact. energy: -0.763 local terms energy: -112.106438 where: bonds (distance) C4'-P energy: -20.658 bonds (distance) P-C4' energy: -23.986 flat angles C4'-P-C4' energy: -20.201 flat angles P-C4'-P energy: -17.429 tors. eta vs tors. theta energy: -29.832 Dist. restrs. and SS energy: 6.464 (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: 7 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -487.428675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.428675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.774922 (E_RNA) where: Base-Base interactions energy: -361.056 where: short stacking energy: -130.688 Base-Backbone interact. energy: -0.199 local terms energy: -127.519680 where: bonds (distance) C4'-P energy: -25.479 bonds (distance) P-C4' energy: -16.502 flat angles C4'-P-C4' energy: -26.909 flat angles P-C4'-P energy: -20.743 tors. eta vs tors. theta energy: -37.887 Dist. restrs. and SS energy: 1.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -611.250859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.250859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.337884 (E_RNA) where: Base-Base interactions energy: -449.695 where: short stacking energy: -171.316 Base-Backbone interact. energy: -0.041 local terms energy: -161.601523 where: bonds (distance) C4'-P energy: -25.204 bonds (distance) P-C4' energy: -22.257 flat angles C4'-P-C4' energy: -33.803 flat angles P-C4'-P energy: -29.148 tors. eta vs tors. theta energy: -51.190 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -606.233159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.233159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.502760 (E_RNA) where: Base-Base interactions energy: -446.916 where: short stacking energy: -172.603 Base-Backbone interact. energy: -0.007 local terms energy: -159.579979 where: bonds (distance) C4'-P energy: -26.400 bonds (distance) P-C4' energy: -25.690 flat angles C4'-P-C4' energy: -29.172 flat angles P-C4'-P energy: -26.555 tors. eta vs tors. theta energy: -51.763 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -598.792817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.792817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.946635 (E_RNA) where: Base-Base interactions energy: -446.016 where: short stacking energy: -172.306 Base-Backbone interact. energy: -0.002 local terms energy: -152.929075 where: bonds (distance) C4'-P energy: -23.979 bonds (distance) P-C4' energy: -27.426 flat angles C4'-P-C4' energy: -29.737 flat angles P-C4'-P energy: -22.003 tors. eta vs tors. theta energy: -49.784 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: 6 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -592.292992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.292992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.415390 (E_RNA) where: Base-Base interactions energy: -435.487 where: short stacking energy: -169.097 Base-Backbone interact. energy: -0.005 local terms energy: -156.922813 where: bonds (distance) C4'-P energy: -25.082 bonds (distance) P-C4' energy: -29.324 flat angles C4'-P-C4' energy: -32.003 flat angles P-C4'-P energy: -22.627 tors. eta vs tors. theta energy: -47.887 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: 1 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -576.604806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.604806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.912327 (E_RNA) where: Base-Base interactions energy: -431.702 where: short stacking energy: -164.638 Base-Backbone interact. energy: -0.002 local terms energy: -147.764950 where: bonds (distance) C4'-P energy: -23.594 bonds (distance) P-C4' energy: -22.244 flat angles C4'-P-C4' energy: -29.195 flat angles P-C4'-P energy: -21.651 tors. eta vs tors. theta energy: -51.082 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.556 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -563.744725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.744725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.112988 (E_RNA) where: Base-Base interactions energy: -419.565 where: short stacking energy: -158.120 Base-Backbone interact. energy: -1.102 local terms energy: -143.723197 where: bonds (distance) C4'-P energy: -23.274 bonds (distance) P-C4' energy: -18.850 flat angles C4'-P-C4' energy: -31.696 flat angles P-C4'-P energy: -22.894 tors. eta vs tors. theta energy: -47.009 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -510.622366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.622366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.652570 (E_RNA) where: Base-Base interactions energy: -375.766 where: short stacking energy: -136.208 Base-Backbone interact. energy: -0.411 local terms energy: -137.475147 where: bonds (distance) C4'-P energy: -25.466 bonds (distance) P-C4' energy: -17.290 flat angles C4'-P-C4' energy: -29.576 flat angles P-C4'-P energy: -25.735 tors. eta vs tors. theta energy: -39.408 Dist. restrs. and SS energy: 3.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -498.168657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.168657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.645366 (E_RNA) where: Base-Base interactions energy: -367.286 where: short stacking energy: -144.294 Base-Backbone interact. energy: 7.011 local terms energy: -142.370290 where: bonds (distance) C4'-P energy: -25.711 bonds (distance) P-C4' energy: -23.395 flat angles C4'-P-C4' energy: -30.000 flat angles P-C4'-P energy: -25.748 tors. eta vs tors. theta energy: -37.517 Dist. restrs. and SS energy: 4.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -410.696658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.696658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.958267 (E_RNA) where: Base-Base interactions energy: -303.116 where: short stacking energy: -120.783 Base-Backbone interact. energy: 0.192 local terms energy: -115.916116 where: bonds (distance) C4'-P energy: -26.736 bonds (distance) P-C4' energy: -18.299 flat angles C4'-P-C4' energy: -22.776 flat angles P-C4'-P energy: -20.010 tors. eta vs tors. theta energy: -28.095 Dist. restrs. and SS energy: 7.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.882 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -491.963985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.963985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.107464 (E_RNA) where: Base-Base interactions energy: -372.658 where: short stacking energy: -136.416 Base-Backbone interact. energy: 0.390 local terms energy: -120.839634 where: bonds (distance) C4'-P energy: -17.609 bonds (distance) P-C4' energy: -25.277 flat angles C4'-P-C4' energy: -22.177 flat angles P-C4'-P energy: -21.525 tors. eta vs tors. theta energy: -34.251 Dist. restrs. and SS energy: 1.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -615.370991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.370991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.651335 (E_RNA) where: Base-Base interactions energy: -440.624 where: short stacking energy: -172.241 Base-Backbone interact. energy: -0.652 local terms energy: -174.374666 where: bonds (distance) C4'-P energy: -30.808 bonds (distance) P-C4' energy: -32.837 flat angles C4'-P-C4' energy: -33.695 flat angles P-C4'-P energy: -24.961 tors. eta vs tors. theta energy: -52.073 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: 98 Temperature: 0.950000 Total energy: -601.904028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.904028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.112174 (E_RNA) where: Base-Base interactions energy: -434.724 where: short stacking energy: -169.257 Base-Backbone interact. energy: -0.000 local terms energy: -167.387633 where: bonds (distance) C4'-P energy: -30.109 bonds (distance) P-C4' energy: -28.851 flat angles C4'-P-C4' energy: -32.174 flat angles P-C4'-P energy: -25.955 tors. eta vs tors. theta energy: -50.298 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -593.397281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.397281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.725234 (E_RNA) where: Base-Base interactions energy: -433.702 where: short stacking energy: -167.666 Base-Backbone interact. energy: -0.000 local terms energy: -160.023072 where: bonds (distance) C4'-P energy: -24.017 bonds (distance) P-C4' energy: -26.938 flat angles C4'-P-C4' energy: -35.191 flat angles P-C4'-P energy: -24.672 tors. eta vs tors. theta energy: -49.204 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -597.324198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.324198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.542693 (E_RNA) where: Base-Base interactions energy: -434.723 where: short stacking energy: -167.628 Base-Backbone interact. energy: -0.022 local terms energy: -162.797333 where: bonds (distance) C4'-P energy: -27.208 bonds (distance) P-C4' energy: -30.014 flat angles C4'-P-C4' energy: -30.376 flat angles P-C4'-P energy: -25.954 tors. eta vs tors. theta energy: -49.245 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: 5, replica: 1 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -582.946210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.946210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.409722 (E_RNA) where: Base-Base interactions energy: -428.614 where: short stacking energy: -164.855 Base-Backbone interact. energy: -0.001 local terms energy: -155.443549 where: bonds (distance) C4'-P energy: -22.856 bonds (distance) P-C4' energy: -27.277 flat angles C4'-P-C4' energy: -28.550 flat angles P-C4'-P energy: -23.913 tors. eta vs tors. theta energy: -52.847 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.649 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -556.480112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.480112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.958124 (E_RNA) where: Base-Base interactions energy: -400.488 where: short stacking energy: -150.386 Base-Backbone interact. energy: -0.707 local terms energy: -155.762984 where: bonds (distance) C4'-P energy: -26.082 bonds (distance) P-C4' energy: -30.403 flat angles C4'-P-C4' energy: -30.339 flat angles P-C4'-P energy: -24.276 tors. eta vs tors. theta energy: -44.663 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -507.424668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.424668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.644590 (E_RNA) where: Base-Base interactions energy: -384.835 where: short stacking energy: -141.315 Base-Backbone interact. energy: 1.032 local terms energy: -124.841257 where: bonds (distance) C4'-P energy: -22.595 bonds (distance) P-C4' energy: -22.685 flat angles C4'-P-C4' energy: -21.318 flat angles P-C4'-P energy: -19.968 tors. eta vs tors. theta energy: -38.276 Dist. restrs. and SS energy: 1.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -517.333541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.333541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.844617 (E_RNA) where: Base-Base interactions energy: -393.396 where: short stacking energy: -142.093 Base-Backbone interact. energy: 2.613 local terms energy: -127.061770 where: bonds (distance) C4'-P energy: -19.816 bonds (distance) P-C4' energy: -29.738 flat angles C4'-P-C4' energy: -22.992 flat angles P-C4'-P energy: -14.953 tors. eta vs tors. theta energy: -39.563 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: 98 Temperature: 1.300000 Total energy: -502.465833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.465833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.588954 (E_RNA) where: Base-Base interactions energy: -372.638 where: short stacking energy: -136.003 Base-Backbone interact. energy: 3.087 local terms energy: -134.038604 where: bonds (distance) C4'-P energy: -26.405 bonds (distance) P-C4' energy: -20.239 flat angles C4'-P-C4' energy: -27.895 flat angles P-C4'-P energy: -17.624 tors. eta vs tors. theta energy: -41.875 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: 10, replica: 8 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -429.466860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.466860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.994362 (E_RNA) where: Base-Base interactions energy: -324.511 where: short stacking energy: -115.692 Base-Backbone interact. energy: -0.118 local terms energy: -108.365431 where: bonds (distance) C4'-P energy: -24.815 bonds (distance) P-C4' energy: -18.448 flat angles C4'-P-C4' energy: -22.259 flat angles P-C4'-P energy: -14.901 tors. eta vs tors. theta energy: -27.942 Dist. restrs. and SS energy: 3.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -610.155791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.155791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.363143 (E_RNA) where: Base-Base interactions energy: -447.805 where: short stacking energy: -172.221 Base-Backbone interact. energy: -0.001 local terms energy: -163.505494 where: bonds (distance) C4'-P energy: -25.712 bonds (distance) P-C4' energy: -33.093 flat angles C4'-P-C4' energy: -30.765 flat angles P-C4'-P energy: -24.618 tors. eta vs tors. theta energy: -49.317 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.948 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -613.688222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.688222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.881786 (E_RNA) where: Base-Base interactions energy: -447.248 where: short stacking energy: -174.253 Base-Backbone interact. energy: -0.000 local terms energy: -166.633735 where: bonds (distance) C4'-P energy: -30.880 bonds (distance) P-C4' energy: -27.873 flat angles C4'-P-C4' energy: -33.535 flat angles P-C4'-P energy: -23.336 tors. eta vs tors. theta energy: -51.010 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: 6 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -581.438112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.438112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.618546 (E_RNA) where: Base-Base interactions energy: -430.979 where: short stacking energy: -165.686 Base-Backbone interact. energy: -0.011 local terms energy: -150.628505 where: bonds (distance) C4'-P energy: -20.762 bonds (distance) P-C4' energy: -26.475 flat angles C4'-P-C4' energy: -30.610 flat angles P-C4'-P energy: -25.133 tors. eta vs tors. theta energy: -47.649 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: 1 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -589.976286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.976286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.606895 (E_RNA) where: Base-Base interactions energy: -426.161 where: short stacking energy: -165.217 Base-Backbone interact. energy: -0.007 local terms energy: -164.970599 where: bonds (distance) C4'-P energy: -28.756 bonds (distance) P-C4' energy: -28.679 flat angles C4'-P-C4' energy: -29.820 flat angles P-C4'-P energy: -25.424 tors. eta vs tors. theta energy: -52.291 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.532 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -598.623474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.623474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.816524 (E_RNA) where: Base-Base interactions energy: -441.630 where: short stacking energy: -171.933 Base-Backbone interact. energy: -0.003 local terms energy: -157.183431 where: bonds (distance) C4'-P energy: -21.829 bonds (distance) P-C4' energy: -26.122 flat angles C4'-P-C4' energy: -32.308 flat angles P-C4'-P energy: -26.089 tors. eta vs tors. theta energy: -50.835 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: 4 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -565.269238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.269238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.524092 (E_RNA) where: Base-Base interactions energy: -423.241 where: short stacking energy: -162.403 Base-Backbone interact. energy: -0.363 local terms energy: -142.011004 where: bonds (distance) C4'-P energy: -23.542 bonds (distance) P-C4' energy: -21.997 flat angles C4'-P-C4' energy: -32.528 flat angles P-C4'-P energy: -17.703 tors. eta vs tors. theta energy: -46.241 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -503.937224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.937224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.400574 (E_RNA) where: Base-Base interactions energy: -374.335 where: short stacking energy: -141.638 Base-Backbone interact. energy: 0.548 local terms energy: -131.613501 where: bonds (distance) C4'-P energy: -18.042 bonds (distance) P-C4' energy: -31.149 flat angles C4'-P-C4' energy: -24.700 flat angles P-C4'-P energy: -16.957 tors. eta vs tors. theta energy: -40.766 Dist. restrs. and SS energy: 1.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -500.322507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.322507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.609497 (E_RNA) where: Base-Base interactions energy: -368.942 where: short stacking energy: -130.688 Base-Backbone interact. energy: 0.012 local terms energy: -132.678767 where: bonds (distance) C4'-P energy: -21.218 bonds (distance) P-C4' energy: -23.379 flat angles C4'-P-C4' energy: -26.657 flat angles P-C4'-P energy: -22.212 tors. eta vs tors. theta energy: -39.213 Dist. restrs. and SS energy: 1.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -507.637727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.637727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.317547 (E_RNA) where: Base-Base interactions energy: -380.491 where: short stacking energy: -139.420 Base-Backbone interact. energy: 0.925 local terms energy: -128.752362 where: bonds (distance) C4'-P energy: -21.115 bonds (distance) P-C4' energy: -24.679 flat angles C4'-P-C4' energy: -27.728 flat angles P-C4'-P energy: -18.012 tors. eta vs tors. theta energy: -37.219 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: 10, replica: 8 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -453.592558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.592558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.636814 (E_RNA) where: Base-Base interactions energy: -344.556 where: short stacking energy: -120.578 Base-Backbone interact. energy: -0.904 local terms energy: -113.176633 where: bonds (distance) C4'-P energy: -27.871 bonds (distance) P-C4' energy: -22.675 flat angles C4'-P-C4' energy: -17.090 flat angles P-C4'-P energy: -17.450 tors. eta vs tors. theta energy: -28.091 Dist. restrs. and SS energy: 5.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -611.725970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.725970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.845776 (E_RNA) where: Base-Base interactions energy: -442.484 where: short stacking energy: -169.490 Base-Backbone interact. energy: -0.001 local terms energy: -169.360824 where: bonds (distance) C4'-P energy: -30.681 bonds (distance) P-C4' energy: -31.812 flat angles C4'-P-C4' energy: -28.432 flat angles P-C4'-P energy: -27.347 tors. eta vs tors. theta energy: -51.089 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -612.486094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.486094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.768370 (E_RNA) where: Base-Base interactions energy: -443.134 where: short stacking energy: -172.215 Base-Backbone interact. energy: -0.173 local terms energy: -169.460835 where: bonds (distance) C4'-P energy: -29.630 bonds (distance) P-C4' energy: -29.415 flat angles C4'-P-C4' energy: -33.802 flat angles P-C4'-P energy: -26.979 tors. eta vs tors. theta energy: -49.634 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: 1 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -598.305066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.305066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.448989 (E_RNA) where: Base-Base interactions energy: -435.833 where: short stacking energy: -168.205 Base-Backbone interact. energy: -0.003 local terms energy: -162.612240 where: bonds (distance) C4'-P energy: -22.772 bonds (distance) P-C4' energy: -31.867 flat angles C4'-P-C4' energy: -31.064 flat angles P-C4'-P energy: -26.471 tors. eta vs tors. theta energy: -50.437 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: 6 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -577.335962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.335962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.467830 (E_RNA) where: Base-Base interactions energy: -432.431 where: short stacking energy: -168.258 Base-Backbone interact. energy: -0.045 local terms energy: -144.992030 where: bonds (distance) C4'-P energy: -21.201 bonds (distance) P-C4' energy: -23.235 flat angles C4'-P-C4' energy: -30.980 flat angles P-C4'-P energy: -19.430 tors. eta vs tors. theta energy: -50.146 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: 5, replica: 4 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -572.568328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.568328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.018949 (E_RNA) where: Base-Base interactions energy: -412.599 where: short stacking energy: -154.724 Base-Backbone interact. energy: -0.704 local terms energy: -159.795710 where: bonds (distance) C4'-P energy: -28.277 bonds (distance) P-C4' energy: -32.148 flat angles C4'-P-C4' energy: -34.322 flat angles P-C4'-P energy: -19.335 tors. eta vs tors. theta energy: -45.715 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -597.516261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.516261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.814357 (E_RNA) where: Base-Base interactions energy: -441.792 where: short stacking energy: -172.879 Base-Backbone interact. energy: -0.002 local terms energy: -156.021134 where: bonds (distance) C4'-P energy: -25.847 bonds (distance) P-C4' energy: -23.168 flat angles C4'-P-C4' energy: -32.526 flat angles P-C4'-P energy: -23.794 tors. eta vs tors. theta energy: -50.687 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -526.535655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.535655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.379434 (E_RNA) where: Base-Base interactions energy: -393.414 where: short stacking energy: -146.015 Base-Backbone interact. energy: 1.980 local terms energy: -135.944791 where: bonds (distance) C4'-P energy: -24.877 bonds (distance) P-C4' energy: -26.622 flat angles C4'-P-C4' energy: -26.861 flat angles P-C4'-P energy: -17.543 tors. eta vs tors. theta energy: -40.042 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -488.426188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.426188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.847883 (E_RNA) where: Base-Base interactions energy: -364.044 where: short stacking energy: -127.537 Base-Backbone interact. energy: 0.368 local terms energy: -126.171782 where: bonds (distance) C4'-P energy: -24.608 bonds (distance) P-C4' energy: -27.758 flat angles C4'-P-C4' energy: -25.348 flat angles P-C4'-P energy: -14.810 tors. eta vs tors. theta energy: -33.647 Dist. restrs. and SS energy: 1.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -494.249247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.249247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.350069 (E_RNA) where: Base-Base interactions energy: -371.159 where: short stacking energy: -133.448 Base-Backbone interact. energy: 2.770 local terms energy: -126.960959 where: bonds (distance) C4'-P energy: -22.970 bonds (distance) P-C4' energy: -16.668 flat angles C4'-P-C4' energy: -29.045 flat angles P-C4'-P energy: -20.604 tors. eta vs tors. theta energy: -37.674 Dist. restrs. and SS energy: 1.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -448.998283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.998283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.693360 (E_RNA) where: Base-Base interactions energy: -350.918 where: short stacking energy: -126.431 Base-Backbone interact. energy: 0.344 local terms energy: -101.850879 where: bonds (distance) C4'-P energy: -16.794 bonds (distance) P-C4' energy: -15.197 flat angles C4'-P-C4' energy: -26.859 flat angles P-C4'-P energy: -15.326 tors. eta vs tors. theta energy: -27.675 Dist. restrs. and SS energy: 2.695 (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: 10 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -615.418796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.418796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.507111 (E_RNA) where: Base-Base interactions energy: -450.173 where: short stacking energy: -174.376 Base-Backbone interact. energy: -0.001 local terms energy: -165.333626 where: bonds (distance) C4'-P energy: -28.442 bonds (distance) P-C4' energy: -28.372 flat angles C4'-P-C4' energy: -31.798 flat angles P-C4'-P energy: -25.427 tors. eta vs tors. theta energy: -51.295 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: 1 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -606.033264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.033264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.066675 (E_RNA) where: Base-Base interactions energy: -443.810 where: short stacking energy: -174.697 Base-Backbone interact. energy: -0.003 local terms energy: -162.910969 where: bonds (distance) C4'-P energy: -23.955 bonds (distance) P-C4' energy: -31.627 flat angles C4'-P-C4' energy: -31.981 flat angles P-C4'-P energy: -26.616 tors. eta vs tors. theta energy: -48.732 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.657 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -602.417625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.417625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.730082 (E_RNA) where: Base-Base interactions energy: -446.392 where: short stacking energy: -172.051 Base-Backbone interact. energy: -0.001 local terms energy: -156.336754 where: bonds (distance) C4'-P energy: -30.810 bonds (distance) P-C4' energy: -19.899 flat angles C4'-P-C4' energy: -34.025 flat angles P-C4'-P energy: -22.589 tors. eta vs tors. theta energy: -49.014 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: 101 Temperature: 1.050000 Total energy: -581.680257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.680257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.895661 (E_RNA) where: Base-Base interactions energy: -430.755 where: short stacking energy: -164.913 Base-Backbone interact. energy: -0.007 local terms energy: -151.133796 where: bonds (distance) C4'-P energy: -25.203 bonds (distance) P-C4' energy: -30.409 flat angles C4'-P-C4' energy: -29.273 flat angles P-C4'-P energy: -18.027 tors. eta vs tors. theta energy: -48.221 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: 4 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -564.985342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.985342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.108589 (E_RNA) where: Base-Base interactions energy: -412.791 where: short stacking energy: -156.149 Base-Backbone interact. energy: -0.926 local terms energy: -151.635563 where: bonds (distance) C4'-P energy: -28.606 bonds (distance) P-C4' energy: -20.288 flat angles C4'-P-C4' energy: -32.140 flat angles P-C4'-P energy: -25.103 tors. eta vs tors. theta energy: -45.498 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -588.578618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.578618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.955041 (E_RNA) where: Base-Base interactions energy: -428.296 where: short stacking energy: -166.642 Base-Backbone interact. energy: -0.002 local terms energy: -160.656256 where: bonds (distance) C4'-P energy: -22.529 bonds (distance) P-C4' energy: -29.222 flat angles C4'-P-C4' energy: -32.967 flat angles P-C4'-P energy: -25.121 tors. eta vs tors. theta energy: -50.817 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -528.437792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.437792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.091164 (E_RNA) where: Base-Base interactions energy: -400.953 where: short stacking energy: -155.592 Base-Backbone interact. energy: 0.266 local terms energy: -128.404770 where: bonds (distance) C4'-P energy: -14.689 bonds (distance) P-C4' energy: -21.619 flat angles C4'-P-C4' energy: -33.769 flat angles P-C4'-P energy: -20.758 tors. eta vs tors. theta energy: -37.570 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: 8, replica: 2 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -483.016503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.016503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.050243 (E_RNA) where: Base-Base interactions energy: -366.629 where: short stacking energy: -129.604 Base-Backbone interact. energy: 2.115 local terms energy: -120.536167 where: bonds (distance) C4'-P energy: -22.418 bonds (distance) P-C4' energy: -23.161 flat angles C4'-P-C4' energy: -24.375 flat angles P-C4'-P energy: -15.119 tors. eta vs tors. theta energy: -35.463 Dist. restrs. and SS energy: 2.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -521.309426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.309426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.466876 (E_RNA) where: Base-Base interactions energy: -391.086 where: short stacking energy: -142.599 Base-Backbone interact. energy: 0.696 local terms energy: -132.076888 where: bonds (distance) C4'-P energy: -18.413 bonds (distance) P-C4' energy: -24.518 flat angles C4'-P-C4' energy: -28.605 flat angles P-C4'-P energy: -19.122 tors. eta vs tors. theta energy: -41.418 Dist. restrs. and SS energy: 1.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -423.872604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.872604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.559951 (E_RNA) where: Base-Base interactions energy: -318.180 where: short stacking energy: -120.556 Base-Backbone interact. energy: 0.596 local terms energy: -115.287433 where: bonds (distance) C4'-P energy: -27.333 bonds (distance) P-C4' energy: -24.482 flat angles C4'-P-C4' energy: -23.371 flat angles P-C4'-P energy: -9.083 tors. eta vs tors. theta energy: -31.018 Dist. restrs. and SS energy: 7.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.312 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -610.634831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.634831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.783087 (E_RNA) where: Base-Base interactions energy: -446.797 where: short stacking energy: -171.489 Base-Backbone interact. energy: -0.005 local terms energy: -163.980907 where: bonds (distance) C4'-P energy: -29.078 bonds (distance) P-C4' energy: -25.796 flat angles C4'-P-C4' energy: -33.337 flat angles P-C4'-P energy: -24.460 tors. eta vs tors. theta energy: -51.311 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -603.459824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.459824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.742238 (E_RNA) where: Base-Base interactions energy: -444.965 where: short stacking energy: -173.139 Base-Backbone interact. energy: -0.587 local terms energy: -158.228092 where: bonds (distance) C4'-P energy: -27.251 bonds (distance) P-C4' energy: -28.480 flat angles C4'-P-C4' energy: -31.582 flat angles P-C4'-P energy: -20.055 tors. eta vs tors. theta energy: -50.859 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -601.744199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.744199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.817981 (E_RNA) where: Base-Base interactions energy: -440.821 where: short stacking energy: -168.577 Base-Backbone interact. energy: -0.001 local terms energy: -160.996145 where: bonds (distance) C4'-P energy: -28.064 bonds (distance) P-C4' energy: -30.575 flat angles C4'-P-C4' energy: -31.871 flat angles P-C4'-P energy: -21.117 tors. eta vs tors. theta energy: -49.370 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: 4, replica: 6 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -583.324920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.324920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.649783 (E_RNA) where: Base-Base interactions energy: -431.810 where: short stacking energy: -166.407 Base-Backbone interact. energy: -0.003 local terms energy: -151.836639 where: bonds (distance) C4'-P energy: -21.993 bonds (distance) P-C4' energy: -25.139 flat angles C4'-P-C4' energy: -30.685 flat angles P-C4'-P energy: -22.777 tors. eta vs tors. theta energy: -51.243 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: 5, replica: 3 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -581.885266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.885266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.922885 (E_RNA) where: Base-Base interactions energy: -426.517 where: short stacking energy: -156.870 Base-Backbone interact. energy: -0.002 local terms energy: -155.404134 where: bonds (distance) C4'-P energy: -23.394 bonds (distance) P-C4' energy: -30.882 flat angles C4'-P-C4' energy: -30.119 flat angles P-C4'-P energy: -21.029 tors. eta vs tors. theta energy: -49.981 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: 6, replica: 4 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -554.813711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.813711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.414651 (E_RNA) where: Base-Base interactions energy: -418.199 where: short stacking energy: -164.768 Base-Backbone interact. energy: -0.569 local terms energy: -137.079339 where: bonds (distance) C4'-P energy: -20.293 bonds (distance) P-C4' energy: -27.218 flat angles C4'-P-C4' energy: -28.596 flat angles P-C4'-P energy: -17.485 tors. eta vs tors. theta energy: -43.488 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.432 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -505.981949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.981949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.714453 (E_RNA) where: Base-Base interactions energy: -376.653 where: short stacking energy: -140.493 Base-Backbone interact. energy: 1.059 local terms energy: -131.119849 where: bonds (distance) C4'-P energy: -22.819 bonds (distance) P-C4' energy: -20.997 flat angles C4'-P-C4' energy: -29.582 flat angles P-C4'-P energy: -20.711 tors. eta vs tors. theta energy: -37.010 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -521.549785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.549785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.160375 (E_RNA) where: Base-Base interactions energy: -387.501 where: short stacking energy: -143.142 Base-Backbone interact. energy: 5.969 local terms energy: -140.628472 where: bonds (distance) C4'-P energy: -26.542 bonds (distance) P-C4' energy: -24.124 flat angles C4'-P-C4' energy: -30.748 flat angles P-C4'-P energy: -21.398 tors. eta vs tors. theta energy: -37.817 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: 9, replica: 9 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -528.141783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.141783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.720719 (E_RNA) where: Base-Base interactions energy: -388.158 where: short stacking energy: -147.441 Base-Backbone interact. energy: -0.296 local terms energy: -140.266316 where: bonds (distance) C4'-P energy: -26.790 bonds (distance) P-C4' energy: -24.918 flat angles C4'-P-C4' energy: -28.471 flat angles P-C4'-P energy: -19.636 tors. eta vs tors. theta energy: -40.452 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -413.114416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.114416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.803344 (E_RNA) where: Base-Base interactions energy: -304.090 where: short stacking energy: -118.910 Base-Backbone interact. energy: -0.039 local terms energy: -115.473522 where: bonds (distance) C4'-P energy: -20.364 bonds (distance) P-C4' energy: -22.430 flat angles C4'-P-C4' energy: -20.516 flat angles P-C4'-P energy: -21.659 tors. eta vs tors. theta energy: -30.505 Dist. restrs. and SS energy: 4.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.799 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -609.621394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.621394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.834561 (E_RNA) where: Base-Base interactions energy: -446.377 where: short stacking energy: -173.866 Base-Backbone interact. energy: -0.001 local terms energy: -163.456792 where: bonds (distance) C4'-P energy: -30.725 bonds (distance) P-C4' energy: -23.200 flat angles C4'-P-C4' energy: -35.295 flat angles P-C4'-P energy: -24.961 tors. eta vs tors. theta energy: -49.276 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -604.691602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.691602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.831548 (E_RNA) where: Base-Base interactions energy: -444.227 where: short stacking energy: -172.552 Base-Backbone interact. energy: -0.007 local terms energy: -160.598160 where: bonds (distance) C4'-P energy: -26.068 bonds (distance) P-C4' energy: -25.269 flat angles C4'-P-C4' energy: -35.274 flat angles P-C4'-P energy: -25.778 tors. eta vs tors. theta energy: -48.208 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -599.247844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.247844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.471755 (E_RNA) where: Base-Base interactions energy: -441.790 where: short stacking energy: -170.974 Base-Backbone interact. energy: -0.000 local terms energy: -157.681410 where: bonds (distance) C4'-P energy: -25.195 bonds (distance) P-C4' energy: -27.156 flat angles C4'-P-C4' energy: -31.890 flat angles P-C4'-P energy: -23.008 tors. eta vs tors. theta energy: -50.432 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -584.855424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.855424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.941415 (E_RNA) where: Base-Base interactions energy: -428.293 where: short stacking energy: -161.653 Base-Backbone interact. energy: -0.001 local terms energy: -156.647202 where: bonds (distance) C4'-P energy: -27.944 bonds (distance) P-C4' energy: -23.463 flat angles C4'-P-C4' energy: -29.633 flat angles P-C4'-P energy: -25.755 tors. eta vs tors. theta energy: -49.854 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -577.645129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.645129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.977090 (E_RNA) where: Base-Base interactions energy: -427.874 where: short stacking energy: -157.487 Base-Backbone interact. energy: -0.158 local terms energy: -149.944742 where: bonds (distance) C4'-P energy: -20.840 bonds (distance) P-C4' energy: -24.186 flat angles C4'-P-C4' energy: -32.431 flat angles P-C4'-P energy: -24.048 tors. eta vs tors. theta energy: -48.441 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: 4 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -555.082640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.082640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.118756 (E_RNA) where: Base-Base interactions energy: -411.947 where: short stacking energy: -156.150 Base-Backbone interact. energy: -0.487 local terms energy: -143.001511 where: bonds (distance) C4'-P energy: -22.384 bonds (distance) P-C4' energy: -25.591 flat angles C4'-P-C4' energy: -26.592 flat angles P-C4'-P energy: -23.804 tors. eta vs tors. theta energy: -44.631 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.317 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -531.647755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.647755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.378236 (E_RNA) where: Base-Base interactions energy: -386.914 where: short stacking energy: -142.841 Base-Backbone interact. energy: -0.740 local terms energy: -144.724270 where: bonds (distance) C4'-P energy: -28.266 bonds (distance) P-C4' energy: -28.065 flat angles C4'-P-C4' energy: -26.392 flat angles P-C4'-P energy: -19.416 tors. eta vs tors. theta energy: -42.585 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -512.516774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.516774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.218900 (E_RNA) where: Base-Base interactions energy: -387.717 where: short stacking energy: -143.598 Base-Backbone interact. energy: 0.165 local terms energy: -127.502730 where: bonds (distance) C4'-P energy: -19.083 bonds (distance) P-C4' energy: -25.537 flat angles C4'-P-C4' energy: -25.970 flat angles P-C4'-P energy: -15.178 tors. eta vs tors. theta energy: -41.735 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.836 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -521.127658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.127658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.174177 (E_RNA) where: Base-Base interactions energy: -382.499 where: short stacking energy: -148.344 Base-Backbone interact. energy: -0.764 local terms energy: -138.910804 where: bonds (distance) C4'-P energy: -26.182 bonds (distance) P-C4' energy: -28.081 flat angles C4'-P-C4' energy: -25.596 flat angles P-C4'-P energy: -19.393 tors. eta vs tors. theta energy: -39.659 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -382.343482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.343482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.454400 (E_RNA) where: Base-Base interactions energy: -285.894 where: short stacking energy: -100.072 Base-Backbone interact. energy: -1.752 local terms energy: -102.808374 where: bonds (distance) C4'-P energy: -15.707 bonds (distance) P-C4' energy: -22.822 flat angles C4'-P-C4' energy: -21.566 flat angles P-C4'-P energy: -16.589 tors. eta vs tors. theta energy: -26.125 Dist. restrs. and SS energy: 8.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -617.380322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.380322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.740182 (E_RNA) where: Base-Base interactions energy: -449.691 where: short stacking energy: -173.713 Base-Backbone interact. energy: -0.001 local terms energy: -168.048020 where: bonds (distance) C4'-P energy: -25.796 bonds (distance) P-C4' energy: -31.631 flat angles C4'-P-C4' energy: -35.719 flat angles P-C4'-P energy: -25.035 tors. eta vs tors. theta energy: -49.867 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: 5 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -603.979368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.979368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.286656 (E_RNA) where: Base-Base interactions energy: -437.439 where: short stacking energy: -168.382 Base-Backbone interact. energy: -0.001 local terms energy: -166.847033 where: bonds (distance) C4'-P energy: -25.930 bonds (distance) P-C4' energy: -28.433 flat angles C4'-P-C4' energy: -34.967 flat angles P-C4'-P energy: -26.005 tors. eta vs tors. theta energy: -51.513 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -600.033967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.033967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.105653 (E_RNA) where: Base-Base interactions energy: -439.270 where: short stacking energy: -165.378 Base-Backbone interact. energy: -0.000 local terms energy: -160.839344 where: bonds (distance) C4'-P energy: -23.357 bonds (distance) P-C4' energy: -27.362 flat angles C4'-P-C4' energy: -32.796 flat angles P-C4'-P energy: -26.547 tors. eta vs tors. theta energy: -50.778 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -580.914975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.914975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.371948 (E_RNA) where: Base-Base interactions energy: -427.942 where: short stacking energy: -165.117 Base-Backbone interact. energy: -0.060 local terms energy: -153.369539 where: bonds (distance) C4'-P energy: -20.534 bonds (distance) P-C4' energy: -31.824 flat angles C4'-P-C4' energy: -30.782 flat angles P-C4'-P energy: -19.939 tors. eta vs tors. theta energy: -50.291 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -561.338683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.338683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.612973 (E_RNA) where: Base-Base interactions energy: -419.766 where: short stacking energy: -162.051 Base-Backbone interact. energy: -0.325 local terms energy: -141.536431 where: bonds (distance) C4'-P energy: -22.476 bonds (distance) P-C4' energy: -27.550 flat angles C4'-P-C4' energy: -26.181 flat angles P-C4'-P energy: -20.883 tors. eta vs tors. theta energy: -44.446 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -582.715535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.715535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.018643 (E_RNA) where: Base-Base interactions energy: -434.254 where: short stacking energy: -169.215 Base-Backbone interact. energy: -0.001 local terms energy: -148.763205 where: bonds (distance) C4'-P energy: -19.403 bonds (distance) P-C4' energy: -22.754 flat angles C4'-P-C4' energy: -31.685 flat angles P-C4'-P energy: -24.997 tors. eta vs tors. theta energy: -49.924 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: 7, replica: 9 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -526.959779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.959779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.566913 (E_RNA) where: Base-Base interactions energy: -380.884 where: short stacking energy: -145.660 Base-Backbone interact. energy: 0.260 local terms energy: -148.943297 where: bonds (distance) C4'-P energy: -29.105 bonds (distance) P-C4' energy: -25.633 flat angles C4'-P-C4' energy: -33.550 flat angles P-C4'-P energy: -22.839 tors. eta vs tors. theta energy: -37.816 Dist. restrs. and SS energy: 2.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -511.534174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.534174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.297492 (E_RNA) where: Base-Base interactions energy: -381.335 where: short stacking energy: -138.572 Base-Backbone interact. energy: 0.609 local terms energy: -131.570906 where: bonds (distance) C4'-P energy: -15.109 bonds (distance) P-C4' energy: -26.960 flat angles C4'-P-C4' energy: -29.027 flat angles P-C4'-P energy: -22.322 tors. eta vs tors. theta energy: -38.153 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -512.285293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.285293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.936958 (E_RNA) where: Base-Base interactions energy: -370.796 where: short stacking energy: -135.466 Base-Backbone interact. energy: 1.915 local terms energy: -144.056439 where: bonds (distance) C4'-P energy: -23.929 bonds (distance) P-C4' energy: -27.747 flat angles C4'-P-C4' energy: -29.818 flat angles P-C4'-P energy: -21.104 tors. eta vs tors. theta energy: -41.458 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -372.123768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.123768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.214555 (E_RNA) where: Base-Base interactions energy: -278.503 where: short stacking energy: -102.387 Base-Backbone interact. energy: 0.148 local terms energy: -100.859514 where: bonds (distance) C4'-P energy: -18.154 bonds (distance) P-C4' energy: -15.711 flat angles C4'-P-C4' energy: -27.844 flat angles P-C4'-P energy: -14.181 tors. eta vs tors. theta energy: -24.969 Dist. restrs. and SS energy: 7.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -615.222710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.222710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.371389 (E_RNA) where: Base-Base interactions energy: -447.151 where: short stacking energy: -170.741 Base-Backbone interact. energy: -0.001 local terms energy: -168.219833 where: bonds (distance) C4'-P energy: -25.212 bonds (distance) P-C4' energy: -27.331 flat angles C4'-P-C4' energy: -34.484 flat angles P-C4'-P energy: -27.672 tors. eta vs tors. theta energy: -53.521 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -611.917277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.917277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.088740 (E_RNA) where: Base-Base interactions energy: -451.488 where: short stacking energy: -172.665 Base-Backbone interact. energy: -0.002 local terms energy: -160.599273 where: bonds (distance) C4'-P energy: -24.906 bonds (distance) P-C4' energy: -31.068 flat angles C4'-P-C4' energy: -30.729 flat angles P-C4'-P energy: -23.373 tors. eta vs tors. theta energy: -50.523 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -599.973271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.973271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.096842 (E_RNA) where: Base-Base interactions energy: -442.792 where: short stacking energy: -174.119 Base-Backbone interact. energy: -0.001 local terms energy: -157.303921 where: bonds (distance) C4'-P energy: -26.711 bonds (distance) P-C4' energy: -25.880 flat angles C4'-P-C4' energy: -31.456 flat angles P-C4'-P energy: -21.925 tors. eta vs tors. theta energy: -51.332 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: 3 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -596.047226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.047226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.615225 (E_RNA) where: Base-Base interactions energy: -433.891 where: short stacking energy: -170.677 Base-Backbone interact. energy: -0.001 local terms energy: -162.723290 where: bonds (distance) C4'-P energy: -26.368 bonds (distance) P-C4' energy: -28.262 flat angles C4'-P-C4' energy: -33.517 flat angles P-C4'-P energy: -25.419 tors. eta vs tors. theta energy: -49.157 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -558.916993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.916993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.068466 (E_RNA) where: Base-Base interactions energy: -405.916 where: short stacking energy: -150.365 Base-Backbone interact. energy: -2.015 local terms energy: -151.136908 where: bonds (distance) C4'-P energy: -25.514 bonds (distance) P-C4' energy: -32.690 flat angles C4'-P-C4' energy: -25.526 flat angles P-C4'-P energy: -23.926 tors. eta vs tors. theta energy: -43.480 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: 9 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -524.379144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.379144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.799184 (E_RNA) where: Base-Base interactions energy: -389.576 where: short stacking energy: -147.677 Base-Backbone interact. energy: 0.781 local terms energy: -137.004288 where: bonds (distance) C4'-P energy: -22.149 bonds (distance) P-C4' energy: -24.777 flat angles C4'-P-C4' energy: -31.044 flat angles P-C4'-P energy: -18.208 tors. eta vs tors. theta energy: -40.825 Dist. restrs. and SS energy: 1.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -581.506286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.506286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.219965 (E_RNA) where: Base-Base interactions energy: -431.390 where: short stacking energy: -165.213 Base-Backbone interact. energy: -0.003 local terms energy: -150.826983 where: bonds (distance) C4'-P energy: -17.957 bonds (distance) P-C4' energy: -26.818 flat angles C4'-P-C4' energy: -30.758 flat angles P-C4'-P energy: -25.138 tors. eta vs tors. theta energy: -50.157 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -518.816104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.816104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.442900 (E_RNA) where: Base-Base interactions energy: -394.877 where: short stacking energy: -148.787 Base-Backbone interact. energy: 0.066 local terms energy: -124.631504 where: bonds (distance) C4'-P energy: -11.147 bonds (distance) P-C4' energy: -26.268 flat angles C4'-P-C4' energy: -29.423 flat angles P-C4'-P energy: -20.608 tors. eta vs tors. theta energy: -37.186 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: 9, replica: 2 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -517.729763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.729763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.103071 (E_RNA) where: Base-Base interactions energy: -372.780 where: short stacking energy: -139.839 Base-Backbone interact. energy: -0.840 local terms energy: -145.482484 where: bonds (distance) C4'-P energy: -24.750 bonds (distance) P-C4' energy: -28.728 flat angles C4'-P-C4' energy: -30.613 flat angles P-C4'-P energy: -23.107 tors. eta vs tors. theta energy: -38.283 Dist. restrs. and SS energy: 1.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -376.436481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.436481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.063402 (E_RNA) where: Base-Base interactions energy: -270.611 where: short stacking energy: -105.896 Base-Backbone interact. energy: -0.843 local terms energy: -120.610010 where: bonds (distance) C4'-P energy: -23.676 bonds (distance) P-C4' energy: -22.980 flat angles C4'-P-C4' energy: -29.150 flat angles P-C4'-P energy: -18.193 tors. eta vs tors. theta energy: -26.612 Dist. restrs. and SS energy: 15.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -616.197685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.197685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.364531 (E_RNA) where: Base-Base interactions energy: -446.125 where: short stacking energy: -174.674 Base-Backbone interact. energy: -0.000 local terms energy: -170.239022 where: bonds (distance) C4'-P energy: -28.632 bonds (distance) P-C4' energy: -30.999 flat angles C4'-P-C4' energy: -34.662 flat angles P-C4'-P energy: -23.027 tors. eta vs tors. theta energy: -52.918 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -608.845219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.845219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.011615 (E_RNA) where: Base-Base interactions energy: -445.740 where: short stacking energy: -170.101 Base-Backbone interact. energy: -0.000 local terms energy: -163.271363 where: bonds (distance) C4'-P energy: -27.260 bonds (distance) P-C4' energy: -30.987 flat angles C4'-P-C4' energy: -30.415 flat angles P-C4'-P energy: -23.074 tors. eta vs tors. theta energy: -51.536 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -594.870878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.870878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.027121 (E_RNA) where: Base-Base interactions energy: -434.184 where: short stacking energy: -170.668 Base-Backbone interact. energy: -0.246 local terms energy: -160.596937 where: bonds (distance) C4'-P energy: -28.347 bonds (distance) P-C4' energy: -25.918 flat angles C4'-P-C4' energy: -33.650 flat angles P-C4'-P energy: -23.310 tors. eta vs tors. theta energy: -49.372 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -590.459285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.459285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.645093 (E_RNA) where: Base-Base interactions energy: -434.838 where: short stacking energy: -170.818 Base-Backbone interact. energy: -0.001 local terms energy: -155.806335 where: bonds (distance) C4'-P energy: -27.080 bonds (distance) P-C4' energy: -22.679 flat angles C4'-P-C4' energy: -33.999 flat angles P-C4'-P energy: -21.210 tors. eta vs tors. theta energy: -50.838 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -570.224223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.224223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.991166 (E_RNA) where: Base-Base interactions energy: -416.131 where: short stacking energy: -159.134 Base-Backbone interact. energy: -0.047 local terms energy: -154.812913 where: bonds (distance) C4'-P energy: -32.966 bonds (distance) P-C4' energy: -30.214 flat angles C4'-P-C4' energy: -29.153 flat angles P-C4'-P energy: -19.553 tors. eta vs tors. theta energy: -42.926 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -524.902235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.902235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.224350 (E_RNA) where: Base-Base interactions energy: -385.513 where: short stacking energy: -140.590 Base-Backbone interact. energy: 1.060 local terms energy: -141.416049 where: bonds (distance) C4'-P energy: -27.692 bonds (distance) P-C4' energy: -27.083 flat angles C4'-P-C4' energy: -23.049 flat angles P-C4'-P energy: -25.242 tors. eta vs tors. theta energy: -38.349 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.644 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -567.846716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.846716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.280602 (E_RNA) where: Base-Base interactions energy: -417.511 where: short stacking energy: -159.779 Base-Backbone interact. energy: -0.296 local terms energy: -150.473687 where: bonds (distance) C4'-P energy: -24.170 bonds (distance) P-C4' energy: -27.001 flat angles C4'-P-C4' energy: -31.208 flat angles P-C4'-P energy: -19.191 tors. eta vs tors. theta energy: -48.903 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -505.554983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.554983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.961325 (E_RNA) where: Base-Base interactions energy: -391.524 where: short stacking energy: -144.828 Base-Backbone interact. energy: 1.943 local terms energy: -116.380884 where: bonds (distance) C4'-P energy: -16.693 bonds (distance) P-C4' energy: -22.366 flat angles C4'-P-C4' energy: -23.244 flat angles P-C4'-P energy: -14.982 tors. eta vs tors. theta energy: -39.096 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: 2 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -497.829811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.829811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.277037 (E_RNA) where: Base-Base interactions energy: -363.133 where: short stacking energy: -134.772 Base-Backbone interact. energy: -1.668 local terms energy: -138.476853 where: bonds (distance) C4'-P energy: -25.808 bonds (distance) P-C4' energy: -26.947 flat angles C4'-P-C4' energy: -28.602 flat angles P-C4'-P energy: -19.811 tors. eta vs tors. theta energy: -37.308 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: 10, replica: 8 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -369.609280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.609280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.953893 (E_RNA) where: Base-Base interactions energy: -277.797 where: short stacking energy: -95.121 Base-Backbone interact. energy: -0.722 local terms energy: -102.434824 where: bonds (distance) C4'-P energy: -10.629 bonds (distance) P-C4' energy: -26.264 flat angles C4'-P-C4' energy: -26.335 flat angles P-C4'-P energy: -14.269 tors. eta vs tors. theta energy: -24.939 Dist. restrs. and SS energy: 11.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -614.107387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.107387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.173673 (E_RNA) where: Base-Base interactions energy: -452.729 where: short stacking energy: -175.321 Base-Backbone interact. energy: -0.000 local terms energy: -161.444480 where: bonds (distance) C4'-P energy: -23.626 bonds (distance) P-C4' energy: -28.827 flat angles C4'-P-C4' energy: -34.565 flat angles P-C4'-P energy: -24.399 tors. eta vs tors. theta energy: -50.028 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -599.119728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.119728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.319006 (E_RNA) where: Base-Base interactions energy: -441.189 where: short stacking energy: -172.268 Base-Backbone interact. energy: -0.000 local terms energy: -158.732783 where: bonds (distance) C4'-P energy: -23.948 bonds (distance) P-C4' energy: -34.113 flat angles C4'-P-C4' energy: -29.331 flat angles P-C4'-P energy: -20.497 tors. eta vs tors. theta energy: -50.844 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.603 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -592.292577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.292577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.605194 (E_RNA) where: Base-Base interactions energy: -437.669 where: short stacking energy: -171.033 Base-Backbone interact. energy: -0.001 local terms energy: -154.935271 where: bonds (distance) C4'-P energy: -27.222 bonds (distance) P-C4' energy: -32.590 flat angles C4'-P-C4' energy: -27.252 flat angles P-C4'-P energy: -20.751 tors. eta vs tors. theta energy: -47.119 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -585.833298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.833298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.386472 (E_RNA) where: Base-Base interactions energy: -426.515 where: short stacking energy: -167.474 Base-Backbone interact. energy: -0.001 local terms energy: -159.870279 where: bonds (distance) C4'-P energy: -20.877 bonds (distance) P-C4' energy: -31.079 flat angles C4'-P-C4' energy: -32.806 flat angles P-C4'-P energy: -24.265 tors. eta vs tors. theta energy: -50.844 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -566.165531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.165531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.684610 (E_RNA) where: Base-Base interactions energy: -421.790 where: short stacking energy: -159.062 Base-Backbone interact. energy: -0.366 local terms energy: -144.703009 where: bonds (distance) C4'-P energy: -22.593 bonds (distance) P-C4' energy: -28.441 flat angles C4'-P-C4' energy: -27.816 flat angles P-C4'-P energy: -22.457 tors. eta vs tors. theta energy: -43.396 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -584.876196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.876196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.959308 (E_RNA) where: Base-Base interactions energy: -428.629 where: short stacking energy: -164.351 Base-Backbone interact. energy: -0.005 local terms energy: -156.325526 where: bonds (distance) C4'-P energy: -20.558 bonds (distance) P-C4' energy: -28.946 flat angles C4'-P-C4' energy: -33.426 flat angles P-C4'-P energy: -24.127 tors. eta vs tors. theta energy: -49.269 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -522.997561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.997561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.212157 (E_RNA) where: Base-Base interactions energy: -378.895 where: short stacking energy: -133.643 Base-Backbone interact. energy: 3.523 local terms energy: -147.839812 where: bonds (distance) C4'-P energy: -30.446 bonds (distance) P-C4' energy: -26.628 flat angles C4'-P-C4' energy: -28.229 flat angles P-C4'-P energy: -25.357 tors. eta vs tors. theta energy: -37.180 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -509.180088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.180088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.322581 (E_RNA) where: Base-Base interactions energy: -378.865 where: short stacking energy: -142.185 Base-Backbone interact. energy: 0.151 local terms energy: -131.608577 where: bonds (distance) C4'-P energy: -13.226 bonds (distance) P-C4' energy: -27.775 flat angles C4'-P-C4' energy: -34.179 flat angles P-C4'-P energy: -18.822 tors. eta vs tors. theta energy: -37.606 Dist. restrs. and SS energy: 1.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -507.471095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.471095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.396280 (E_RNA) where: Base-Base interactions energy: -372.403 where: short stacking energy: -136.352 Base-Backbone interact. energy: 0.984 local terms energy: -138.976378 where: bonds (distance) C4'-P energy: -20.579 bonds (distance) P-C4' energy: -31.121 flat angles C4'-P-C4' energy: -26.345 flat angles P-C4'-P energy: -22.348 tors. eta vs tors. theta energy: -38.583 Dist. restrs. and SS energy: 2.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -373.377343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.377343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.031098 (E_RNA) where: Base-Base interactions energy: -284.652 where: short stacking energy: -109.620 Base-Backbone interact. energy: -0.854 local terms energy: -101.055136 where: bonds (distance) C4'-P energy: -25.055 bonds (distance) P-C4' energy: -13.325 flat angles C4'-P-C4' energy: -19.415 flat angles P-C4'-P energy: -14.009 tors. eta vs tors. theta energy: -29.252 Dist. restrs. and SS energy: 12.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.530 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -615.631224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.631224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.969161 (E_RNA) where: Base-Base interactions energy: -454.565 where: short stacking energy: -177.355 Base-Backbone interact. energy: -0.001 local terms energy: -161.403267 where: bonds (distance) C4'-P energy: -27.954 bonds (distance) P-C4' energy: -24.196 flat angles C4'-P-C4' energy: -31.346 flat angles P-C4'-P energy: -27.050 tors. eta vs tors. theta energy: -50.857 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: 10 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -600.387317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.387317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.603597 (E_RNA) where: Base-Base interactions energy: -436.682 where: short stacking energy: -165.370 Base-Backbone interact. energy: -0.001 local terms energy: -163.920590 where: bonds (distance) C4'-P energy: -23.440 bonds (distance) P-C4' energy: -31.559 flat angles C4'-P-C4' energy: -35.225 flat angles P-C4'-P energy: -25.220 tors. eta vs tors. theta energy: -48.477 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -601.945230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.945230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.205503 (E_RNA) where: Base-Base interactions energy: -436.810 where: short stacking energy: -171.897 Base-Backbone interact. energy: -0.032 local terms energy: -165.364141 where: bonds (distance) C4'-P energy: -29.754 bonds (distance) P-C4' energy: -30.491 flat angles C4'-P-C4' energy: -30.644 flat angles P-C4'-P energy: -26.397 tors. eta vs tors. theta energy: -48.078 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: 3 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -592.729671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.729671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.867330 (E_RNA) where: Base-Base interactions energy: -437.110 where: short stacking energy: -165.143 Base-Backbone interact. energy: -0.001 local terms energy: -155.847114 where: bonds (distance) C4'-P energy: -27.754 bonds (distance) P-C4' energy: -25.751 flat angles C4'-P-C4' energy: -27.629 flat angles P-C4'-P energy: -27.173 tors. eta vs tors. theta energy: -47.540 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -598.119152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.119152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.476217 (E_RNA) where: Base-Base interactions energy: -434.867 where: short stacking energy: -170.066 Base-Backbone interact. energy: -0.001 local terms energy: -163.608459 where: bonds (distance) C4'-P energy: -28.320 bonds (distance) P-C4' energy: -27.509 flat angles C4'-P-C4' energy: -31.716 flat angles P-C4'-P energy: -26.405 tors. eta vs tors. theta energy: -49.658 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -558.391484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.391484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.668921 (E_RNA) where: Base-Base interactions energy: -418.756 where: short stacking energy: -158.709 Base-Backbone interact. energy: -0.862 local terms energy: -139.621689 where: bonds (distance) C4'-P energy: -23.232 bonds (distance) P-C4' energy: -23.068 flat angles C4'-P-C4' energy: -26.207 flat angles P-C4'-P energy: -22.665 tors. eta vs tors. theta energy: -44.449 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.571 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -511.120190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.120190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.458567 (E_RNA) where: Base-Base interactions energy: -381.691 where: short stacking energy: -140.734 Base-Backbone interact. energy: -0.314 local terms energy: -130.453601 where: bonds (distance) C4'-P energy: -23.639 bonds (distance) P-C4' energy: -24.528 flat angles C4'-P-C4' energy: -24.388 flat angles P-C4'-P energy: -18.653 tors. eta vs tors. theta energy: -39.246 Dist. restrs. and SS energy: 1.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -513.165504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.165504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.813361 (E_RNA) where: Base-Base interactions energy: -382.455 where: short stacking energy: -137.419 Base-Backbone interact. energy: 0.865 local terms energy: -132.223348 where: bonds (distance) C4'-P energy: -16.396 bonds (distance) P-C4' energy: -24.483 flat angles C4'-P-C4' energy: -30.950 flat angles P-C4'-P energy: -21.916 tors. eta vs tors. theta energy: -38.479 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: 9, replica: 7 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -511.347378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.347378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.229612 (E_RNA) where: Base-Base interactions energy: -374.000 where: short stacking energy: -134.435 Base-Backbone interact. energy: -0.107 local terms energy: -138.123320 where: bonds (distance) C4'-P energy: -19.533 bonds (distance) P-C4' energy: -24.013 flat angles C4'-P-C4' energy: -32.956 flat angles P-C4'-P energy: -19.858 tors. eta vs tors. theta energy: -41.763 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: 10, replica: 8 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -384.293401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.293401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.545214 (E_RNA) where: Base-Base interactions energy: -283.063 where: short stacking energy: -105.745 Base-Backbone interact. energy: -1.689 local terms energy: -110.793349 where: bonds (distance) C4'-P energy: -16.614 bonds (distance) P-C4' energy: -26.899 flat angles C4'-P-C4' energy: -25.864 flat angles P-C4'-P energy: -16.888 tors. eta vs tors. theta energy: -24.528 Dist. restrs. and SS energy: 11.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -605.738619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.738619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.012085 (E_RNA) where: Base-Base interactions energy: -437.467 where: short stacking energy: -169.694 Base-Backbone interact. energy: -0.065 local terms energy: -168.480424 where: bonds (distance) C4'-P energy: -26.809 bonds (distance) P-C4' energy: -28.691 flat angles C4'-P-C4' energy: -33.933 flat angles P-C4'-P energy: -26.675 tors. eta vs tors. theta energy: -52.372 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -600.595808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.595808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.778874 (E_RNA) where: Base-Base interactions energy: -447.264 where: short stacking energy: -174.892 Base-Backbone interact. energy: -0.290 local terms energy: -153.225065 where: bonds (distance) C4'-P energy: -25.841 bonds (distance) P-C4' energy: -24.182 flat angles C4'-P-C4' energy: -32.741 flat angles P-C4'-P energy: -20.178 tors. eta vs tors. theta energy: -50.283 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: 5 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -591.143039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.143039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.277955 (E_RNA) where: Base-Base interactions energy: -437.040 where: short stacking energy: -167.252 Base-Backbone interact. energy: -0.052 local terms energy: -154.185897 where: bonds (distance) C4'-P energy: -27.170 bonds (distance) P-C4' energy: -23.595 flat angles C4'-P-C4' energy: -31.731 flat angles P-C4'-P energy: -22.154 tors. eta vs tors. theta energy: -49.535 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: 3 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -590.150697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.150697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.332183 (E_RNA) where: Base-Base interactions energy: -426.805 where: short stacking energy: -164.619 Base-Backbone interact. energy: -0.001 local terms energy: -163.526834 where: bonds (distance) C4'-P energy: -22.546 bonds (distance) P-C4' energy: -29.385 flat angles C4'-P-C4' energy: -31.093 flat angles P-C4'-P energy: -28.640 tors. eta vs tors. theta energy: -51.863 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -587.131512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.131512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.722281 (E_RNA) where: Base-Base interactions energy: -438.107 where: short stacking energy: -169.921 Base-Backbone interact. energy: -0.123 local terms energy: -149.491944 where: bonds (distance) C4'-P energy: -26.107 bonds (distance) P-C4' energy: -26.799 flat angles C4'-P-C4' energy: -29.348 flat angles P-C4'-P energy: -19.715 tors. eta vs tors. theta energy: -47.523 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: 4 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -541.617725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.617725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.894822 (E_RNA) where: Base-Base interactions energy: -409.335 where: short stacking energy: -152.477 Base-Backbone interact. energy: -1.120 local terms energy: -132.264927 where: bonds (distance) C4'-P energy: -24.549 bonds (distance) P-C4' energy: -20.189 flat angles C4'-P-C4' energy: -26.791 flat angles P-C4'-P energy: -17.189 tors. eta vs tors. theta energy: -43.547 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.825 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -512.637299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.637299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.823588 (E_RNA) where: Base-Base interactions energy: -385.851 where: short stacking energy: -144.471 Base-Backbone interact. energy: 0.168 local terms energy: -128.140983 where: bonds (distance) C4'-P energy: -24.346 bonds (distance) P-C4' energy: -22.652 flat angles C4'-P-C4' energy: -25.869 flat angles P-C4'-P energy: -21.534 tors. eta vs tors. theta energy: -33.740 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: 8, replica: 7 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -511.199227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.199227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.836757 (E_RNA) where: Base-Base interactions energy: -384.709 where: short stacking energy: -145.526 Base-Backbone interact. energy: -0.057 local terms energy: -127.070850 where: bonds (distance) C4'-P energy: -21.295 bonds (distance) P-C4' energy: -23.611 flat angles C4'-P-C4' energy: -26.297 flat angles P-C4'-P energy: -16.454 tors. eta vs tors. theta energy: -39.412 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: 9, replica: 9 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -511.471946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.471946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.502467 (E_RNA) where: Base-Base interactions energy: -367.950 where: short stacking energy: -138.053 Base-Backbone interact. energy: 0.750 local terms energy: -145.301885 where: bonds (distance) C4'-P energy: -28.023 bonds (distance) P-C4' energy: -21.176 flat angles C4'-P-C4' energy: -35.471 flat angles P-C4'-P energy: -19.529 tors. eta vs tors. theta energy: -41.102 Dist. restrs. and SS energy: 1.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -418.709361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.709361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.018437 (E_RNA) where: Base-Base interactions energy: -315.742 where: short stacking energy: -119.161 Base-Backbone interact. energy: 1.230 local terms energy: -113.507180 where: bonds (distance) C4'-P energy: -22.322 bonds (distance) P-C4' energy: -21.167 flat angles C4'-P-C4' energy: -25.800 flat angles P-C4'-P energy: -12.841 tors. eta vs tors. theta energy: -31.377 Dist. restrs. and SS energy: 9.309 (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: 1 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -622.437000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.437000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.595893 (E_RNA) where: Base-Base interactions energy: -456.057 where: short stacking energy: -178.513 Base-Backbone interact. energy: -0.156 local terms energy: -166.582332 where: bonds (distance) C4'-P energy: -27.827 bonds (distance) P-C4' energy: -25.749 flat angles C4'-P-C4' energy: -36.461 flat angles P-C4'-P energy: -26.511 tors. eta vs tors. theta energy: -50.035 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -605.342324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.342324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.663151 (E_RNA) where: Base-Base interactions energy: -444.584 where: short stacking energy: -173.398 Base-Backbone interact. energy: -0.001 local terms energy: -161.259993 where: bonds (distance) C4'-P energy: -26.352 bonds (distance) P-C4' energy: -29.725 flat angles C4'-P-C4' energy: -30.905 flat angles P-C4'-P energy: -24.553 tors. eta vs tors. theta energy: -49.725 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.182 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -605.258570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.258570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.432181 (E_RNA) where: Base-Base interactions energy: -447.847 where: short stacking energy: -173.978 Base-Backbone interact. energy: -0.000 local terms energy: -157.585012 where: bonds (distance) C4'-P energy: -25.427 bonds (distance) P-C4' energy: -28.074 flat angles C4'-P-C4' energy: -30.332 flat angles P-C4'-P energy: -24.738 tors. eta vs tors. theta energy: -49.013 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -598.231141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.231141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.593708 (E_RNA) where: Base-Base interactions energy: -438.772 where: short stacking energy: -170.600 Base-Backbone interact. energy: -0.635 local terms energy: -159.187204 where: bonds (distance) C4'-P energy: -20.546 bonds (distance) P-C4' energy: -27.122 flat angles C4'-P-C4' energy: -36.235 flat angles P-C4'-P energy: -23.428 tors. eta vs tors. theta energy: -51.856 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -552.706572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.706572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.036889 (E_RNA) where: Base-Base interactions energy: -406.977 where: short stacking energy: -148.470 Base-Backbone interact. energy: -1.177 local terms energy: -144.883594 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -22.788 flat angles C4'-P-C4' energy: -29.597 flat angles P-C4'-P energy: -25.357 tors. eta vs tors. theta energy: -45.093 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -583.909460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.909460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.052615 (E_RNA) where: Base-Base interactions energy: -436.395 where: short stacking energy: -168.398 Base-Backbone interact. energy: -0.156 local terms energy: -147.501359 where: bonds (distance) C4'-P energy: -24.829 bonds (distance) P-C4' energy: -22.826 flat angles C4'-P-C4' energy: -29.884 flat angles P-C4'-P energy: -17.670 tors. eta vs tors. theta energy: -52.293 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -519.509558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.509558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.088178 (E_RNA) where: Base-Base interactions energy: -380.059 where: short stacking energy: -135.866 Base-Backbone interact. energy: 2.035 local terms energy: -142.063570 where: bonds (distance) C4'-P energy: -26.118 bonds (distance) P-C4' energy: -28.119 flat angles C4'-P-C4' energy: -25.636 flat angles P-C4'-P energy: -23.836 tors. eta vs tors. theta energy: -38.355 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: 8, replica: 2 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -500.005815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.005815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.437941 (E_RNA) where: Base-Base interactions energy: -360.354 where: short stacking energy: -133.134 Base-Backbone interact. energy: 0.480 local terms energy: -141.563790 where: bonds (distance) C4'-P energy: -26.139 bonds (distance) P-C4' energy: -22.551 flat angles C4'-P-C4' energy: -31.154 flat angles P-C4'-P energy: -22.681 tors. eta vs tors. theta energy: -39.039 Dist. restrs. and SS energy: 1.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -509.480906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.480906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.162061 (E_RNA) where: Base-Base interactions energy: -391.393 where: short stacking energy: -137.809 Base-Backbone interact. energy: -0.782 local terms energy: -117.987263 where: bonds (distance) C4'-P energy: -22.184 bonds (distance) P-C4' energy: -18.569 flat angles C4'-P-C4' energy: -26.567 flat angles P-C4'-P energy: -9.868 tors. eta vs tors. theta energy: -40.800 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: 10, replica: 8 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -420.685082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.685082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.171068 (E_RNA) where: Base-Base interactions energy: -313.527 where: short stacking energy: -108.349 Base-Backbone interact. energy: -0.423 local terms energy: -109.220991 where: bonds (distance) C4'-P energy: -9.530 bonds (distance) P-C4' energy: -25.351 flat angles C4'-P-C4' energy: -26.917 flat angles P-C4'-P energy: -14.000 tors. eta vs tors. theta energy: -33.423 Dist. restrs. and SS energy: 2.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -609.602699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.602699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.832964 (E_RNA) where: Base-Base interactions energy: -444.712 where: short stacking energy: -173.403 Base-Backbone interact. energy: -0.001 local terms energy: -165.119451 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -28.079 flat angles C4'-P-C4' energy: -34.023 flat angles P-C4'-P energy: -28.410 tors. eta vs tors. theta energy: -51.756 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -600.346693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.346693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.508164 (E_RNA) where: Base-Base interactions energy: -438.806 where: short stacking energy: -172.270 Base-Backbone interact. energy: -0.003 local terms energy: -161.698962 where: bonds (distance) C4'-P energy: -19.498 bonds (distance) P-C4' energy: -30.312 flat angles C4'-P-C4' energy: -34.956 flat angles P-C4'-P energy: -24.580 tors. eta vs tors. theta energy: -52.352 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -597.926024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.926024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.571224 (E_RNA) where: Base-Base interactions energy: -438.293 where: short stacking energy: -170.488 Base-Backbone interact. energy: -0.123 local terms energy: -160.154670 where: bonds (distance) C4'-P energy: -23.680 bonds (distance) P-C4' energy: -31.301 flat angles C4'-P-C4' energy: -32.518 flat angles P-C4'-P energy: -22.338 tors. eta vs tors. theta energy: -50.319 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: 111 Temperature: 1.050000 Total energy: -594.624396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.624396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.915090 (E_RNA) where: Base-Base interactions energy: -436.448 where: short stacking energy: -169.696 Base-Backbone interact. energy: -0.290 local terms energy: -158.176663 where: bonds (distance) C4'-P energy: -27.058 bonds (distance) P-C4' energy: -27.603 flat angles C4'-P-C4' energy: -33.365 flat angles P-C4'-P energy: -19.299 tors. eta vs tors. theta energy: -50.852 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: 111 Temperature: 1.100000 Total energy: -567.530999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.530999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.197411 (E_RNA) where: Base-Base interactions energy: -422.403 where: short stacking energy: -162.243 Base-Backbone interact. energy: -0.541 local terms energy: -145.254005 where: bonds (distance) C4'-P energy: -28.438 bonds (distance) P-C4' energy: -23.144 flat angles C4'-P-C4' energy: -29.778 flat angles P-C4'-P energy: -16.576 tors. eta vs tors. theta energy: -47.319 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: 6 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -581.949748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.949748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.252268 (E_RNA) where: Base-Base interactions energy: -429.997 where: short stacking energy: -165.158 Base-Backbone interact. energy: -0.000 local terms energy: -152.254672 where: bonds (distance) C4'-P energy: -19.914 bonds (distance) P-C4' energy: -29.505 flat angles C4'-P-C4' energy: -32.879 flat angles P-C4'-P energy: -21.100 tors. eta vs tors. theta energy: -48.858 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: 7, replica: 7 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -518.095103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.095103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.512598 (E_RNA) where: Base-Base interactions energy: -376.366 where: short stacking energy: -138.887 Base-Backbone interact. energy: 2.365 local terms energy: -144.511194 where: bonds (distance) C4'-P energy: -23.103 bonds (distance) P-C4' energy: -29.099 flat angles C4'-P-C4' energy: -28.679 flat angles P-C4'-P energy: -22.969 tors. eta vs tors. theta energy: -40.661 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: 9 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -519.180280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.180280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.244169 (E_RNA) where: Base-Base interactions energy: -385.609 where: short stacking energy: -147.009 Base-Backbone interact. energy: -0.163 local terms energy: -135.722284 where: bonds (distance) C4'-P energy: -27.803 bonds (distance) P-C4' energy: -23.846 flat angles C4'-P-C4' energy: -24.035 flat angles P-C4'-P energy: -18.752 tors. eta vs tors. theta energy: -41.286 Dist. restrs. and SS energy: 1.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.250 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -493.833545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.833545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.345259 (E_RNA) where: Base-Base interactions energy: -376.429 where: short stacking energy: -134.093 Base-Backbone interact. energy: 0.019 local terms energy: -117.935255 where: bonds (distance) C4'-P energy: -17.854 bonds (distance) P-C4' energy: -23.367 flat angles C4'-P-C4' energy: -29.227 flat angles P-C4'-P energy: -13.841 tors. eta vs tors. theta energy: -33.646 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: 10, replica: 8 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -437.892266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.892266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.736449 (E_RNA) where: Base-Base interactions energy: -334.851 where: short stacking energy: -127.313 Base-Backbone interact. energy: 1.124 local terms energy: -107.009470 where: bonds (distance) C4'-P energy: -17.050 bonds (distance) P-C4' energy: -18.133 flat angles C4'-P-C4' energy: -26.589 flat angles P-C4'-P energy: -12.661 tors. eta vs tors. theta energy: -32.577 Dist. restrs. and SS energy: 2.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -613.885960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.885960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.944925 (E_RNA) where: Base-Base interactions energy: -453.264 where: short stacking energy: -175.710 Base-Backbone interact. energy: -0.001 local terms energy: -160.679419 where: bonds (distance) C4'-P energy: -21.788 bonds (distance) P-C4' energy: -31.566 flat angles C4'-P-C4' energy: -29.861 flat angles P-C4'-P energy: -27.720 tors. eta vs tors. theta energy: -49.744 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: 1 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -605.316734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.316734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.602062 (E_RNA) where: Base-Base interactions energy: -446.218 where: short stacking energy: -175.704 Base-Backbone interact. energy: -0.574 local terms energy: -158.809342 where: bonds (distance) C4'-P energy: -27.623 bonds (distance) P-C4' energy: -26.469 flat angles C4'-P-C4' energy: -30.049 flat angles P-C4'-P energy: -22.301 tors. eta vs tors. theta energy: -52.367 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -598.869209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.869209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.212000 (E_RNA) where: Base-Base interactions energy: -429.528 where: short stacking energy: -163.918 Base-Backbone interact. energy: -0.003 local terms energy: -169.681441 where: bonds (distance) C4'-P energy: -31.532 bonds (distance) P-C4' energy: -35.028 flat angles C4'-P-C4' energy: -29.927 flat angles P-C4'-P energy: -23.609 tors. eta vs tors. theta energy: -49.585 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: 112 Temperature: 1.050000 Total energy: -579.450146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.450146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.037105 (E_RNA) where: Base-Base interactions energy: -422.967 where: short stacking energy: -165.358 Base-Backbone interact. energy: -0.122 local terms energy: -156.947995 where: bonds (distance) C4'-P energy: -27.519 bonds (distance) P-C4' energy: -25.481 flat angles C4'-P-C4' energy: -32.013 flat angles P-C4'-P energy: -20.537 tors. eta vs tors. theta energy: -51.397 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -588.632812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.632812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.074363 (E_RNA) where: Base-Base interactions energy: -424.889 where: short stacking energy: -162.331 Base-Backbone interact. energy: -0.005 local terms energy: -164.179805 where: bonds (distance) C4'-P energy: -26.227 bonds (distance) P-C4' energy: -32.958 flat angles C4'-P-C4' energy: -33.499 flat angles P-C4'-P energy: -20.608 tors. eta vs tors. theta energy: -50.888 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: 4 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -556.172063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.172063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.617727 (E_RNA) where: Base-Base interactions energy: -413.420 where: short stacking energy: -157.698 Base-Backbone interact. energy: -0.332 local terms energy: -145.246841 where: bonds (distance) C4'-P energy: -23.166 bonds (distance) P-C4' energy: -27.611 flat angles C4'-P-C4' energy: -26.672 flat angles P-C4'-P energy: -21.149 tors. eta vs tors. theta energy: -46.649 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.381 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -520.325350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.325350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.859596 (E_RNA) where: Base-Base interactions energy: -384.318 where: short stacking energy: -138.241 Base-Backbone interact. energy: 0.822 local terms energy: -137.619947 where: bonds (distance) C4'-P energy: -19.356 bonds (distance) P-C4' energy: -24.727 flat angles C4'-P-C4' energy: -32.502 flat angles P-C4'-P energy: -21.652 tors. eta vs tors. theta energy: -39.384 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -517.119740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.119740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.157835 (E_RNA) where: Base-Base interactions energy: -392.415 where: short stacking energy: -145.477 Base-Backbone interact. energy: 0.061 local terms energy: -125.803010 where: bonds (distance) C4'-P energy: -16.913 bonds (distance) P-C4' energy: -24.840 flat angles C4'-P-C4' energy: -22.728 flat angles P-C4'-P energy: -20.886 tors. eta vs tors. theta energy: -40.437 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -498.036624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.036624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.879433 (E_RNA) where: Base-Base interactions energy: -360.550 where: short stacking energy: -126.929 Base-Backbone interact. energy: -0.694 local terms energy: -137.635368 where: bonds (distance) C4'-P energy: -25.819 bonds (distance) P-C4' energy: -25.707 flat angles C4'-P-C4' energy: -27.696 flat angles P-C4'-P energy: -22.059 tors. eta vs tors. theta energy: -36.354 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -470.006569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.006569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.486581 (E_RNA) where: Base-Base interactions energy: -349.454 where: short stacking energy: -131.934 Base-Backbone interact. energy: -0.361 local terms energy: -121.671872 where: bonds (distance) C4'-P energy: -17.788 bonds (distance) P-C4' energy: -19.879 flat angles C4'-P-C4' energy: -19.445 flat angles P-C4'-P energy: -26.141 tors. eta vs tors. theta energy: -38.418 Dist. restrs. and SS energy: 1.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -612.875842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.875842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.978019 (E_RNA) where: Base-Base interactions energy: -447.435 where: short stacking energy: -170.555 Base-Backbone interact. energy: -0.001 local terms energy: -165.542371 where: bonds (distance) C4'-P energy: -27.631 bonds (distance) P-C4' energy: -29.325 flat angles C4'-P-C4' energy: -31.380 flat angles P-C4'-P energy: -26.287 tors. eta vs tors. theta energy: -50.920 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: 1 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -612.369216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.369216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.503434 (E_RNA) where: Base-Base interactions energy: -445.327 where: short stacking energy: -166.441 Base-Backbone interact. energy: -0.001 local terms energy: -167.175358 where: bonds (distance) C4'-P energy: -29.885 bonds (distance) P-C4' energy: -27.994 flat angles C4'-P-C4' energy: -30.182 flat angles P-C4'-P energy: -29.122 tors. eta vs tors. theta energy: -49.992 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -595.002210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.002210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.349036 (E_RNA) where: Base-Base interactions energy: -437.581 where: short stacking energy: -170.958 Base-Backbone interact. energy: 0.049 local terms energy: -157.816376 where: bonds (distance) C4'-P energy: -27.330 bonds (distance) P-C4' energy: -21.171 flat angles C4'-P-C4' energy: -34.767 flat angles P-C4'-P energy: -22.236 tors. eta vs tors. theta energy: -52.313 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -591.082865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.082865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.179795 (E_RNA) where: Base-Base interactions energy: -425.408 where: short stacking energy: -166.458 Base-Backbone interact. energy: -0.002 local terms energy: -165.770091 where: bonds (distance) C4'-P energy: -24.942 bonds (distance) P-C4' energy: -29.655 flat angles C4'-P-C4' energy: -34.886 flat angles P-C4'-P energy: -24.009 tors. eta vs tors. theta energy: -52.277 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: 5, replica: 10 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -583.470209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.470209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.786270 (E_RNA) where: Base-Base interactions energy: -432.414 where: short stacking energy: -164.479 Base-Backbone interact. energy: -0.007 local terms energy: -151.365103 where: bonds (distance) C4'-P energy: -27.076 bonds (distance) P-C4' energy: -27.704 flat angles C4'-P-C4' energy: -25.661 flat angles P-C4'-P energy: -20.974 tors. eta vs tors. theta energy: -49.949 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: 113 Temperature: 1.150000 Total energy: -550.522376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.522376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.648289 (E_RNA) where: Base-Base interactions energy: -412.844 where: short stacking energy: -153.048 Base-Backbone interact. energy: -0.398 local terms energy: -137.411986 where: bonds (distance) C4'-P energy: -26.756 bonds (distance) P-C4' energy: -15.714 flat angles C4'-P-C4' energy: -28.197 flat angles P-C4'-P energy: -23.579 tors. eta vs tors. theta energy: -43.165 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -526.189682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.189682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.361597 (E_RNA) where: Base-Base interactions energy: -390.221 where: short stacking energy: -143.069 Base-Backbone interact. energy: 1.480 local terms energy: -139.743000 where: bonds (distance) C4'-P energy: -22.607 bonds (distance) P-C4' energy: -23.391 flat angles C4'-P-C4' energy: -31.268 flat angles P-C4'-P energy: -24.226 tors. eta vs tors. theta energy: -38.251 Dist. restrs. and SS energy: 1.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.122 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -501.044344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.044344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.178819 (E_RNA) where: Base-Base interactions energy: -373.531 where: short stacking energy: -138.188 Base-Backbone interact. energy: -0.062 local terms energy: -128.585477 where: bonds (distance) C4'-P energy: -23.497 bonds (distance) P-C4' energy: -18.862 flat angles C4'-P-C4' energy: -33.352 flat angles P-C4'-P energy: -17.566 tors. eta vs tors. theta energy: -35.308 Dist. restrs. and SS energy: 1.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -493.777305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.777305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.978263 (E_RNA) where: Base-Base interactions energy: -369.892 where: short stacking energy: -129.145 Base-Backbone interact. energy: 2.347 local terms energy: -127.433550 where: bonds (distance) C4'-P energy: -25.329 bonds (distance) P-C4' energy: -28.703 flat angles C4'-P-C4' energy: -22.516 flat angles P-C4'-P energy: -13.761 tors. eta vs tors. theta energy: -37.125 Dist. restrs. and SS energy: 1.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -470.842550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.842550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.886833 (E_RNA) where: Base-Base interactions energy: -348.675 where: short stacking energy: -122.806 Base-Backbone interact. energy: 1.222 local terms energy: -124.433487 where: bonds (distance) C4'-P energy: -22.169 bonds (distance) P-C4' energy: -18.775 flat angles C4'-P-C4' energy: -26.231 flat angles P-C4'-P energy: -16.340 tors. eta vs tors. theta energy: -40.918 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: 1, replica: 1 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -613.299841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.299841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.332575 (E_RNA) where: Base-Base interactions energy: -445.827 where: short stacking energy: -169.277 Base-Backbone interact. energy: -0.004 local terms energy: -168.731937 where: bonds (distance) C4'-P energy: -29.694 bonds (distance) P-C4' energy: -32.191 flat angles C4'-P-C4' energy: -32.831 flat angles P-C4'-P energy: -22.733 tors. eta vs tors. theta energy: -51.283 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.231 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -603.286355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.286355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.463150 (E_RNA) where: Base-Base interactions energy: -437.340 where: short stacking energy: -170.277 Base-Backbone interact. energy: -0.000 local terms energy: -166.482935 where: bonds (distance) C4'-P energy: -28.464 bonds (distance) P-C4' energy: -32.616 flat angles C4'-P-C4' energy: -31.765 flat angles P-C4'-P energy: -25.839 tors. eta vs tors. theta energy: -47.799 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.361 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -598.713573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.713573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.929356 (E_RNA) where: Base-Base interactions energy: -438.906 where: short stacking energy: -167.827 Base-Backbone interact. energy: 0.137 local terms energy: -160.159652 where: bonds (distance) C4'-P energy: -30.233 bonds (distance) P-C4' energy: -28.183 flat angles C4'-P-C4' energy: -27.909 flat angles P-C4'-P energy: -24.206 tors. eta vs tors. theta energy: -49.629 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: 6 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -582.662858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.662858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.953581 (E_RNA) where: Base-Base interactions energy: -437.047 where: short stacking energy: -166.682 Base-Backbone interact. energy: -0.018 local terms energy: -145.888859 where: bonds (distance) C4'-P energy: -24.720 bonds (distance) P-C4' energy: -20.907 flat angles C4'-P-C4' energy: -34.375 flat angles P-C4'-P energy: -14.927 tors. eta vs tors. theta energy: -50.960 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: 114 Temperature: 1.100000 Total energy: -570.054005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.054005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.271050 (E_RNA) where: Base-Base interactions energy: -413.968 where: short stacking energy: -150.073 Base-Backbone interact. energy: -0.334 local terms energy: -156.627334 where: bonds (distance) C4'-P energy: -31.253 bonds (distance) P-C4' energy: -28.749 flat angles C4'-P-C4' energy: -30.036 flat angles P-C4'-P energy: -21.226 tors. eta vs tors. theta energy: -45.364 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.658 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -586.699379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.699379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.990092 (E_RNA) where: Base-Base interactions energy: -430.309 where: short stacking energy: -166.230 Base-Backbone interact. energy: -0.246 local terms energy: -156.675898 where: bonds (distance) C4'-P energy: -30.736 bonds (distance) P-C4' energy: -26.776 flat angles C4'-P-C4' energy: -30.529 flat angles P-C4'-P energy: -19.350 tors. eta vs tors. theta energy: -49.284 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.241 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -517.841489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.841489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.419716 (E_RNA) where: Base-Base interactions energy: -375.305 where: short stacking energy: -142.058 Base-Backbone interact. energy: 1.014 local terms energy: -145.233209 where: bonds (distance) C4'-P energy: -20.567 bonds (distance) P-C4' energy: -29.956 flat angles C4'-P-C4' energy: -32.714 flat angles P-C4'-P energy: -24.223 tors. eta vs tors. theta energy: -37.773 Dist. restrs. and SS energy: 1.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -507.144147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.144147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.026233 (E_RNA) where: Base-Base interactions energy: -374.769 where: short stacking energy: -146.310 Base-Backbone interact. energy: 2.583 local terms energy: -136.839831 where: bonds (distance) C4'-P energy: -25.961 bonds (distance) P-C4' energy: -19.084 flat angles C4'-P-C4' energy: -30.910 flat angles P-C4'-P energy: -23.532 tors. eta vs tors. theta energy: -37.352 Dist. restrs. and SS energy: 1.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -486.177408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.177408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.367885 (E_RNA) where: Base-Base interactions energy: -368.333 where: short stacking energy: -137.531 Base-Backbone interact. energy: 0.669 local terms energy: -120.703757 where: bonds (distance) C4'-P energy: -27.435 bonds (distance) P-C4' energy: -17.380 flat angles C4'-P-C4' energy: -25.327 flat angles P-C4'-P energy: -14.852 tors. eta vs tors. theta energy: -35.709 Dist. restrs. and SS energy: 2.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -464.488627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.488627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.706199 (E_RNA) where: Base-Base interactions energy: -346.805 where: short stacking energy: -127.003 Base-Backbone interact. energy: -0.381 local terms energy: -123.519546 where: bonds (distance) C4'-P energy: -17.690 bonds (distance) P-C4' energy: -27.899 flat angles C4'-P-C4' energy: -28.117 flat angles P-C4'-P energy: -13.752 tors. eta vs tors. theta energy: -36.062 Dist. restrs. and SS energy: 6.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -612.512650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.512650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.734768 (E_RNA) where: Base-Base interactions energy: -453.525 where: short stacking energy: -178.623 Base-Backbone interact. energy: -0.001 local terms energy: -159.222907 where: bonds (distance) C4'-P energy: -23.652 bonds (distance) P-C4' energy: -28.288 flat angles C4'-P-C4' energy: -34.021 flat angles P-C4'-P energy: -22.813 tors. eta vs tors. theta energy: -50.449 Dist. restrs. and SS energy: 0.222 (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: 115 Temperature: 0.950000 Total energy: -609.804560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.804560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.193913 (E_RNA) where: Base-Base interactions energy: -441.786 where: short stacking energy: -174.064 Base-Backbone interact. energy: -0.280 local terms energy: -168.128412 where: bonds (distance) C4'-P energy: -28.073 bonds (distance) P-C4' energy: -34.154 flat angles C4'-P-C4' energy: -32.650 flat angles P-C4'-P energy: -23.702 tors. eta vs tors. theta energy: -49.550 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -592.468195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.468195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.538363 (E_RNA) where: Base-Base interactions energy: -447.925 where: short stacking energy: -170.874 Base-Backbone interact. energy: -0.165 local terms energy: -144.448180 where: bonds (distance) C4'-P energy: -28.196 bonds (distance) P-C4' energy: -18.319 flat angles C4'-P-C4' energy: -27.223 flat angles P-C4'-P energy: -22.184 tors. eta vs tors. theta energy: -48.526 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: 4, replica: 4 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -578.038265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.038265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.263223 (E_RNA) where: Base-Base interactions energy: -429.371 where: short stacking energy: -165.289 Base-Backbone interact. energy: -0.328 local terms energy: -149.529655 where: bonds (distance) C4'-P energy: -27.195 bonds (distance) P-C4' energy: -29.246 flat angles C4'-P-C4' energy: -24.899 flat angles P-C4'-P energy: -22.954 tors. eta vs tors. theta energy: -45.237 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.965 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -578.036587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.036587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.403218 (E_RNA) where: Base-Base interactions energy: -431.379 where: short stacking energy: -167.129 Base-Backbone interact. energy: -0.002 local terms energy: -147.021804 where: bonds (distance) C4'-P energy: -25.663 bonds (distance) P-C4' energy: -20.967 flat angles C4'-P-C4' energy: -31.280 flat angles P-C4'-P energy: -20.166 tors. eta vs tors. theta energy: -48.946 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: 10 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -576.527228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.527228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.959185 (E_RNA) where: Base-Base interactions energy: -421.653 where: short stacking energy: -168.225 Base-Backbone interact. energy: -0.167 local terms energy: -155.139255 where: bonds (distance) C4'-P energy: -23.964 bonds (distance) P-C4' energy: -25.900 flat angles C4'-P-C4' energy: -30.917 flat angles P-C4'-P energy: -24.617 tors. eta vs tors. theta energy: -49.741 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -521.847444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.847444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.165874 (E_RNA) where: Base-Base interactions energy: -385.563 where: short stacking energy: -142.920 Base-Backbone interact. energy: -0.352 local terms energy: -136.251573 where: bonds (distance) C4'-P energy: -14.344 bonds (distance) P-C4' energy: -28.494 flat angles C4'-P-C4' energy: -32.363 flat angles P-C4'-P energy: -21.608 tors. eta vs tors. theta energy: -39.442 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -497.220155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.220155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.848906 (E_RNA) where: Base-Base interactions energy: -372.965 where: short stacking energy: -141.648 Base-Backbone interact. energy: -0.368 local terms energy: -125.515089 where: bonds (distance) C4'-P energy: -24.883 bonds (distance) P-C4' energy: -21.627 flat angles C4'-P-C4' energy: -24.625 flat angles P-C4'-P energy: -19.762 tors. eta vs tors. theta energy: -34.618 Dist. restrs. and SS energy: 1.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -478.052011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.052011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.551687 (E_RNA) where: Base-Base interactions energy: -359.396 where: short stacking energy: -139.509 Base-Backbone interact. energy: -0.120 local terms energy: -125.036103 where: bonds (distance) C4'-P energy: -13.693 bonds (distance) P-C4' energy: -21.594 flat angles C4'-P-C4' energy: -31.211 flat angles P-C4'-P energy: -20.185 tors. eta vs tors. theta energy: -38.354 Dist. restrs. and SS energy: 6.500 (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: 8 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -495.903644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.903644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.264984 (E_RNA) where: Base-Base interactions energy: -363.454 where: short stacking energy: -135.031 Base-Backbone interact. energy: -1.810 local terms energy: -133.001400 where: bonds (distance) C4'-P energy: -17.942 bonds (distance) P-C4' energy: -25.976 flat angles C4'-P-C4' energy: -31.512 flat angles P-C4'-P energy: -20.512 tors. eta vs tors. theta energy: -37.059 Dist. restrs. and SS energy: 2.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -616.943503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.943503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.116124 (E_RNA) where: Base-Base interactions energy: -444.279 where: short stacking energy: -177.030 Base-Backbone interact. energy: -0.197 local terms energy: -172.639950 where: bonds (distance) C4'-P energy: -29.600 bonds (distance) P-C4' energy: -28.050 flat angles C4'-P-C4' energy: -33.980 flat angles P-C4'-P energy: -27.753 tors. eta vs tors. theta energy: -53.257 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: 1 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -606.931940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.931940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.011837 (E_RNA) where: Base-Base interactions energy: -440.999 where: short stacking energy: -170.965 Base-Backbone interact. energy: -0.001 local terms energy: -166.011735 where: bonds (distance) C4'-P energy: -28.188 bonds (distance) P-C4' energy: -30.725 flat angles C4'-P-C4' energy: -33.229 flat angles P-C4'-P energy: -23.888 tors. eta vs tors. theta energy: -49.982 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: 3 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -598.527480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.527480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.784732 (E_RNA) where: Base-Base interactions energy: -442.845 where: short stacking energy: -170.517 Base-Backbone interact. energy: -0.122 local terms energy: -155.816987 where: bonds (distance) C4'-P energy: -17.468 bonds (distance) P-C4' energy: -29.309 flat angles C4'-P-C4' energy: -32.928 flat angles P-C4'-P energy: -24.179 tors. eta vs tors. theta energy: -51.933 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: 4 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -575.784556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.784556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.020848 (E_RNA) where: Base-Base interactions energy: -421.463 where: short stacking energy: -154.983 Base-Backbone interact. energy: -1.464 local terms energy: -153.093260 where: bonds (distance) C4'-P energy: -32.297 bonds (distance) P-C4' energy: -24.330 flat angles C4'-P-C4' energy: -26.929 flat angles P-C4'-P energy: -24.815 tors. eta vs tors. theta energy: -44.723 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -580.258911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.258911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.512435 (E_RNA) where: Base-Base interactions energy: -422.912 where: short stacking energy: -158.287 Base-Backbone interact. energy: -0.218 local terms energy: -157.382483 where: bonds (distance) C4'-P energy: -27.802 bonds (distance) P-C4' energy: -24.782 flat angles C4'-P-C4' energy: -30.201 flat angles P-C4'-P energy: -25.649 tors. eta vs tors. theta energy: -48.949 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -583.222647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.222647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.577635 (E_RNA) where: Base-Base interactions energy: -428.979 where: short stacking energy: -169.098 Base-Backbone interact. energy: -0.157 local terms energy: -154.900103 where: bonds (distance) C4'-P energy: -31.020 bonds (distance) P-C4' energy: -24.678 flat angles C4'-P-C4' energy: -27.596 flat angles P-C4'-P energy: -22.229 tors. eta vs tors. theta energy: -49.377 Dist. restrs. and SS energy: 0.355 (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: 2 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -507.477852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.477852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.567107 (E_RNA) where: Base-Base interactions energy: -380.871 where: short stacking energy: -147.409 Base-Backbone interact. energy: 0.176 local terms energy: -127.872499 where: bonds (distance) C4'-P energy: -21.490 bonds (distance) P-C4' energy: -21.376 flat angles C4'-P-C4' energy: -29.349 flat angles P-C4'-P energy: -17.310 tors. eta vs tors. theta energy: -38.347 Dist. restrs. and SS energy: 1.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -508.261166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.261166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.257636 (E_RNA) where: Base-Base interactions energy: -373.132 where: short stacking energy: -135.932 Base-Backbone interact. energy: -0.082 local terms energy: -139.043331 where: bonds (distance) C4'-P energy: -29.157 bonds (distance) P-C4' energy: -27.254 flat angles C4'-P-C4' energy: -29.142 flat angles P-C4'-P energy: -14.381 tors. eta vs tors. theta energy: -39.108 Dist. restrs. and SS energy: 3.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -487.695981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.695981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.251540 (E_RNA) where: Base-Base interactions energy: -369.058 where: short stacking energy: -126.866 Base-Backbone interact. energy: 0.968 local terms energy: -120.161418 where: bonds (distance) C4'-P energy: -20.597 bonds (distance) P-C4' energy: -23.829 flat angles C4'-P-C4' energy: -19.567 flat angles P-C4'-P energy: -19.847 tors. eta vs tors. theta energy: -36.322 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -504.195150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.195150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.685182 (E_RNA) where: Base-Base interactions energy: -375.874 where: short stacking energy: -138.392 Base-Backbone interact. energy: -1.094 local terms energy: -128.718050 where: bonds (distance) C4'-P energy: -24.078 bonds (distance) P-C4' energy: -26.731 flat angles C4'-P-C4' energy: -27.447 flat angles P-C4'-P energy: -15.431 tors. eta vs tors. theta energy: -35.030 Dist. restrs. and SS energy: 1.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -615.825228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.825228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.993507 (E_RNA) where: Base-Base interactions energy: -445.898 where: short stacking energy: -173.173 Base-Backbone interact. energy: -0.000 local terms energy: -170.396151 where: bonds (distance) C4'-P energy: -29.939 bonds (distance) P-C4' energy: -32.880 flat angles C4'-P-C4' energy: -30.419 flat angles P-C4'-P energy: -25.279 tors. eta vs tors. theta energy: -51.879 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.301 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -604.267814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.267814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.372003 (E_RNA) where: Base-Base interactions energy: -439.513 where: short stacking energy: -170.494 Base-Backbone interact. energy: -0.041 local terms energy: -164.817377 where: bonds (distance) C4'-P energy: -22.995 bonds (distance) P-C4' energy: -31.043 flat angles C4'-P-C4' energy: -31.734 flat angles P-C4'-P energy: -27.826 tors. eta vs tors. theta energy: -51.220 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -603.657511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.657511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.882278 (E_RNA) where: Base-Base interactions energy: -436.327 where: short stacking energy: -168.166 Base-Backbone interact. energy: -0.001 local terms energy: -167.554534 where: bonds (distance) C4'-P energy: -33.208 bonds (distance) P-C4' energy: -26.308 flat angles C4'-P-C4' energy: -31.689 flat angles P-C4'-P energy: -24.400 tors. eta vs tors. theta energy: -51.950 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: 6 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -582.346341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.346341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.681769 (E_RNA) where: Base-Base interactions energy: -429.865 where: short stacking energy: -170.382 Base-Backbone interact. energy: -0.003 local terms energy: -152.813907 where: bonds (distance) C4'-P energy: -22.269 bonds (distance) P-C4' energy: -30.612 flat angles C4'-P-C4' energy: -30.496 flat angles P-C4'-P energy: -23.772 tors. eta vs tors. theta energy: -45.664 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: 4 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -560.479749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.479749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.774991 (E_RNA) where: Base-Base interactions energy: -409.975 where: short stacking energy: -151.938 Base-Backbone interact. energy: -0.584 local terms energy: -150.215656 where: bonds (distance) C4'-P energy: -24.671 bonds (distance) P-C4' energy: -26.020 flat angles C4'-P-C4' energy: -31.768 flat angles P-C4'-P energy: -23.074 tors. eta vs tors. theta energy: -44.683 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -570.683594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.683594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.035641 (E_RNA) where: Base-Base interactions energy: -423.179 where: short stacking energy: -161.621 Base-Backbone interact. energy: -0.001 local terms energy: -147.855531 where: bonds (distance) C4'-P energy: -23.119 bonds (distance) P-C4' energy: -25.553 flat angles C4'-P-C4' energy: -30.987 flat angles P-C4'-P energy: -20.907 tors. eta vs tors. theta energy: -47.290 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: 7, replica: 2 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -502.798803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.798803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.743528 (E_RNA) where: Base-Base interactions energy: -374.378 where: short stacking energy: -136.684 Base-Backbone interact. energy: 0.317 local terms energy: -129.682157 where: bonds (distance) C4'-P energy: -19.739 bonds (distance) P-C4' energy: -20.494 flat angles C4'-P-C4' energy: -28.420 flat angles P-C4'-P energy: -20.820 tors. eta vs tors. theta energy: -40.209 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -504.991725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.991725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.440566 (E_RNA) where: Base-Base interactions energy: -374.132 where: short stacking energy: -137.981 Base-Backbone interact. energy: -0.079 local terms energy: -132.229651 where: bonds (distance) C4'-P energy: -24.487 bonds (distance) P-C4' energy: -27.998 flat angles C4'-P-C4' energy: -27.032 flat angles P-C4'-P energy: -12.858 tors. eta vs tors. theta energy: -39.854 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: 9, replica: 7 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -491.929729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.929729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.019700 (E_RNA) where: Base-Base interactions energy: -360.915 where: short stacking energy: -144.061 Base-Backbone interact. energy: -0.059 local terms energy: -133.045558 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -19.701 flat angles C4'-P-C4' energy: -28.772 flat angles P-C4'-P energy: -21.996 tors. eta vs tors. theta energy: -37.895 Dist. restrs. and SS energy: 2.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -493.729243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.729243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.215004 (E_RNA) where: Base-Base interactions energy: -363.576 where: short stacking energy: -137.840 Base-Backbone interact. energy: 1.744 local terms energy: -134.382423 where: bonds (distance) C4'-P energy: -21.418 bonds (distance) P-C4' energy: -28.089 flat angles C4'-P-C4' energy: -26.968 flat angles P-C4'-P energy: -19.920 tors. eta vs tors. theta energy: -37.987 Dist. restrs. and SS energy: 2.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -623.204945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.204945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.389506 (E_RNA) where: Base-Base interactions energy: -454.637 where: short stacking energy: -176.897 Base-Backbone interact. energy: -0.001 local terms energy: -169.087739 where: bonds (distance) C4'-P energy: -27.228 bonds (distance) P-C4' energy: -30.001 flat angles C4'-P-C4' energy: -31.480 flat angles P-C4'-P energy: -28.437 tors. eta vs tors. theta energy: -51.942 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.336 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -601.172804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.172804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.309616 (E_RNA) where: Base-Base interactions energy: -447.995 where: short stacking energy: -173.070 Base-Backbone interact. energy: -0.001 local terms energy: -153.411518 where: bonds (distance) C4'-P energy: -26.329 bonds (distance) P-C4' energy: -30.484 flat angles C4'-P-C4' energy: -26.111 flat angles P-C4'-P energy: -20.169 tors. eta vs tors. theta energy: -50.320 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -584.897369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.897369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.029017 (E_RNA) where: Base-Base interactions energy: -432.266 where: short stacking energy: -166.935 Base-Backbone interact. energy: -0.003 local terms energy: -152.759890 where: bonds (distance) C4'-P energy: -23.237 bonds (distance) P-C4' energy: -27.815 flat angles C4'-P-C4' energy: -27.688 flat angles P-C4'-P energy: -24.173 tors. eta vs tors. theta energy: -49.846 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -592.372689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.372689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.611962 (E_RNA) where: Base-Base interactions energy: -435.039 where: short stacking energy: -169.432 Base-Backbone interact. energy: -0.001 local terms energy: -157.571939 where: bonds (distance) C4'-P energy: -25.084 bonds (distance) P-C4' energy: -27.745 flat angles C4'-P-C4' energy: -32.956 flat angles P-C4'-P energy: -24.475 tors. eta vs tors. theta energy: -47.312 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -580.904600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.904600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.347527 (E_RNA) where: Base-Base interactions energy: -431.564 where: short stacking energy: -168.558 Base-Backbone interact. energy: -0.001 local terms energy: -149.782762 where: bonds (distance) C4'-P energy: -22.499 bonds (distance) P-C4' energy: -22.285 flat angles C4'-P-C4' energy: -33.253 flat angles P-C4'-P energy: -23.927 tors. eta vs tors. theta energy: -47.819 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: 118 Temperature: 1.150000 Total energy: -565.356571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.356571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.513124 (E_RNA) where: Base-Base interactions energy: -420.472 where: short stacking energy: -155.140 Base-Backbone interact. energy: -0.404 local terms energy: -144.961415 where: bonds (distance) C4'-P energy: -27.671 bonds (distance) P-C4' energy: -27.393 flat angles C4'-P-C4' energy: -29.423 flat angles P-C4'-P energy: -16.840 tors. eta vs tors. theta energy: -43.635 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.324 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -516.966299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.966299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.717544 (E_RNA) where: Base-Base interactions energy: -380.876 where: short stacking energy: -143.927 Base-Backbone interact. energy: -0.029 local terms energy: -136.811889 where: bonds (distance) C4'-P energy: -22.369 bonds (distance) P-C4' energy: -23.720 flat angles C4'-P-C4' energy: -28.793 flat angles P-C4'-P energy: -21.642 tors. eta vs tors. theta energy: -40.288 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: 8, replica: 2 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -497.745866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.745866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.267715 (E_RNA) where: Base-Base interactions energy: -365.608 where: short stacking energy: -140.508 Base-Backbone interact. energy: -0.007 local terms energy: -135.652524 where: bonds (distance) C4'-P energy: -20.050 bonds (distance) P-C4' energy: -23.440 flat angles C4'-P-C4' energy: -29.723 flat angles P-C4'-P energy: -24.531 tors. eta vs tors. theta energy: -37.908 Dist. restrs. and SS energy: 3.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -506.068967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.068967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.018925 (E_RNA) where: Base-Base interactions energy: -371.629 where: short stacking energy: -141.712 Base-Backbone interact. energy: 0.893 local terms energy: -136.282847 where: bonds (distance) C4'-P energy: -26.462 bonds (distance) P-C4' energy: -23.721 flat angles C4'-P-C4' energy: -29.375 flat angles P-C4'-P energy: -20.798 tors. eta vs tors. theta energy: -35.926 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: 10, replica: 7 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -480.008401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.008401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.941377 (E_RNA) where: Base-Base interactions energy: -361.818 where: short stacking energy: -143.588 Base-Backbone interact. energy: -0.465 local terms energy: -122.222201 where: bonds (distance) C4'-P energy: -19.687 bonds (distance) P-C4' energy: -17.044 flat angles C4'-P-C4' energy: -28.376 flat angles P-C4'-P energy: -22.428 tors. eta vs tors. theta energy: -34.688 Dist. restrs. and SS energy: 3.933 (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: 5 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -611.705465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.705465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.842473 (E_RNA) where: Base-Base interactions energy: -447.411 where: short stacking energy: -171.049 Base-Backbone interact. energy: -0.001 local terms energy: -164.770556 where: bonds (distance) C4'-P energy: -26.811 bonds (distance) P-C4' energy: -23.617 flat angles C4'-P-C4' energy: -34.595 flat angles P-C4'-P energy: -27.900 tors. eta vs tors. theta energy: -51.848 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.339 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -595.742910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.742910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.476951 (E_RNA) where: Base-Base interactions energy: -433.605 where: short stacking energy: -168.893 Base-Backbone interact. energy: -0.007 local terms energy: -162.865660 where: bonds (distance) C4'-P energy: -27.680 bonds (distance) P-C4' energy: -26.578 flat angles C4'-P-C4' energy: -33.605 flat angles P-C4'-P energy: -25.452 tors. eta vs tors. theta energy: -49.551 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: 3, replica: 3 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -596.143389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.143389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.636693 (E_RNA) where: Base-Base interactions energy: -440.953 where: short stacking energy: -169.706 Base-Backbone interact. energy: -0.003 local terms energy: -155.717125 where: bonds (distance) C4'-P energy: -29.100 bonds (distance) P-C4' energy: -23.383 flat angles C4'-P-C4' energy: -30.613 flat angles P-C4'-P energy: -24.850 tors. eta vs tors. theta energy: -47.772 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -581.163955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.163955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.785297 (E_RNA) where: Base-Base interactions energy: -424.988 where: short stacking energy: -167.025 Base-Backbone interact. energy: -0.043 local terms energy: -158.794702 where: bonds (distance) C4'-P energy: -23.174 bonds (distance) P-C4' energy: -29.385 flat angles C4'-P-C4' energy: -33.825 flat angles P-C4'-P energy: -22.529 tors. eta vs tors. theta energy: -49.883 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.040 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -579.385140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.385140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.465320 (E_RNA) where: Base-Base interactions energy: -431.374 where: short stacking energy: -164.552 Base-Backbone interact. energy: -0.002 local terms energy: -148.089732 where: bonds (distance) C4'-P energy: -21.208 bonds (distance) P-C4' energy: -25.960 flat angles C4'-P-C4' energy: -29.829 flat angles P-C4'-P energy: -23.047 tors. eta vs tors. theta energy: -48.045 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -562.975853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.975853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.528673 (E_RNA) where: Base-Base interactions energy: -412.170 where: short stacking energy: -158.281 Base-Backbone interact. energy: -0.760 local terms energy: -150.598750 where: bonds (distance) C4'-P energy: -24.691 bonds (distance) P-C4' energy: -27.755 flat angles C4'-P-C4' energy: -31.491 flat angles P-C4'-P energy: -21.635 tors. eta vs tors. theta energy: -45.028 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -520.411552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.411552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.845657 (E_RNA) where: Base-Base interactions energy: -389.252 where: short stacking energy: -138.009 Base-Backbone interact. energy: 1.302 local terms energy: -132.895994 where: bonds (distance) C4'-P energy: -16.999 bonds (distance) P-C4' energy: -28.653 flat angles C4'-P-C4' energy: -31.077 flat angles P-C4'-P energy: -15.707 tors. eta vs tors. theta energy: -40.460 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -515.914444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.914444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.209048 (E_RNA) where: Base-Base interactions energy: -381.918 where: short stacking energy: -136.946 Base-Backbone interact. energy: 1.199 local terms energy: -135.489876 where: bonds (distance) C4'-P energy: -23.866 bonds (distance) P-C4' energy: -15.837 flat angles C4'-P-C4' energy: -30.939 flat angles P-C4'-P energy: -23.395 tors. eta vs tors. theta energy: -41.454 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -484.771747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.771747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.054579 (E_RNA) where: Base-Base interactions energy: -355.251 where: short stacking energy: -129.220 Base-Backbone interact. energy: 1.278 local terms energy: -132.081649 where: bonds (distance) C4'-P energy: -21.693 bonds (distance) P-C4' energy: -25.183 flat angles C4'-P-C4' energy: -29.120 flat angles P-C4'-P energy: -17.246 tors. eta vs tors. theta energy: -38.839 Dist. restrs. and SS energy: 1.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -470.382977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.382977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.836229 (E_RNA) where: Base-Base interactions energy: -360.295 where: short stacking energy: -137.866 Base-Backbone interact. energy: 5.419 local terms energy: -118.959928 where: bonds (distance) C4'-P energy: -17.837 bonds (distance) P-C4' energy: -26.221 flat angles C4'-P-C4' energy: -21.943 flat angles P-C4'-P energy: -15.003 tors. eta vs tors. theta energy: -37.956 Dist. restrs. and SS energy: 3.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -609.644392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.644392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.655132 (E_RNA) where: Base-Base interactions energy: -445.428 where: short stacking energy: -177.041 Base-Backbone interact. energy: -0.004 local terms energy: -164.223514 where: bonds (distance) C4'-P energy: -29.635 bonds (distance) P-C4' energy: -24.866 flat angles C4'-P-C4' energy: -34.083 flat angles P-C4'-P energy: -24.066 tors. eta vs tors. theta energy: -51.573 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -610.231440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.231440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.446246 (E_RNA) where: Base-Base interactions energy: -447.738 where: short stacking energy: -172.572 Base-Backbone interact. energy: -0.001 local terms energy: -162.707964 where: bonds (distance) C4'-P energy: -31.671 bonds (distance) P-C4' energy: -26.932 flat angles C4'-P-C4' energy: -30.302 flat angles P-C4'-P energy: -24.249 tors. eta vs tors. theta energy: -49.554 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: 10 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -587.279313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.279313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.346853 (E_RNA) where: Base-Base interactions energy: -434.012 where: short stacking energy: -167.062 Base-Backbone interact. energy: -0.002 local terms energy: -153.332930 where: bonds (distance) C4'-P energy: -24.082 bonds (distance) P-C4' energy: -25.440 flat angles C4'-P-C4' energy: -29.770 flat angles P-C4'-P energy: -24.762 tors. eta vs tors. theta energy: -49.279 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -600.634809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.634809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.905712 (E_RNA) where: Base-Base interactions energy: -432.032 where: short stacking energy: -167.389 Base-Backbone interact. energy: -0.001 local terms energy: -168.873354 where: bonds (distance) C4'-P energy: -30.954 bonds (distance) P-C4' energy: -32.796 flat angles C4'-P-C4' energy: -30.515 flat angles P-C4'-P energy: -22.212 tors. eta vs tors. theta energy: -52.396 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -561.650502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.650502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.976849 (E_RNA) where: Base-Base interactions energy: -414.030 where: short stacking energy: -159.038 Base-Backbone interact. energy: -0.380 local terms energy: -147.566661 where: bonds (distance) C4'-P energy: -24.935 bonds (distance) P-C4' energy: -26.691 flat angles C4'-P-C4' energy: -29.427 flat angles P-C4'-P energy: -19.100 tors. eta vs tors. theta energy: -47.413 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -575.911607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.911607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.773774 (E_RNA) where: Base-Base interactions energy: -421.102 where: short stacking energy: -164.512 Base-Backbone interact. energy: -0.000 local terms energy: -155.671192 where: bonds (distance) C4'-P energy: -24.387 bonds (distance) P-C4' energy: -26.096 flat angles C4'-P-C4' energy: -31.998 flat angles P-C4'-P energy: -22.316 tors. eta vs tors. theta energy: -50.873 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: 9 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -511.850119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.850119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.415676 (E_RNA) where: Base-Base interactions energy: -376.046 where: short stacking energy: -138.995 Base-Backbone interact. energy: 0.538 local terms energy: -138.907895 where: bonds (distance) C4'-P energy: -21.523 bonds (distance) P-C4' energy: -25.776 flat angles C4'-P-C4' energy: -31.048 flat angles P-C4'-P energy: -23.100 tors. eta vs tors. theta energy: -37.461 Dist. restrs. and SS energy: 2.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -510.418679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.418679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.889981 (E_RNA) where: Base-Base interactions energy: -379.874 where: short stacking energy: -142.473 Base-Backbone interact. energy: -0.667 local terms energy: -131.348873 where: bonds (distance) C4'-P energy: -19.999 bonds (distance) P-C4' energy: -23.322 flat angles C4'-P-C4' energy: -26.439 flat angles P-C4'-P energy: -22.555 tors. eta vs tors. theta energy: -39.034 Dist. restrs. and SS energy: 1.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -502.644278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.644278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.880881 (E_RNA) where: Base-Base interactions energy: -387.839 where: short stacking energy: -149.013 Base-Backbone interact. energy: 3.624 local terms energy: -119.666384 where: bonds (distance) C4'-P energy: -7.005 bonds (distance) P-C4' energy: -22.477 flat angles C4'-P-C4' energy: -30.485 flat angles P-C4'-P energy: -20.089 tors. eta vs tors. theta energy: -39.611 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: 10, replica: 2 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -476.403091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.403091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.389790 (E_RNA) where: Base-Base interactions energy: -355.011 where: short stacking energy: -128.916 Base-Backbone interact. energy: 1.045 local terms energy: -124.423801 where: bonds (distance) C4'-P energy: -23.348 bonds (distance) P-C4' energy: -22.200 flat angles C4'-P-C4' energy: -28.228 flat angles P-C4'-P energy: -15.155 tors. eta vs tors. theta energy: -35.492 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: 1, replica: 6 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -603.724744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.724744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.911659 (E_RNA) where: Base-Base interactions energy: -444.230 where: short stacking energy: -170.733 Base-Backbone interact. energy: -0.030 local terms energy: -159.651304 where: bonds (distance) C4'-P energy: -27.842 bonds (distance) P-C4' energy: -30.033 flat angles C4'-P-C4' energy: -33.348 flat angles P-C4'-P energy: -18.787 tors. eta vs tors. theta energy: -49.641 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: 121 Temperature: 0.950000 Total energy: -593.679061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.679061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.942081 (E_RNA) where: Base-Base interactions energy: -443.129 where: short stacking energy: -172.390 Base-Backbone interact. energy: -0.044 local terms energy: -152.077051 where: bonds (distance) C4'-P energy: -27.592 bonds (distance) P-C4' energy: -21.613 flat angles C4'-P-C4' energy: -27.084 flat angles P-C4'-P energy: -26.694 tors. eta vs tors. theta energy: -49.095 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.308 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -592.891765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.891765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.912390 (E_RNA) where: Base-Base interactions energy: -439.788 where: short stacking energy: -170.846 Base-Backbone interact. energy: -0.003 local terms energy: -153.122123 where: bonds (distance) C4'-P energy: -22.393 bonds (distance) P-C4' energy: -25.326 flat angles C4'-P-C4' energy: -30.855 flat angles P-C4'-P energy: -26.210 tors. eta vs tors. theta energy: -48.338 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -574.103276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.103276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.474433 (E_RNA) where: Base-Base interactions energy: -419.642 where: short stacking energy: -156.084 Base-Backbone interact. energy: -0.233 local terms energy: -154.599976 where: bonds (distance) C4'-P energy: -23.203 bonds (distance) P-C4' energy: -30.926 flat angles C4'-P-C4' energy: -30.543 flat angles P-C4'-P energy: -22.461 tors. eta vs tors. theta energy: -47.466 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: 3 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -600.812898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.812898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.968953 (E_RNA) where: Base-Base interactions energy: -440.910 where: short stacking energy: -170.251 Base-Backbone interact. energy: -0.002 local terms energy: -160.056748 where: bonds (distance) C4'-P energy: -26.868 bonds (distance) P-C4' energy: -28.086 flat angles C4'-P-C4' energy: -30.990 flat angles P-C4'-P energy: -21.763 tors. eta vs tors. theta energy: -52.349 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: 1 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -577.367616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.367616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.592868 (E_RNA) where: Base-Base interactions energy: -432.486 where: short stacking energy: -167.147 Base-Backbone interact. energy: -0.001 local terms energy: -145.105995 where: bonds (distance) C4'-P energy: -21.009 bonds (distance) P-C4' energy: -18.557 flat angles C4'-P-C4' energy: -31.198 flat angles P-C4'-P energy: -26.675 tors. eta vs tors. theta energy: -47.667 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: 9 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -510.774588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.774588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.890834 (E_RNA) where: Base-Base interactions energy: -375.898 where: short stacking energy: -140.249 Base-Backbone interact. energy: -0.079 local terms energy: -137.913739 where: bonds (distance) C4'-P energy: -23.219 bonds (distance) P-C4' energy: -26.898 flat angles C4'-P-C4' energy: -28.884 flat angles P-C4'-P energy: -22.474 tors. eta vs tors. theta energy: -36.438 Dist. restrs. and SS energy: 3.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -495.621634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.621634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.731412 (E_RNA) where: Base-Base interactions energy: -368.661 where: short stacking energy: -135.299 Base-Backbone interact. energy: -0.246 local terms energy: -128.823923 where: bonds (distance) C4'-P energy: -20.042 bonds (distance) P-C4' energy: -23.846 flat angles C4'-P-C4' energy: -27.213 flat angles P-C4'-P energy: -19.920 tors. eta vs tors. theta energy: -37.803 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: 8 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -505.396541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.396541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.256706 (E_RNA) where: Base-Base interactions energy: -378.105 where: short stacking energy: -136.883 Base-Backbone interact. energy: 0.276 local terms energy: -129.427671 where: bonds (distance) C4'-P energy: -19.189 bonds (distance) P-C4' energy: -19.366 flat angles C4'-P-C4' energy: -31.662 flat angles P-C4'-P energy: -21.094 tors. eta vs tors. theta energy: -38.116 Dist. restrs. and SS energy: 1.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -464.101497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.101497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.778182 (E_RNA) where: Base-Base interactions energy: -352.031 where: short stacking energy: -125.524 Base-Backbone interact. energy: 3.295 local terms energy: -118.041443 where: bonds (distance) C4'-P energy: -20.951 bonds (distance) P-C4' energy: -21.576 flat angles C4'-P-C4' energy: -26.360 flat angles P-C4'-P energy: -16.999 tors. eta vs tors. theta energy: -32.156 Dist. restrs. and SS energy: 2.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -612.348618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.348618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.490070 (E_RNA) where: Base-Base interactions energy: -448.957 where: short stacking energy: -174.664 Base-Backbone interact. energy: -0.002 local terms energy: -163.530986 where: bonds (distance) C4'-P energy: -26.819 bonds (distance) P-C4' energy: -27.415 flat angles C4'-P-C4' energy: -32.597 flat angles P-C4'-P energy: -24.938 tors. eta vs tors. theta energy: -51.763 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -597.931193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.931193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.265878 (E_RNA) where: Base-Base interactions energy: -446.431 where: short stacking energy: -176.248 Base-Backbone interact. energy: -0.043 local terms energy: -151.792547 where: bonds (distance) C4'-P energy: -26.633 bonds (distance) P-C4' energy: -22.872 flat angles C4'-P-C4' energy: -27.791 flat angles P-C4'-P energy: -24.610 tors. eta vs tors. theta energy: -49.887 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -563.131334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.131334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.179542 (E_RNA) where: Base-Base interactions energy: -414.010 where: short stacking energy: -153.298 Base-Backbone interact. energy: -0.565 local terms energy: -148.604936 where: bonds (distance) C4'-P energy: -28.115 bonds (distance) P-C4' energy: -30.232 flat angles C4'-P-C4' energy: -22.318 flat angles P-C4'-P energy: -22.651 tors. eta vs tors. theta energy: -45.288 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -584.397547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.397547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.598087 (E_RNA) where: Base-Base interactions energy: -425.410 where: short stacking energy: -165.521 Base-Backbone interact. energy: -0.001 local terms energy: -159.186396 where: bonds (distance) C4'-P energy: -29.067 bonds (distance) P-C4' energy: -27.850 flat angles C4'-P-C4' energy: -30.135 flat angles P-C4'-P energy: -23.337 tors. eta vs tors. theta energy: -48.798 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: 122 Temperature: 1.100000 Total energy: -583.062415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.062415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.424735 (E_RNA) where: Base-Base interactions energy: -430.674 where: short stacking energy: -162.160 Base-Backbone interact. energy: -0.213 local terms energy: -152.537937 where: bonds (distance) C4'-P energy: -24.277 bonds (distance) P-C4' energy: -27.411 flat angles C4'-P-C4' energy: -30.040 flat angles P-C4'-P energy: -22.965 tors. eta vs tors. theta energy: -47.846 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -582.813171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.813171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.386581 (E_RNA) where: Base-Base interactions energy: -427.999 where: short stacking energy: -166.796 Base-Backbone interact. energy: -0.246 local terms energy: -155.141393 where: bonds (distance) C4'-P energy: -23.379 bonds (distance) P-C4' energy: -31.578 flat angles C4'-P-C4' energy: -32.107 flat angles P-C4'-P energy: -20.027 tors. eta vs tors. theta energy: -48.050 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -513.594483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.594483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.634660 (E_RNA) where: Base-Base interactions energy: -373.209 where: short stacking energy: -139.406 Base-Backbone interact. energy: -0.068 local terms energy: -142.357559 where: bonds (distance) C4'-P energy: -27.040 bonds (distance) P-C4' energy: -29.860 flat angles C4'-P-C4' energy: -25.959 flat angles P-C4'-P energy: -21.205 tors. eta vs tors. theta energy: -38.293 Dist. restrs. and SS energy: 2.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -499.754971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.754971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.614711 (E_RNA) where: Base-Base interactions energy: -368.186 where: short stacking energy: -141.868 Base-Backbone interact. energy: -0.238 local terms energy: -136.968572 where: bonds (distance) C4'-P energy: -20.670 bonds (distance) P-C4' energy: -24.771 flat angles C4'-P-C4' energy: -32.962 flat angles P-C4'-P energy: -22.180 tors. eta vs tors. theta energy: -36.385 Dist. restrs. and SS energy: 3.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.777 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -509.301283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.301283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.427138 (E_RNA) where: Base-Base interactions energy: -383.882 where: short stacking energy: -139.694 Base-Backbone interact. energy: 4.830 local terms energy: -130.375061 where: bonds (distance) C4'-P energy: -23.363 bonds (distance) P-C4' energy: -23.218 flat angles C4'-P-C4' energy: -28.924 flat angles P-C4'-P energy: -16.235 tors. eta vs tors. theta energy: -38.635 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: 10, replica: 2 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -473.911120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.911120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.736888 (E_RNA) where: Base-Base interactions energy: -350.180 where: short stacking energy: -125.957 Base-Backbone interact. energy: 1.066 local terms energy: -126.623109 where: bonds (distance) C4'-P energy: -22.735 bonds (distance) P-C4' energy: -15.785 flat angles C4'-P-C4' energy: -29.672 flat angles P-C4'-P energy: -21.677 tors. eta vs tors. theta energy: -36.754 Dist. restrs. and SS energy: 1.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -603.033209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.033209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.298448 (E_RNA) where: Base-Base interactions energy: -437.985 where: short stacking energy: -168.604 Base-Backbone interact. energy: -0.001 local terms energy: -165.312918 where: bonds (distance) C4'-P energy: -29.043 bonds (distance) P-C4' energy: -28.860 flat angles C4'-P-C4' energy: -32.682 flat angles P-C4'-P energy: -26.223 tors. eta vs tors. theta energy: -48.506 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: 123 Temperature: 0.950000 Total energy: -605.765293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.765293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.953089 (E_RNA) where: Base-Base interactions energy: -447.555 where: short stacking energy: -175.227 Base-Backbone interact. energy: -0.005 local terms energy: -158.459719 where: bonds (distance) C4'-P energy: -27.020 bonds (distance) P-C4' energy: -25.946 flat angles C4'-P-C4' energy: -31.734 flat angles P-C4'-P energy: -23.883 tors. eta vs tors. theta energy: -49.878 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -569.707783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.707783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.463150 (E_RNA) where: Base-Base interactions energy: -419.665 where: short stacking energy: -155.859 Base-Backbone interact. energy: -0.728 local terms energy: -150.069976 where: bonds (distance) C4'-P energy: -26.429 bonds (distance) P-C4' energy: -24.173 flat angles C4'-P-C4' energy: -32.073 flat angles P-C4'-P energy: -25.179 tors. eta vs tors. theta energy: -42.217 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: 4, replica: 1 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -588.543264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.543264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.975720 (E_RNA) where: Base-Base interactions energy: -426.539 where: short stacking energy: -164.917 Base-Backbone interact. energy: -0.003 local terms energy: -162.433320 where: bonds (distance) C4'-P energy: -31.972 bonds (distance) P-C4' energy: -31.401 flat angles C4'-P-C4' energy: -27.103 flat angles P-C4'-P energy: -21.033 tors. eta vs tors. theta energy: -50.924 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: 5 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -577.580879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.580879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.066547 (E_RNA) where: Base-Base interactions energy: -432.614 where: short stacking energy: -165.033 Base-Backbone interact. energy: -0.002 local terms energy: -145.450172 where: bonds (distance) C4'-P energy: -18.460 bonds (distance) P-C4' energy: -25.538 flat angles C4'-P-C4' energy: -28.418 flat angles P-C4'-P energy: -24.494 tors. eta vs tors. theta energy: -48.540 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: 3 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -581.837633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.837633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.914544 (E_RNA) where: Base-Base interactions energy: -422.664 where: short stacking energy: -163.966 Base-Backbone interact. energy: -0.289 local terms energy: -158.960995 where: bonds (distance) C4'-P energy: -26.971 bonds (distance) P-C4' energy: -26.782 flat angles C4'-P-C4' energy: -31.038 flat angles P-C4'-P energy: -22.884 tors. eta vs tors. theta energy: -51.287 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -517.063889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.063889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.037884 (E_RNA) where: Base-Base interactions energy: -373.722 where: short stacking energy: -142.809 Base-Backbone interact. energy: -0.417 local terms energy: -145.899553 where: bonds (distance) C4'-P energy: -26.835 bonds (distance) P-C4' energy: -30.600 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -18.292 tors. eta vs tors. theta energy: -39.336 Dist. restrs. and SS energy: 2.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -510.147714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.147714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.408847 (E_RNA) where: Base-Base interactions energy: -389.068 where: short stacking energy: -147.914 Base-Backbone interact. energy: -0.024 local terms energy: -121.316367 where: bonds (distance) C4'-P energy: -23.300 bonds (distance) P-C4' energy: -26.209 flat angles C4'-P-C4' energy: -20.963 flat angles P-C4'-P energy: -13.219 tors. eta vs tors. theta energy: -37.625 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -493.661532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.661532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.035490 (E_RNA) where: Base-Base interactions energy: -380.697 where: short stacking energy: -139.740 Base-Backbone interact. energy: -0.077 local terms energy: -114.262034 where: bonds (distance) C4'-P energy: -19.201 bonds (distance) P-C4' energy: -23.443 flat angles C4'-P-C4' energy: -18.875 flat angles P-C4'-P energy: -18.783 tors. eta vs tors. theta energy: -33.959 Dist. restrs. and SS energy: 1.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -488.829592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.829592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.214065 (E_RNA) where: Base-Base interactions energy: -369.727 where: short stacking energy: -139.436 Base-Backbone interact. energy: 3.071 local terms energy: -123.558476 where: bonds (distance) C4'-P energy: -21.373 bonds (distance) P-C4' energy: -17.448 flat angles C4'-P-C4' energy: -29.375 flat angles P-C4'-P energy: -17.002 tors. eta vs tors. theta energy: -38.361 Dist. restrs. and SS energy: 1.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -602.333542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.333542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.372240 (E_RNA) where: Base-Base interactions energy: -447.549 where: short stacking energy: -171.347 Base-Backbone interact. energy: -0.009 local terms energy: -155.235414 where: bonds (distance) C4'-P energy: -24.009 bonds (distance) P-C4' energy: -24.400 flat angles C4'-P-C4' energy: -31.627 flat angles P-C4'-P energy: -24.945 tors. eta vs tors. theta energy: -50.254 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.421 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -598.510840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.510840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.918319 (E_RNA) where: Base-Base interactions energy: -435.514 where: short stacking energy: -168.822 Base-Backbone interact. energy: -0.001 local terms energy: -163.403997 where: bonds (distance) C4'-P energy: -31.153 bonds (distance) P-C4' energy: -30.245 flat angles C4'-P-C4' energy: -32.070 flat angles P-C4'-P energy: -22.262 tors. eta vs tors. theta energy: -47.675 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: 3, replica: 1 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -596.205880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.205880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.688276 (E_RNA) where: Base-Base interactions energy: -428.506 where: short stacking energy: -164.754 Base-Backbone interact. energy: -0.246 local terms energy: -167.936781 where: bonds (distance) C4'-P energy: -24.231 bonds (distance) P-C4' energy: -30.030 flat angles C4'-P-C4' energy: -34.754 flat angles P-C4'-P energy: -26.604 tors. eta vs tors. theta energy: -52.318 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: 4 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -564.374286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.374286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.763587 (E_RNA) where: Base-Base interactions energy: -413.687 where: short stacking energy: -157.709 Base-Backbone interact. energy: -0.233 local terms energy: -150.843641 where: bonds (distance) C4'-P energy: -29.346 bonds (distance) P-C4' energy: -22.485 flat angles C4'-P-C4' energy: -33.411 flat angles P-C4'-P energy: -17.004 tors. eta vs tors. theta energy: -48.598 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -581.488721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.488721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.853109 (E_RNA) where: Base-Base interactions energy: -437.173 where: short stacking energy: -169.047 Base-Backbone interact. energy: -0.001 local terms energy: -144.679193 where: bonds (distance) C4'-P energy: -22.465 bonds (distance) P-C4' energy: -23.904 flat angles C4'-P-C4' energy: -28.092 flat angles P-C4'-P energy: -21.308 tors. eta vs tors. theta energy: -48.910 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -575.485788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.485788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.653359 (E_RNA) where: Base-Base interactions energy: -423.800 where: short stacking energy: -161.242 Base-Backbone interact. energy: -0.001 local terms energy: -151.852850 where: bonds (distance) C4'-P energy: -23.605 bonds (distance) P-C4' energy: -27.052 flat angles C4'-P-C4' energy: -31.424 flat angles P-C4'-P energy: -20.781 tors. eta vs tors. theta energy: -48.990 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: 8 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -521.051868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.051868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.605570 (E_RNA) where: Base-Base interactions energy: -386.447 where: short stacking energy: -144.661 Base-Backbone interact. energy: 2.529 local terms energy: -137.687840 where: bonds (distance) C4'-P energy: -22.325 bonds (distance) P-C4' energy: -25.404 flat angles C4'-P-C4' energy: -31.017 flat angles P-C4'-P energy: -20.041 tors. eta vs tors. theta energy: -38.900 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: 7 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -493.894881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.894881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.724045 (E_RNA) where: Base-Base interactions energy: -368.544 where: short stacking energy: -140.299 Base-Backbone interact. energy: -0.092 local terms energy: -129.087768 where: bonds (distance) C4'-P energy: -14.674 bonds (distance) P-C4' energy: -27.693 flat angles C4'-P-C4' energy: -26.766 flat angles P-C4'-P energy: -20.020 tors. eta vs tors. theta energy: -39.935 Dist. restrs. and SS energy: 3.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -485.231804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.231804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.617708 (E_RNA) where: Base-Base interactions energy: -357.689 where: short stacking energy: -124.541 Base-Backbone interact. energy: 0.046 local terms energy: -129.974354 where: bonds (distance) C4'-P energy: -24.867 bonds (distance) P-C4' energy: -22.959 flat angles C4'-P-C4' energy: -26.786 flat angles P-C4'-P energy: -17.593 tors. eta vs tors. theta energy: -37.769 Dist. restrs. and SS energy: 2.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -486.128330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.128330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.931971 (E_RNA) where: Base-Base interactions energy: -374.507 where: short stacking energy: -136.514 Base-Backbone interact. energy: 0.736 local terms energy: -113.160204 where: bonds (distance) C4'-P energy: -20.838 bonds (distance) P-C4' energy: -10.486 flat angles C4'-P-C4' energy: -25.816 flat angles P-C4'-P energy: -19.241 tors. eta vs tors. theta energy: -36.778 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -601.627427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.627427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.871916 (E_RNA) where: Base-Base interactions energy: -442.466 where: short stacking energy: -175.458 Base-Backbone interact. energy: -0.005 local terms energy: -159.400703 where: bonds (distance) C4'-P energy: -26.311 bonds (distance) P-C4' energy: -23.718 flat angles C4'-P-C4' energy: -32.513 flat angles P-C4'-P energy: -24.884 tors. eta vs tors. theta energy: -51.974 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -605.855072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.855072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.023479 (E_RNA) where: Base-Base interactions energy: -445.059 where: short stacking energy: -173.320 Base-Backbone interact. energy: -0.004 local terms energy: -160.960709 where: bonds (distance) C4'-P energy: -23.529 bonds (distance) P-C4' energy: -32.714 flat angles C4'-P-C4' energy: -34.150 flat angles P-C4'-P energy: -19.043 tors. eta vs tors. theta energy: -51.525 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: 6 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -598.476090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.476090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.719694 (E_RNA) where: Base-Base interactions energy: -435.174 where: short stacking energy: -169.326 Base-Backbone interact. energy: -0.001 local terms energy: -163.544477 where: bonds (distance) C4'-P energy: -24.131 bonds (distance) P-C4' energy: -30.154 flat angles C4'-P-C4' energy: -29.384 flat angles P-C4'-P energy: -27.924 tors. eta vs tors. theta energy: -51.952 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -571.843446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.843446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.982312 (E_RNA) where: Base-Base interactions energy: -426.671 where: short stacking energy: -158.172 Base-Backbone interact. energy: -0.283 local terms energy: -145.027807 where: bonds (distance) C4'-P energy: -19.787 bonds (distance) P-C4' energy: -30.040 flat angles C4'-P-C4' energy: -30.348 flat angles P-C4'-P energy: -19.794 tors. eta vs tors. theta energy: -45.059 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -578.654804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.654804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.106357 (E_RNA) where: Base-Base interactions energy: -424.373 where: short stacking energy: -158.682 Base-Backbone interact. energy: -0.002 local terms energy: -154.731349 where: bonds (distance) C4'-P energy: -25.726 bonds (distance) P-C4' energy: -24.650 flat angles C4'-P-C4' energy: -32.117 flat angles P-C4'-P energy: -25.907 tors. eta vs tors. theta energy: -46.332 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -572.953310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.953310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.229270 (E_RNA) where: Base-Base interactions energy: -426.637 where: short stacking energy: -163.300 Base-Backbone interact. energy: 0.882 local terms energy: -147.474552 where: bonds (distance) C4'-P energy: -24.753 bonds (distance) P-C4' energy: -21.364 flat angles C4'-P-C4' energy: -32.277 flat angles P-C4'-P energy: -20.642 tors. eta vs tors. theta energy: -48.439 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -511.850638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.850638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.607401 (E_RNA) where: Base-Base interactions energy: -382.354 where: short stacking energy: -140.933 Base-Backbone interact. energy: -0.300 local terms energy: -129.953992 where: bonds (distance) C4'-P energy: -22.261 bonds (distance) P-C4' energy: -21.906 flat angles C4'-P-C4' energy: -23.996 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -40.795 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -497.939558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.939558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.672744 (E_RNA) where: Base-Base interactions energy: -376.936 where: short stacking energy: -147.742 Base-Backbone interact. energy: -0.617 local terms energy: -124.119757 where: bonds (distance) C4'-P energy: -31.095 bonds (distance) P-C4' energy: -18.443 flat angles C4'-P-C4' energy: -21.093 flat angles P-C4'-P energy: -11.821 tors. eta vs tors. theta energy: -41.667 Dist. restrs. and SS energy: 3.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -467.802998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.802998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.716728 (E_RNA) where: Base-Base interactions energy: -347.264 where: short stacking energy: -137.192 Base-Backbone interact. energy: -0.257 local terms energy: -124.195427 where: bonds (distance) C4'-P energy: -19.875 bonds (distance) P-C4' energy: -26.473 flat angles C4'-P-C4' energy: -25.506 flat angles P-C4'-P energy: -15.983 tors. eta vs tors. theta energy: -36.358 Dist. restrs. and SS energy: 3.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -467.328740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.328740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.225152 (E_RNA) where: Base-Base interactions energy: -344.280 where: short stacking energy: -127.179 Base-Backbone interact. energy: -0.206 local terms energy: -124.739144 where: bonds (distance) C4'-P energy: -19.423 bonds (distance) P-C4' energy: -27.542 flat angles C4'-P-C4' energy: -25.700 flat angles P-C4'-P energy: -15.136 tors. eta vs tors. theta energy: -36.938 Dist. restrs. and SS energy: 1.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -612.716940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.716940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.737398 (E_RNA) where: Base-Base interactions energy: -450.865 where: short stacking energy: -175.290 Base-Backbone interact. energy: -0.004 local terms energy: -161.868589 where: bonds (distance) C4'-P energy: -22.413 bonds (distance) P-C4' energy: -27.619 flat angles C4'-P-C4' energy: -33.088 flat angles P-C4'-P energy: -26.559 tors. eta vs tors. theta energy: -52.189 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -608.777032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.777032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.868049 (E_RNA) where: Base-Base interactions energy: -445.686 where: short stacking energy: -171.509 Base-Backbone interact. energy: -0.000 local terms energy: -164.364104 where: bonds (distance) C4'-P energy: -28.147 bonds (distance) P-C4' energy: -25.342 flat angles C4'-P-C4' energy: -35.602 flat angles P-C4'-P energy: -24.403 tors. eta vs tors. theta energy: -50.871 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.183 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -587.290917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.290917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.654436 (E_RNA) where: Base-Base interactions energy: -433.532 where: short stacking energy: -166.970 Base-Backbone interact. energy: -0.239 local terms energy: -153.883598 where: bonds (distance) C4'-P energy: -25.953 bonds (distance) P-C4' energy: -24.696 flat angles C4'-P-C4' energy: -32.745 flat angles P-C4'-P energy: -18.775 tors. eta vs tors. theta energy: -51.715 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -573.496688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.496688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.909084 (E_RNA) where: Base-Base interactions energy: -421.758 where: short stacking energy: -159.806 Base-Backbone interact. energy: -0.315 local terms energy: -151.836300 where: bonds (distance) C4'-P energy: -25.474 bonds (distance) P-C4' energy: -30.680 flat angles C4'-P-C4' energy: -28.311 flat angles P-C4'-P energy: -22.978 tors. eta vs tors. theta energy: -44.393 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -571.089706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.089706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.170425 (E_RNA) where: Base-Base interactions energy: -420.222 where: short stacking energy: -160.239 Base-Backbone interact. energy: -0.003 local terms energy: -150.946160 where: bonds (distance) C4'-P energy: -23.241 bonds (distance) P-C4' energy: -28.286 flat angles C4'-P-C4' energy: -32.159 flat angles P-C4'-P energy: -20.764 tors. eta vs tors. theta energy: -46.496 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: 3 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -589.129007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.129007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.401147 (E_RNA) where: Base-Base interactions energy: -437.639 where: short stacking energy: -173.012 Base-Backbone interact. energy: -0.014 local terms energy: -151.748231 where: bonds (distance) C4'-P energy: -25.046 bonds (distance) P-C4' energy: -22.991 flat angles C4'-P-C4' energy: -33.412 flat angles P-C4'-P energy: -21.935 tors. eta vs tors. theta energy: -48.364 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: 8 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -521.920995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.920995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.632424 (E_RNA) where: Base-Base interactions energy: -381.903 where: short stacking energy: -131.848 Base-Backbone interact. energy: -0.493 local terms energy: -140.236618 where: bonds (distance) C4'-P energy: -25.498 bonds (distance) P-C4' energy: -28.631 flat angles C4'-P-C4' energy: -26.042 flat angles P-C4'-P energy: -21.822 tors. eta vs tors. theta energy: -38.243 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: 8, replica: 9 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -562.207842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.207842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.522851 (E_RNA) where: Base-Base interactions energy: -418.717 where: short stacking energy: -162.170 Base-Backbone interact. energy: -0.001 local terms energy: -144.061777 where: bonds (distance) C4'-P energy: -27.461 bonds (distance) P-C4' energy: -21.140 flat angles C4'-P-C4' energy: -26.786 flat angles P-C4'-P energy: -22.864 tors. eta vs tors. theta energy: -45.809 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -472.836464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.836464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.648366 (E_RNA) where: Base-Base interactions energy: -365.477 where: short stacking energy: -134.905 Base-Backbone interact. energy: -0.035 local terms energy: -109.136613 where: bonds (distance) C4'-P energy: -21.774 bonds (distance) P-C4' energy: -19.820 flat angles C4'-P-C4' energy: -18.422 flat angles P-C4'-P energy: -16.739 tors. eta vs tors. theta energy: -32.381 Dist. restrs. and SS energy: 1.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -474.200104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.200104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.722764 (E_RNA) where: Base-Base interactions energy: -348.314 where: short stacking energy: -137.198 Base-Backbone interact. energy: -0.316 local terms energy: -130.092991 where: bonds (distance) C4'-P energy: -30.917 bonds (distance) P-C4' energy: -24.912 flat angles C4'-P-C4' energy: -21.086 flat angles P-C4'-P energy: -13.684 tors. eta vs tors. theta energy: -39.493 Dist. restrs. and SS energy: 4.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -611.015432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.015432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.153168 (E_RNA) where: Base-Base interactions energy: -448.929 where: short stacking energy: -170.147 Base-Backbone interact. energy: -0.001 local terms energy: -162.222940 where: bonds (distance) C4'-P energy: -28.562 bonds (distance) P-C4' energy: -26.508 flat angles C4'-P-C4' energy: -31.347 flat angles P-C4'-P energy: -25.199 tors. eta vs tors. theta energy: -50.607 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -608.173050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.173050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.333336 (E_RNA) where: Base-Base interactions energy: -441.561 where: short stacking energy: -170.363 Base-Backbone interact. energy: -0.010 local terms energy: -166.762656 where: bonds (distance) C4'-P energy: -26.445 bonds (distance) P-C4' energy: -28.869 flat angles C4'-P-C4' energy: -34.100 flat angles P-C4'-P energy: -25.788 tors. eta vs tors. theta energy: -51.561 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -597.311881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.311881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.643837 (E_RNA) where: Base-Base interactions energy: -435.725 where: short stacking energy: -167.971 Base-Backbone interact. energy: -0.627 local terms energy: -161.291782 where: bonds (distance) C4'-P energy: -28.183 bonds (distance) P-C4' energy: -28.738 flat angles C4'-P-C4' energy: -31.414 flat angles P-C4'-P energy: -21.819 tors. eta vs tors. theta energy: -51.137 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: 5 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -590.794407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.794407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.035340 (E_RNA) where: Base-Base interactions energy: -444.479 where: short stacking energy: -170.323 Base-Backbone interact. energy: -0.007 local terms energy: -146.549817 where: bonds (distance) C4'-P energy: -19.726 bonds (distance) P-C4' energy: -21.105 flat angles C4'-P-C4' energy: -32.569 flat angles P-C4'-P energy: -23.883 tors. eta vs tors. theta energy: -49.267 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -575.721484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.721484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.966098 (E_RNA) where: Base-Base interactions energy: -425.355 where: short stacking energy: -162.555 Base-Backbone interact. energy: -0.322 local terms energy: -150.288408 where: bonds (distance) C4'-P energy: -29.146 bonds (distance) P-C4' energy: -23.875 flat angles C4'-P-C4' energy: -28.851 flat angles P-C4'-P energy: -24.663 tors. eta vs tors. theta energy: -43.753 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -577.304744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.304744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.474336 (E_RNA) where: Base-Base interactions energy: -431.221 where: short stacking energy: -163.094 Base-Backbone interact. energy: -0.002 local terms energy: -146.251857 where: bonds (distance) C4'-P energy: -27.668 bonds (distance) P-C4' energy: -22.322 flat angles C4'-P-C4' energy: -26.452 flat angles P-C4'-P energy: -22.734 tors. eta vs tors. theta energy: -47.076 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -521.983291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.983291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.099614 (E_RNA) where: Base-Base interactions energy: -386.436 where: short stacking energy: -144.504 Base-Backbone interact. energy: -0.243 local terms energy: -136.420325 where: bonds (distance) C4'-P energy: -15.820 bonds (distance) P-C4' energy: -27.349 flat angles C4'-P-C4' energy: -32.049 flat angles P-C4'-P energy: -20.740 tors. eta vs tors. theta energy: -40.463 Dist. restrs. and SS energy: 1.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -570.278786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.278786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.699289 (E_RNA) where: Base-Base interactions energy: -422.909 where: short stacking energy: -164.719 Base-Backbone interact. energy: -0.015 local terms energy: -148.583077 where: bonds (distance) C4'-P energy: -21.049 bonds (distance) P-C4' energy: -25.409 flat angles C4'-P-C4' energy: -32.404 flat angles P-C4'-P energy: -20.220 tors. eta vs tors. theta energy: -49.500 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.807 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -476.444799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.444799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.593764 (E_RNA) where: Base-Base interactions energy: -353.197 where: short stacking energy: -129.018 Base-Backbone interact. energy: -0.707 local terms energy: -124.690275 where: bonds (distance) C4'-P energy: -20.616 bonds (distance) P-C4' energy: -23.135 flat angles C4'-P-C4' energy: -25.265 flat angles P-C4'-P energy: -19.736 tors. eta vs tors. theta energy: -35.938 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: 10, replica: 7 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -476.203170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.203170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.462962 (E_RNA) where: Base-Base interactions energy: -348.944 where: short stacking energy: -127.413 Base-Backbone interact. energy: 1.184 local terms energy: -131.702926 where: bonds (distance) C4'-P energy: -17.478 bonds (distance) P-C4' energy: -23.054 flat angles C4'-P-C4' energy: -31.691 flat angles P-C4'-P energy: -23.200 tors. eta vs tors. theta energy: -36.279 Dist. restrs. and SS energy: 3.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -617.436959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.436959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.683796 (E_RNA) where: Base-Base interactions energy: -445.541 where: short stacking energy: -173.089 Base-Backbone interact. energy: -0.003 local terms energy: -172.139725 where: bonds (distance) C4'-P energy: -30.632 bonds (distance) P-C4' energy: -35.179 flat angles C4'-P-C4' energy: -33.592 flat angles P-C4'-P energy: -22.557 tors. eta vs tors. theta energy: -50.179 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: 10 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -604.353232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.353232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.614354 (E_RNA) where: Base-Base interactions energy: -441.335 where: short stacking energy: -170.147 Base-Backbone interact. energy: -0.004 local terms energy: -163.275798 where: bonds (distance) C4'-P energy: -27.705 bonds (distance) P-C4' energy: -25.988 flat angles C4'-P-C4' energy: -37.885 flat angles P-C4'-P energy: -21.774 tors. eta vs tors. theta energy: -49.924 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: 6 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -595.686303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.686303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.961176 (E_RNA) where: Base-Base interactions energy: -437.772 where: short stacking energy: -171.175 Base-Backbone interact. energy: -0.001 local terms energy: -158.188513 where: bonds (distance) C4'-P energy: -32.025 bonds (distance) P-C4' energy: -22.759 flat angles C4'-P-C4' energy: -30.445 flat angles P-C4'-P energy: -22.810 tors. eta vs tors. theta energy: -50.148 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: 5 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -589.298995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.298995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.385065 (E_RNA) where: Base-Base interactions energy: -425.671 where: short stacking energy: -159.496 Base-Backbone interact. energy: -0.004 local terms energy: -163.710007 where: bonds (distance) C4'-P energy: -27.702 bonds (distance) P-C4' energy: -32.881 flat angles C4'-P-C4' energy: -29.700 flat angles P-C4'-P energy: -22.526 tors. eta vs tors. theta energy: -50.901 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -565.380043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.380043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.653648 (E_RNA) where: Base-Base interactions energy: -413.429 where: short stacking energy: -157.823 Base-Backbone interact. energy: -1.115 local terms energy: -152.028063 where: bonds (distance) C4'-P energy: -27.935 bonds (distance) P-C4' energy: -26.954 flat angles C4'-P-C4' energy: -28.724 flat angles P-C4'-P energy: -21.950 tors. eta vs tors. theta energy: -46.466 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.919 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -586.030174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.030174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.296235 (E_RNA) where: Base-Base interactions energy: -432.140 where: short stacking energy: -164.777 Base-Backbone interact. energy: -0.001 local terms energy: -154.155219 where: bonds (distance) C4'-P energy: -28.728 bonds (distance) P-C4' energy: -21.507 flat angles C4'-P-C4' energy: -27.646 flat angles P-C4'-P energy: -26.406 tors. eta vs tors. theta energy: -49.868 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -580.849964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.849964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.151637 (E_RNA) where: Base-Base interactions energy: -421.870 where: short stacking energy: -161.663 Base-Backbone interact. energy: -0.001 local terms energy: -159.281455 where: bonds (distance) C4'-P energy: -23.359 bonds (distance) P-C4' energy: -32.479 flat angles C4'-P-C4' energy: -29.951 flat angles P-C4'-P energy: -22.924 tors. eta vs tors. theta energy: -50.568 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -525.408810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.408810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.236492 (E_RNA) where: Base-Base interactions energy: -393.847 where: short stacking energy: -145.177 Base-Backbone interact. energy: 0.920 local terms energy: -133.309188 where: bonds (distance) C4'-P energy: -20.542 bonds (distance) P-C4' energy: -27.407 flat angles C4'-P-C4' energy: -24.778 flat angles P-C4'-P energy: -19.014 tors. eta vs tors. theta energy: -41.567 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -479.560543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.560543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.043918 (E_RNA) where: Base-Base interactions energy: -357.880 where: short stacking energy: -133.443 Base-Backbone interact. energy: -0.543 local terms energy: -123.620510 where: bonds (distance) C4'-P energy: -15.397 bonds (distance) P-C4' energy: -27.524 flat angles C4'-P-C4' energy: -26.389 flat angles P-C4'-P energy: -17.587 tors. eta vs tors. theta energy: -36.723 Dist. restrs. and SS energy: 2.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -455.379094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.379094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.173722 (E_RNA) where: Base-Base interactions energy: -336.461 where: short stacking energy: -120.777 Base-Backbone interact. energy: 0.605 local terms energy: -121.317681 where: bonds (distance) C4'-P energy: -15.353 bonds (distance) P-C4' energy: -26.274 flat angles C4'-P-C4' energy: -31.249 flat angles P-C4'-P energy: -17.070 tors. eta vs tors. theta energy: -31.372 Dist. restrs. and SS energy: 1.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -607.529744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.529744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.625989 (E_RNA) where: Base-Base interactions energy: -444.680 where: short stacking energy: -171.922 Base-Backbone interact. energy: -0.042 local terms energy: -162.904304 where: bonds (distance) C4'-P energy: -24.783 bonds (distance) P-C4' energy: -31.852 flat angles C4'-P-C4' energy: -33.062 flat angles P-C4'-P energy: -22.705 tors. eta vs tors. theta energy: -50.502 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -606.154663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.154663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.320370 (E_RNA) where: Base-Base interactions energy: -445.982 where: short stacking energy: -171.876 Base-Backbone interact. energy: -0.042 local terms energy: -160.296136 where: bonds (distance) C4'-P energy: -28.388 bonds (distance) P-C4' energy: -22.759 flat angles C4'-P-C4' energy: -34.076 flat angles P-C4'-P energy: -26.655 tors. eta vs tors. theta energy: -48.418 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -604.533258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.533258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.927069 (E_RNA) where: Base-Base interactions energy: -440.292 where: short stacking energy: -171.856 Base-Backbone interact. energy: -0.001 local terms energy: -164.634330 where: bonds (distance) C4'-P energy: -23.465 bonds (distance) P-C4' energy: -31.091 flat angles C4'-P-C4' energy: -35.544 flat angles P-C4'-P energy: -23.899 tors. eta vs tors. theta energy: -50.635 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -574.285199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.285199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.465266 (E_RNA) where: Base-Base interactions energy: -421.464 where: short stacking energy: -157.320 Base-Backbone interact. energy: -0.965 local terms energy: -153.118408 where: bonds (distance) C4'-P energy: -20.069 bonds (distance) P-C4' energy: -29.223 flat angles C4'-P-C4' energy: -29.403 flat angles P-C4'-P energy: -27.863 tors. eta vs tors. theta energy: -46.561 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.082 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -586.906014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.906014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.336300 (E_RNA) where: Base-Base interactions energy: -433.050 where: short stacking energy: -165.624 Base-Backbone interact. energy: -0.288 local terms energy: -153.997486 where: bonds (distance) C4'-P energy: -24.728 bonds (distance) P-C4' energy: -24.754 flat angles C4'-P-C4' energy: -29.052 flat angles P-C4'-P energy: -25.342 tors. eta vs tors. theta energy: -50.122 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -588.027289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.027289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.494794 (E_RNA) where: Base-Base interactions energy: -419.905 where: short stacking energy: -159.558 Base-Backbone interact. energy: -0.007 local terms energy: -169.530799 where: bonds (distance) C4'-P energy: -29.724 bonds (distance) P-C4' energy: -35.400 flat angles C4'-P-C4' energy: -32.005 flat angles P-C4'-P energy: -23.097 tors. eta vs tors. theta energy: -49.305 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.948 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -570.341862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.341862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.489263 (E_RNA) where: Base-Base interactions energy: -423.576 where: short stacking energy: -165.508 Base-Backbone interact. energy: -0.035 local terms energy: -146.878804 where: bonds (distance) C4'-P energy: -26.428 bonds (distance) P-C4' energy: -21.681 flat angles C4'-P-C4' energy: -31.256 flat angles P-C4'-P energy: -17.913 tors. eta vs tors. theta energy: -49.601 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -528.024722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.024722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.683488 (E_RNA) where: Base-Base interactions energy: -381.634 where: short stacking energy: -140.862 Base-Backbone interact. energy: -0.422 local terms energy: -146.627512 where: bonds (distance) C4'-P energy: -24.654 bonds (distance) P-C4' energy: -27.498 flat angles C4'-P-C4' energy: -27.874 flat angles P-C4'-P energy: -24.241 tors. eta vs tors. theta energy: -42.360 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: 7 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -481.895118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.895118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.585724 (E_RNA) where: Base-Base interactions energy: -355.417 where: short stacking energy: -136.740 Base-Backbone interact. energy: -0.489 local terms energy: -127.680243 where: bonds (distance) C4'-P energy: -18.910 bonds (distance) P-C4' energy: -26.911 flat angles C4'-P-C4' energy: -30.499 flat angles P-C4'-P energy: -14.707 tors. eta vs tors. theta energy: -36.653 Dist. restrs. and SS energy: 1.691 (S_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: 129 Temperature: 1.350000 Total energy: -468.490068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.490068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.707627 (E_RNA) where: Base-Base interactions energy: -346.769 where: short stacking energy: -127.681 Base-Backbone interact. energy: -0.063 local terms energy: -123.875578 where: bonds (distance) C4'-P energy: -26.781 bonds (distance) P-C4' energy: -17.690 flat angles C4'-P-C4' energy: -23.600 flat angles P-C4'-P energy: -22.170 tors. eta vs tors. theta energy: -33.635 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: 1, replica: 1 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -606.722726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.722726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.938674 (E_RNA) where: Base-Base interactions energy: -436.508 where: short stacking energy: -166.527 Base-Backbone interact. energy: -0.011 local terms energy: -170.420000 where: bonds (distance) C4'-P energy: -31.838 bonds (distance) P-C4' energy: -28.311 flat angles C4'-P-C4' energy: -33.446 flat angles P-C4'-P energy: -25.554 tors. eta vs tors. theta energy: -51.272 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: 6 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -598.046523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.046523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.297532 (E_RNA) where: Base-Base interactions energy: -438.040 where: short stacking energy: -169.563 Base-Backbone interact. energy: -0.001 local terms energy: -160.256626 where: bonds (distance) C4'-P energy: -28.516 bonds (distance) P-C4' energy: -28.992 flat angles C4'-P-C4' energy: -27.137 flat angles P-C4'-P energy: -25.848 tors. eta vs tors. theta energy: -49.763 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: 10 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -600.339276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.339276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.639742 (E_RNA) where: Base-Base interactions energy: -439.171 where: short stacking energy: -172.450 Base-Backbone interact. energy: -0.009 local terms energy: -161.459968 where: bonds (distance) C4'-P energy: -25.183 bonds (distance) P-C4' energy: -25.673 flat angles C4'-P-C4' energy: -34.910 flat angles P-C4'-P energy: -25.333 tors. eta vs tors. theta energy: -50.361 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -559.081394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.081394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.701921 (E_RNA) where: Base-Base interactions energy: -412.480 where: short stacking energy: -157.403 Base-Backbone interact. energy: -0.827 local terms energy: -149.434945 where: bonds (distance) C4'-P energy: -28.765 bonds (distance) P-C4' energy: -28.514 flat angles C4'-P-C4' energy: -26.373 flat angles P-C4'-P energy: -21.165 tors. eta vs tors. theta energy: -44.618 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.040 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -591.966137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.966137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.256502 (E_RNA) where: Base-Base interactions energy: -430.868 where: short stacking energy: -167.810 Base-Backbone interact. energy: -0.002 local terms energy: -161.577020 where: bonds (distance) C4'-P energy: -28.132 bonds (distance) P-C4' energy: -27.940 flat angles C4'-P-C4' energy: -31.626 flat angles P-C4'-P energy: -25.988 tors. eta vs tors. theta energy: -47.892 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -575.945119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.945119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.301583 (E_RNA) where: Base-Base interactions energy: -427.966 where: short stacking energy: -162.453 Base-Backbone interact. energy: -0.002 local terms energy: -148.332790 where: bonds (distance) C4'-P energy: -21.871 bonds (distance) P-C4' energy: -23.771 flat angles C4'-P-C4' energy: -30.327 flat angles P-C4'-P energy: -24.015 tors. eta vs tors. theta energy: -48.348 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -564.934489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.934489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.946778 (E_RNA) where: Base-Base interactions energy: -420.279 where: short stacking energy: -164.695 Base-Backbone interact. energy: -0.044 local terms energy: -145.623854 where: bonds (distance) C4'-P energy: -27.961 bonds (distance) P-C4' energy: -21.934 flat angles C4'-P-C4' energy: -27.678 flat angles P-C4'-P energy: -19.141 tors. eta vs tors. theta energy: -48.910 Dist. restrs. and SS energy: 1.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -532.366867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.366867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.128290 (E_RNA) where: Base-Base interactions energy: -394.966 where: short stacking energy: -147.004 Base-Backbone interact. energy: 1.571 local terms energy: -139.733355 where: bonds (distance) C4'-P energy: -28.839 bonds (distance) P-C4' energy: -27.633 flat angles C4'-P-C4' energy: -25.347 flat angles P-C4'-P energy: -18.232 tors. eta vs tors. theta energy: -39.683 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: 9, replica: 7 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -504.749912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.749912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.607442 (E_RNA) where: Base-Base interactions energy: -367.189 where: short stacking energy: -132.403 Base-Backbone interact. energy: -1.059 local terms energy: -139.359316 where: bonds (distance) C4'-P energy: -23.564 bonds (distance) P-C4' energy: -25.063 flat angles C4'-P-C4' energy: -27.467 flat angles P-C4'-P energy: -23.593 tors. eta vs tors. theta energy: -39.672 Dist. restrs. and SS energy: 2.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -476.002975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.002975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.489584 (E_RNA) where: Base-Base interactions energy: -358.341 where: short stacking energy: -133.336 Base-Backbone interact. energy: 1.647 local terms energy: -122.795438 where: bonds (distance) C4'-P energy: -21.673 bonds (distance) P-C4' energy: -22.997 flat angles C4'-P-C4' energy: -28.122 flat angles P-C4'-P energy: -14.389 tors. eta vs tors. theta energy: -35.614 Dist. restrs. and SS energy: 3.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -616.457225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.457225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.639245 (E_RNA) where: Base-Base interactions energy: -452.206 where: short stacking energy: -173.373 Base-Backbone interact. energy: -0.156 local terms energy: -164.276887 where: bonds (distance) C4'-P energy: -30.444 bonds (distance) P-C4' energy: -27.584 flat angles C4'-P-C4' energy: -28.589 flat angles P-C4'-P energy: -26.930 tors. eta vs tors. theta energy: -50.730 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -595.652690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.652690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.421661 (E_RNA) where: Base-Base interactions energy: -439.663 where: short stacking energy: -169.140 Base-Backbone interact. energy: -0.000 local terms energy: -156.758246 where: bonds (distance) C4'-P energy: -31.788 bonds (distance) P-C4' energy: -23.882 flat angles C4'-P-C4' energy: -29.315 flat angles P-C4'-P energy: -23.631 tors. eta vs tors. theta energy: -48.143 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: 3, replica: 10 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -598.599551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.599551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.079272 (E_RNA) where: Base-Base interactions energy: -436.822 where: short stacking energy: -171.347 Base-Backbone interact. energy: -0.000 local terms energy: -162.256470 where: bonds (distance) C4'-P energy: -24.345 bonds (distance) P-C4' energy: -31.340 flat angles C4'-P-C4' energy: -32.969 flat angles P-C4'-P energy: -22.636 tors. eta vs tors. theta energy: -50.966 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: 4, replica: 9 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -600.912836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.912836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.042092 (E_RNA) where: Base-Base interactions energy: -438.563 where: short stacking energy: -177.136 Base-Backbone interact. energy: -0.001 local terms energy: -162.477911 where: bonds (distance) C4'-P energy: -25.675 bonds (distance) P-C4' energy: -30.264 flat angles C4'-P-C4' energy: -32.591 flat angles P-C4'-P energy: -23.401 tors. eta vs tors. theta energy: -50.546 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: 131 Temperature: 1.100000 Total energy: -555.889639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.889639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.421816 (E_RNA) where: Base-Base interactions energy: -408.065 where: short stacking energy: -157.227 Base-Backbone interact. energy: -0.621 local terms energy: -148.367618 where: bonds (distance) C4'-P energy: -25.771 bonds (distance) P-C4' energy: -30.774 flat angles C4'-P-C4' energy: -29.412 flat angles P-C4'-P energy: -18.497 tors. eta vs tors. theta energy: -43.913 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.632 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -583.475812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.475812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.754091 (E_RNA) where: Base-Base interactions energy: -418.371 where: short stacking energy: -160.010 Base-Backbone interact. energy: -0.002 local terms energy: -165.381456 where: bonds (distance) C4'-P energy: -28.177 bonds (distance) P-C4' energy: -32.112 flat angles C4'-P-C4' energy: -31.747 flat angles P-C4'-P energy: -23.880 tors. eta vs tors. theta energy: -49.465 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -575.066637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.066637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.209887 (E_RNA) where: Base-Base interactions energy: -424.663 where: short stacking energy: -158.835 Base-Backbone interact. energy: -0.001 local terms energy: -150.849831 where: bonds (distance) C4'-P energy: -17.679 bonds (distance) P-C4' energy: -28.442 flat angles C4'-P-C4' energy: -34.046 flat angles P-C4'-P energy: -20.336 tors. eta vs tors. theta energy: -50.348 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.304 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -521.415888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.415888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.826738 (E_RNA) where: Base-Base interactions energy: -392.321 where: short stacking energy: -145.606 Base-Backbone interact. energy: 2.919 local terms energy: -134.425016 where: bonds (distance) C4'-P energy: -29.832 bonds (distance) P-C4' energy: -28.611 flat angles C4'-P-C4' energy: -21.425 flat angles P-C4'-P energy: -16.212 tors. eta vs tors. theta energy: -38.344 Dist. restrs. and SS energy: 2.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -499.263741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.263741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.696523 (E_RNA) where: Base-Base interactions energy: -373.782 where: short stacking energy: -135.040 Base-Backbone interact. energy: 0.109 local terms energy: -126.023679 where: bonds (distance) C4'-P energy: -27.149 bonds (distance) P-C4' energy: -23.505 flat angles C4'-P-C4' energy: -26.917 flat angles P-C4'-P energy: -10.691 tors. eta vs tors. theta energy: -37.760 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -473.311794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.311794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.398842 (E_RNA) where: Base-Base interactions energy: -357.185 where: short stacking energy: -131.814 Base-Backbone interact. energy: -0.148 local terms energy: -121.064856 where: bonds (distance) C4'-P energy: -21.438 bonds (distance) P-C4' energy: -19.349 flat angles C4'-P-C4' energy: -23.203 flat angles P-C4'-P energy: -21.184 tors. eta vs tors. theta energy: -35.891 Dist. restrs. and SS energy: 5.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -602.225934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.225934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.466363 (E_RNA) where: Base-Base interactions energy: -435.711 where: short stacking energy: -171.504 Base-Backbone interact. energy: -0.211 local terms energy: -166.544102 where: bonds (distance) C4'-P energy: -27.281 bonds (distance) P-C4' energy: -30.021 flat angles C4'-P-C4' energy: -31.651 flat angles P-C4'-P energy: -26.666 tors. eta vs tors. theta energy: -50.925 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: 1 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -606.286931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.286931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.456594 (E_RNA) where: Base-Base interactions energy: -445.870 where: short stacking energy: -173.706 Base-Backbone interact. energy: -0.001 local terms energy: -160.586037 where: bonds (distance) C4'-P energy: -27.518 bonds (distance) P-C4' energy: -25.552 flat angles C4'-P-C4' energy: -31.430 flat angles P-C4'-P energy: -26.327 tors. eta vs tors. theta energy: -49.759 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: 10 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -598.212324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.212324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.425768 (E_RNA) where: Base-Base interactions energy: -433.856 where: short stacking energy: -166.076 Base-Backbone interact. energy: -0.002 local terms energy: -164.567415 where: bonds (distance) C4'-P energy: -29.330 bonds (distance) P-C4' energy: -27.608 flat angles C4'-P-C4' energy: -30.972 flat angles P-C4'-P energy: -24.927 tors. eta vs tors. theta energy: -51.731 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -589.974894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.974894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.214354 (E_RNA) where: Base-Base interactions energy: -432.019 where: short stacking energy: -165.935 Base-Backbone interact. energy: -0.000 local terms energy: -158.194741 where: bonds (distance) C4'-P energy: -28.313 bonds (distance) P-C4' energy: -26.404 flat angles C4'-P-C4' energy: -30.710 flat angles P-C4'-P energy: -22.937 tors. eta vs tors. theta energy: -49.832 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -562.722032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.722032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.136712 (E_RNA) where: Base-Base interactions energy: -421.246 where: short stacking energy: -158.892 Base-Backbone interact. energy: -0.591 local terms energy: -141.732443 where: bonds (distance) C4'-P energy: -15.216 bonds (distance) P-C4' energy: -28.631 flat angles C4'-P-C4' energy: -33.660 flat angles P-C4'-P energy: -19.459 tors. eta vs tors. theta energy: -44.766 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.432 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -581.253123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.253123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.768521 (E_RNA) where: Base-Base interactions energy: -421.864 where: short stacking energy: -161.396 Base-Backbone interact. energy: -0.004 local terms energy: -159.900785 where: bonds (distance) C4'-P energy: -27.562 bonds (distance) P-C4' energy: -29.100 flat angles C4'-P-C4' energy: -32.968 flat angles P-C4'-P energy: -23.314 tors. eta vs tors. theta energy: -46.957 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -568.094660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.094660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.323982 (E_RNA) where: Base-Base interactions energy: -426.227 where: short stacking energy: -162.879 Base-Backbone interact. energy: -0.001 local terms energy: -145.603451 where: bonds (distance) C4'-P energy: -20.661 bonds (distance) P-C4' energy: -25.265 flat angles C4'-P-C4' energy: -29.304 flat angles P-C4'-P energy: -20.955 tors. eta vs tors. theta energy: -49.419 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.508 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -502.776516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.776516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.293329 (E_RNA) where: Base-Base interactions energy: -374.439 where: short stacking energy: -144.077 Base-Backbone interact. energy: -0.328 local terms energy: -132.525416 where: bonds (distance) C4'-P energy: -32.053 bonds (distance) P-C4' energy: -26.153 flat angles C4'-P-C4' energy: -26.848 flat angles P-C4'-P energy: -9.178 tors. eta vs tors. theta energy: -38.294 Dist. restrs. and SS energy: 4.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -489.633498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.633498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.221291 (E_RNA) where: Base-Base interactions energy: -373.163 where: short stacking energy: -132.318 Base-Backbone interact. energy: 0.755 local terms energy: -119.814126 where: bonds (distance) C4'-P energy: -13.785 bonds (distance) P-C4' energy: -20.062 flat angles C4'-P-C4' energy: -30.242 flat angles P-C4'-P energy: -21.198 tors. eta vs tors. theta energy: -34.527 Dist. restrs. and SS energy: 2.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -508.153426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.153426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.944205 (E_RNA) where: Base-Base interactions energy: -374.706 where: short stacking energy: -141.045 Base-Backbone interact. energy: 0.786 local terms energy: -137.023553 where: bonds (distance) C4'-P energy: -16.685 bonds (distance) P-C4' energy: -29.421 flat angles C4'-P-C4' energy: -31.192 flat angles P-C4'-P energy: -19.623 tors. eta vs tors. theta energy: -40.103 Dist. restrs. and SS energy: 2.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -616.473030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.473030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.582928 (E_RNA) where: Base-Base interactions energy: -448.887 where: short stacking energy: -175.839 Base-Backbone interact. energy: -0.001 local terms energy: -167.694561 where: bonds (distance) C4'-P energy: -27.278 bonds (distance) P-C4' energy: -30.471 flat angles C4'-P-C4' energy: -31.217 flat angles P-C4'-P energy: -26.436 tors. eta vs tors. theta energy: -52.293 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -597.309162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.309162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.403657 (E_RNA) where: Base-Base interactions energy: -443.979 where: short stacking energy: -172.680 Base-Backbone interact. energy: -0.004 local terms energy: -153.420754 where: bonds (distance) C4'-P energy: -17.792 bonds (distance) P-C4' energy: -30.029 flat angles C4'-P-C4' energy: -30.580 flat angles P-C4'-P energy: -23.956 tors. eta vs tors. theta energy: -51.063 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -601.953464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.953464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.088941 (E_RNA) where: Base-Base interactions energy: -439.062 where: short stacking energy: -168.759 Base-Backbone interact. energy: -0.001 local terms energy: -163.026629 where: bonds (distance) C4'-P energy: -28.755 bonds (distance) P-C4' energy: -25.132 flat angles C4'-P-C4' energy: -32.315 flat angles P-C4'-P energy: -25.983 tors. eta vs tors. theta energy: -50.842 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -571.505854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.505854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.767908 (E_RNA) where: Base-Base interactions energy: -422.663 where: short stacking energy: -161.837 Base-Backbone interact. energy: -0.489 local terms energy: -149.824169 where: bonds (distance) C4'-P energy: -21.765 bonds (distance) P-C4' energy: -27.072 flat angles C4'-P-C4' energy: -29.995 flat angles P-C4'-P energy: -23.634 tors. eta vs tors. theta energy: -47.358 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.208 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -591.224141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.224141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.546295 (E_RNA) where: Base-Base interactions energy: -432.696 where: short stacking energy: -167.036 Base-Backbone interact. energy: -0.002 local terms energy: -158.847661 where: bonds (distance) C4'-P energy: -26.184 bonds (distance) P-C4' energy: -28.154 flat angles C4'-P-C4' energy: -29.370 flat angles P-C4'-P energy: -25.542 tors. eta vs tors. theta energy: -49.598 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: 5 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -585.708624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.708624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.954278 (E_RNA) where: Base-Base interactions energy: -425.585 where: short stacking energy: -162.425 Base-Backbone interact. energy: -0.212 local terms energy: -160.157165 where: bonds (distance) C4'-P energy: -28.073 bonds (distance) P-C4' energy: -21.675 flat angles C4'-P-C4' energy: -34.450 flat angles P-C4'-P energy: -24.161 tors. eta vs tors. theta energy: -51.798 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -570.619018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.619018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.768424 (E_RNA) where: Base-Base interactions energy: -420.279 where: short stacking energy: -158.489 Base-Backbone interact. energy: -0.018 local terms energy: -150.471377 where: bonds (distance) C4'-P energy: -23.240 bonds (distance) P-C4' energy: -26.612 flat angles C4'-P-C4' energy: -27.707 flat angles P-C4'-P energy: -23.825 tors. eta vs tors. theta energy: -49.088 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: 133 Temperature: 1.250000 Total energy: -505.692446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.692446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.104606 (E_RNA) where: Base-Base interactions energy: -381.895 where: short stacking energy: -145.278 Base-Backbone interact. energy: 1.748 local terms energy: -126.957058 where: bonds (distance) C4'-P energy: -21.117 bonds (distance) P-C4' energy: -14.578 flat angles C4'-P-C4' energy: -28.602 flat angles P-C4'-P energy: -23.845 tors. eta vs tors. theta energy: -38.815 Dist. restrs. and SS energy: 1.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -486.367587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.367587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.960932 (E_RNA) where: Base-Base interactions energy: -357.423 where: short stacking energy: -133.606 Base-Backbone interact. energy: -0.066 local terms energy: -132.472612 where: bonds (distance) C4'-P energy: -22.613 bonds (distance) P-C4' energy: -24.671 flat angles C4'-P-C4' energy: -28.415 flat angles P-C4'-P energy: -20.036 tors. eta vs tors. theta energy: -36.738 Dist. restrs. and SS energy: 3.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -487.431278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.431278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.782450 (E_RNA) where: Base-Base interactions energy: -361.176 where: short stacking energy: -138.249 Base-Backbone interact. energy: -0.030 local terms energy: -129.576287 where: bonds (distance) C4'-P energy: -16.113 bonds (distance) P-C4' energy: -26.037 flat angles C4'-P-C4' energy: -27.899 flat angles P-C4'-P energy: -22.713 tors. eta vs tors. theta energy: -36.815 Dist. restrs. and SS energy: 3.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -617.668524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.668524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.687176 (E_RNA) where: Base-Base interactions energy: -448.983 where: short stacking energy: -169.547 Base-Backbone interact. energy: -0.001 local terms energy: -168.703433 where: bonds (distance) C4'-P energy: -31.512 bonds (distance) P-C4' energy: -28.425 flat angles C4'-P-C4' energy: -34.547 flat angles P-C4'-P energy: -21.518 tors. eta vs tors. theta energy: -52.702 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -603.965006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.965006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.172656 (E_RNA) where: Base-Base interactions energy: -443.446 where: short stacking energy: -172.577 Base-Backbone interact. energy: -0.000 local terms energy: -160.725934 where: bonds (distance) C4'-P energy: -20.729 bonds (distance) P-C4' energy: -30.624 flat angles C4'-P-C4' energy: -33.143 flat angles P-C4'-P energy: -24.592 tors. eta vs tors. theta energy: -51.638 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -602.178169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.178169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.563646 (E_RNA) where: Base-Base interactions energy: -446.010 where: short stacking energy: -175.485 Base-Backbone interact. energy: -0.001 local terms energy: -156.553391 where: bonds (distance) C4'-P energy: -26.670 bonds (distance) P-C4' energy: -22.192 flat angles C4'-P-C4' energy: -29.819 flat angles P-C4'-P energy: -27.363 tors. eta vs tors. theta energy: -50.509 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: 4 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -564.651615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.651615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.889562 (E_RNA) where: Base-Base interactions energy: -420.786 where: short stacking energy: -156.322 Base-Backbone interact. energy: -0.821 local terms energy: -144.687775 where: bonds (distance) C4'-P energy: -23.776 bonds (distance) P-C4' energy: -22.883 flat angles C4'-P-C4' energy: -30.564 flat angles P-C4'-P energy: -21.778 tors. eta vs tors. theta energy: -45.688 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.406 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -596.626815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.626815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.890475 (E_RNA) where: Base-Base interactions energy: -434.029 where: short stacking energy: -168.033 Base-Backbone interact. energy: -0.289 local terms energy: -162.572008 where: bonds (distance) C4'-P energy: -29.975 bonds (distance) P-C4' energy: -25.066 flat angles C4'-P-C4' energy: -32.179 flat angles P-C4'-P energy: -24.957 tors. eta vs tors. theta energy: -50.395 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -577.567745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.567745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.940098 (E_RNA) where: Base-Base interactions energy: -424.998 where: short stacking energy: -161.036 Base-Backbone interact. energy: -0.003 local terms energy: -152.939342 where: bonds (distance) C4'-P energy: -24.752 bonds (distance) P-C4' energy: -21.516 flat angles C4'-P-C4' energy: -32.089 flat angles P-C4'-P energy: -25.208 tors. eta vs tors. theta energy: -49.374 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -576.784783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.784783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.222785 (E_RNA) where: Base-Base interactions energy: -428.626 where: short stacking energy: -164.538 Base-Backbone interact. energy: -0.002 local terms energy: -148.594747 where: bonds (distance) C4'-P energy: -24.776 bonds (distance) P-C4' energy: -20.745 flat angles C4'-P-C4' energy: -30.022 flat angles P-C4'-P energy: -23.099 tors. eta vs tors. theta energy: -49.953 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: 2 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -501.507165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.507165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.287947 (E_RNA) where: Base-Base interactions energy: -383.576 where: short stacking energy: -142.340 Base-Backbone interact. energy: 1.983 local terms energy: -120.695659 where: bonds (distance) C4'-P energy: -13.901 bonds (distance) P-C4' energy: -21.905 flat angles C4'-P-C4' energy: -30.250 flat angles P-C4'-P energy: -16.446 tors. eta vs tors. theta energy: -38.194 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -494.626722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.626722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.395431 (E_RNA) where: Base-Base interactions energy: -361.939 where: short stacking energy: -133.841 Base-Backbone interact. energy: -0.029 local terms energy: -133.427963 where: bonds (distance) C4'-P energy: -24.552 bonds (distance) P-C4' energy: -31.064 flat angles C4'-P-C4' energy: -23.804 flat angles P-C4'-P energy: -15.523 tors. eta vs tors. theta energy: -38.486 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: 8 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -499.469404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.469404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.441899 (E_RNA) where: Base-Base interactions energy: -370.762 where: short stacking energy: -136.384 Base-Backbone interact. energy: 0.277 local terms energy: -129.956761 where: bonds (distance) C4'-P energy: -23.694 bonds (distance) P-C4' energy: -20.880 flat angles C4'-P-C4' energy: -25.036 flat angles P-C4'-P energy: -18.091 tors. eta vs tors. theta energy: -42.255 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: 1, replica: 6 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -612.406867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.406867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.578045 (E_RNA) where: Base-Base interactions energy: -452.910 where: short stacking energy: -171.579 Base-Backbone interact. energy: -0.000 local terms energy: -159.668272 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -26.390 flat angles C4'-P-C4' energy: -33.590 flat angles P-C4'-P energy: -25.204 tors. eta vs tors. theta energy: -50.896 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: 10 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -606.856750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.856750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.030104 (E_RNA) where: Base-Base interactions energy: -453.335 where: short stacking energy: -173.134 Base-Backbone interact. energy: -0.000 local terms energy: -154.261591 where: bonds (distance) C4'-P energy: -23.535 bonds (distance) P-C4' energy: -27.603 flat angles C4'-P-C4' energy: -29.660 flat angles P-C4'-P energy: -24.858 tors. eta vs tors. theta energy: -48.605 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.567 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -605.438830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.438830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.627439 (E_RNA) where: Base-Base interactions energy: -437.901 where: short stacking energy: -167.799 Base-Backbone interact. energy: -0.158 local terms energy: -167.568118 where: bonds (distance) C4'-P energy: -31.628 bonds (distance) P-C4' energy: -33.657 flat angles C4'-P-C4' energy: -27.759 flat angles P-C4'-P energy: -25.688 tors. eta vs tors. theta energy: -48.835 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -594.907384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.907384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.240260 (E_RNA) where: Base-Base interactions energy: -424.680 where: short stacking energy: -164.293 Base-Backbone interact. energy: -0.001 local terms energy: -170.559570 where: bonds (distance) C4'-P energy: -27.621 bonds (distance) P-C4' energy: -30.711 flat angles C4'-P-C4' energy: -33.955 flat angles P-C4'-P energy: -27.182 tors. eta vs tors. theta energy: -51.092 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -556.476383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.476383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.679771 (E_RNA) where: Base-Base interactions energy: -412.654 where: short stacking energy: -155.772 Base-Backbone interact. energy: -0.236 local terms energy: -143.874660 where: bonds (distance) C4'-P energy: -25.353 bonds (distance) P-C4' energy: -28.833 flat angles C4'-P-C4' energy: -27.814 flat angles P-C4'-P energy: -17.101 tors. eta vs tors. theta energy: -44.775 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -577.951883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.951883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.007561 (E_RNA) where: Base-Base interactions energy: -422.651 where: short stacking energy: -158.623 Base-Backbone interact. energy: -0.001 local terms energy: -155.965482 where: bonds (distance) C4'-P energy: -26.008 bonds (distance) P-C4' energy: -24.468 flat angles C4'-P-C4' energy: -31.534 flat angles P-C4'-P energy: -25.250 tors. eta vs tors. theta energy: -48.706 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.610 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -584.416380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.416380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.773379 (E_RNA) where: Base-Base interactions energy: -418.450 where: short stacking energy: -163.255 Base-Backbone interact. energy: -0.001 local terms energy: -166.322673 where: bonds (distance) C4'-P energy: -29.679 bonds (distance) P-C4' energy: -29.791 flat angles C4'-P-C4' energy: -34.102 flat angles P-C4'-P energy: -23.158 tors. eta vs tors. theta energy: -49.593 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: 8, replica: 7 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -503.061470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.061470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.045260 (E_RNA) where: Base-Base interactions energy: -383.630 where: short stacking energy: -146.834 Base-Backbone interact. energy: 0.224 local terms energy: -121.639197 where: bonds (distance) C4'-P energy: -12.755 bonds (distance) P-C4' energy: -24.901 flat angles C4'-P-C4' energy: -24.052 flat angles P-C4'-P energy: -20.371 tors. eta vs tors. theta energy: -39.560 Dist. restrs. and SS energy: 1.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -503.256819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.256819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.633271 (E_RNA) where: Base-Base interactions energy: -388.750 where: short stacking energy: -142.548 Base-Backbone interact. energy: -0.469 local terms energy: -114.415124 where: bonds (distance) C4'-P energy: -15.691 bonds (distance) P-C4' energy: -15.139 flat angles C4'-P-C4' energy: -29.762 flat angles P-C4'-P energy: -17.669 tors. eta vs tors. theta energy: -36.155 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -507.930931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.930931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.894884 (E_RNA) where: Base-Base interactions energy: -378.175 where: short stacking energy: -138.267 Base-Backbone interact. energy: 2.285 local terms energy: -133.004471 where: bonds (distance) C4'-P energy: -21.123 bonds (distance) P-C4' energy: -25.350 flat angles C4'-P-C4' energy: -25.769 flat angles P-C4'-P energy: -18.441 tors. eta vs tors. theta energy: -42.322 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: 1, replica: 6 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -612.154595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.154595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.287646 (E_RNA) where: Base-Base interactions energy: -443.618 where: short stacking energy: -171.304 Base-Backbone interact. energy: -0.041 local terms energy: -168.628520 where: bonds (distance) C4'-P energy: -26.419 bonds (distance) P-C4' energy: -34.903 flat angles C4'-P-C4' energy: -32.874 flat angles P-C4'-P energy: -26.327 tors. eta vs tors. theta energy: -48.105 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: 10 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -601.769059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.769059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.213698 (E_RNA) where: Base-Base interactions energy: -438.574 where: short stacking energy: -169.270 Base-Backbone interact. energy: -0.001 local terms energy: -164.167851 where: bonds (distance) C4'-P energy: -30.190 bonds (distance) P-C4' energy: -28.872 flat angles C4'-P-C4' energy: -31.333 flat angles P-C4'-P energy: -22.451 tors. eta vs tors. theta energy: -51.321 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.529 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -604.244501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.244501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.367780 (E_RNA) where: Base-Base interactions energy: -438.137 where: short stacking energy: -170.338 Base-Backbone interact. energy: -0.239 local terms energy: -165.992533 where: bonds (distance) C4'-P energy: -25.245 bonds (distance) P-C4' energy: -29.854 flat angles C4'-P-C4' energy: -31.098 flat angles P-C4'-P energy: -27.632 tors. eta vs tors. theta energy: -52.163 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: 4, replica: 1 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -599.377190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.377190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.693283 (E_RNA) where: Base-Base interactions energy: -435.239 where: short stacking energy: -167.427 Base-Backbone interact. energy: -0.002 local terms energy: -164.452190 where: bonds (distance) C4'-P energy: -29.351 bonds (distance) P-C4' energy: -30.539 flat angles C4'-P-C4' energy: -31.351 flat angles P-C4'-P energy: -24.224 tors. eta vs tors. theta energy: -48.988 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -581.389937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.389937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.784254 (E_RNA) where: Base-Base interactions energy: -419.713 where: short stacking energy: -161.191 Base-Backbone interact. energy: -0.001 local terms energy: -162.070844 where: bonds (distance) C4'-P energy: -29.006 bonds (distance) P-C4' energy: -23.648 flat angles C4'-P-C4' energy: -33.009 flat angles P-C4'-P energy: -28.565 tors. eta vs tors. theta energy: -47.842 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: 4 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -555.814959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.814959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.360055 (E_RNA) where: Base-Base interactions energy: -407.396 where: short stacking energy: -151.401 Base-Backbone interact. energy: -0.367 local terms energy: -148.597413 where: bonds (distance) C4'-P energy: -24.128 bonds (distance) P-C4' energy: -28.891 flat angles C4'-P-C4' energy: -25.500 flat angles P-C4'-P energy: -23.305 tors. eta vs tors. theta energy: -46.774 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: 7, replica: 3 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -575.078798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.078798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.181545 (E_RNA) where: Base-Base interactions energy: -421.618 where: short stacking energy: -163.880 Base-Backbone interact. energy: -0.001 local terms energy: -153.923056 where: bonds (distance) C4'-P energy: -22.166 bonds (distance) P-C4' energy: -24.229 flat angles C4'-P-C4' energy: -31.398 flat angles P-C4'-P energy: -26.068 tors. eta vs tors. theta energy: -50.063 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.361 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -504.102100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.102100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.567832 (E_RNA) where: Base-Base interactions energy: -381.573 where: short stacking energy: -146.865 Base-Backbone interact. energy: 1.745 local terms energy: -126.739396 where: bonds (distance) C4'-P energy: -22.774 bonds (distance) P-C4' energy: -23.535 flat angles C4'-P-C4' energy: -27.065 flat angles P-C4'-P energy: -19.812 tors. eta vs tors. theta energy: -33.553 Dist. restrs. and SS energy: 2.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -517.252060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.252060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.526822 (E_RNA) where: Base-Base interactions energy: -373.886 where: short stacking energy: -140.956 Base-Backbone interact. energy: -0.056 local terms energy: -145.098967 where: bonds (distance) C4'-P energy: -22.078 bonds (distance) P-C4' energy: -27.667 flat angles C4'-P-C4' energy: -28.972 flat angles P-C4'-P energy: -23.582 tors. eta vs tors. theta energy: -42.801 Dist. restrs. and SS energy: 1.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.514 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -488.002933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.002933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.255310 (E_RNA) where: Base-Base interactions energy: -361.122 where: short stacking energy: -129.675 Base-Backbone interact. energy: -0.663 local terms energy: -130.470433 where: bonds (distance) C4'-P energy: -15.101 bonds (distance) P-C4' energy: -21.488 flat angles C4'-P-C4' energy: -28.630 flat angles P-C4'-P energy: -26.135 tors. eta vs tors. theta energy: -39.116 Dist. restrs. and SS energy: 4.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -609.559326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.559326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.781067 (E_RNA) where: Base-Base interactions energy: -440.785 where: short stacking energy: -170.998 Base-Backbone interact. energy: -0.158 local terms energy: -168.838172 where: bonds (distance) C4'-P energy: -30.773 bonds (distance) P-C4' energy: -28.381 flat angles C4'-P-C4' energy: -33.433 flat angles P-C4'-P energy: -25.225 tors. eta vs tors. theta energy: -51.026 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: 9 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -609.030057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.030057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.426685 (E_RNA) where: Base-Base interactions energy: -445.372 where: short stacking energy: -172.626 Base-Backbone interact. energy: -0.000 local terms energy: -164.053890 where: bonds (distance) C4'-P energy: -27.154 bonds (distance) P-C4' energy: -29.777 flat angles C4'-P-C4' energy: -31.819 flat angles P-C4'-P energy: -25.523 tors. eta vs tors. theta energy: -49.782 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -602.415065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.415065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.443280 (E_RNA) where: Base-Base interactions energy: -435.132 where: short stacking energy: -165.550 Base-Backbone interact. energy: -0.732 local terms energy: -166.804153 where: bonds (distance) C4'-P energy: -29.422 bonds (distance) P-C4' energy: -31.589 flat angles C4'-P-C4' energy: -30.291 flat angles P-C4'-P energy: -23.454 tors. eta vs tors. theta energy: -52.048 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -593.021435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.021435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.293723 (E_RNA) where: Base-Base interactions energy: -434.896 where: short stacking energy: -168.848 Base-Backbone interact. energy: -0.001 local terms energy: -158.396642 where: bonds (distance) C4'-P energy: -23.635 bonds (distance) P-C4' energy: -27.560 flat angles C4'-P-C4' energy: -34.036 flat angles P-C4'-P energy: -22.888 tors. eta vs tors. theta energy: -50.278 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: 1 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -586.756621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.756621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.977816 (E_RNA) where: Base-Base interactions energy: -425.398 where: short stacking energy: -161.678 Base-Backbone interact. energy: -0.007 local terms energy: -161.573041 where: bonds (distance) C4'-P energy: -29.486 bonds (distance) P-C4' energy: -26.243 flat angles C4'-P-C4' energy: -30.025 flat angles P-C4'-P energy: -25.749 tors. eta vs tors. theta energy: -50.071 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: 6, replica: 3 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -576.453429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.453429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.608587 (E_RNA) where: Base-Base interactions energy: -422.662 where: short stacking energy: -162.239 Base-Backbone interact. energy: -0.001 local terms energy: -156.180471 where: bonds (distance) C4'-P energy: -23.370 bonds (distance) P-C4' energy: -28.029 flat angles C4'-P-C4' energy: -30.568 flat angles P-C4'-P energy: -23.739 tors. eta vs tors. theta energy: -50.474 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.235 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -562.166755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.166755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.469548 (E_RNA) where: Base-Base interactions energy: -419.372 where: short stacking energy: -163.039 Base-Backbone interact. energy: -1.054 local terms energy: -142.043646 where: bonds (distance) C4'-P energy: -24.977 bonds (distance) P-C4' energy: -27.443 flat angles C4'-P-C4' energy: -29.604 flat angles P-C4'-P energy: -13.787 tors. eta vs tors. theta energy: -46.233 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -513.424162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.424162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.625414 (E_RNA) where: Base-Base interactions energy: -383.619 where: short stacking energy: -149.068 Base-Backbone interact. energy: 0.420 local terms energy: -131.426484 where: bonds (distance) C4'-P energy: -18.564 bonds (distance) P-C4' energy: -21.343 flat angles C4'-P-C4' energy: -28.143 flat angles P-C4'-P energy: -21.389 tors. eta vs tors. theta energy: -41.987 Dist. restrs. and SS energy: 1.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -512.309159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.309159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.760159 (E_RNA) where: Base-Base interactions energy: -373.969 where: short stacking energy: -133.829 Base-Backbone interact. energy: 1.481 local terms energy: -140.271561 where: bonds (distance) C4'-P energy: -24.778 bonds (distance) P-C4' energy: -27.580 flat angles C4'-P-C4' energy: -28.551 flat angles P-C4'-P energy: -23.930 tors. eta vs tors. theta energy: -35.433 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: 2 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -495.290642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.290642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.702178 (E_RNA) where: Base-Base interactions energy: -382.212 where: short stacking energy: -136.407 Base-Backbone interact. energy: 0.459 local terms energy: -113.948372 where: bonds (distance) C4'-P energy: -21.856 bonds (distance) P-C4' energy: -15.880 flat angles C4'-P-C4' energy: -22.513 flat angles P-C4'-P energy: -17.395 tors. eta vs tors. theta energy: -36.305 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: 1, replica: 9 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -611.613048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.613048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.764851 (E_RNA) where: Base-Base interactions energy: -442.171 where: short stacking energy: -171.762 Base-Backbone interact. energy: -0.000 local terms energy: -169.593276 where: bonds (distance) C4'-P energy: -31.532 bonds (distance) P-C4' energy: -30.280 flat angles C4'-P-C4' energy: -33.964 flat angles P-C4'-P energy: -24.803 tors. eta vs tors. theta energy: -49.014 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: 6 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -610.171143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.171143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.243817 (E_RNA) where: Base-Base interactions energy: -443.207 where: short stacking energy: -172.719 Base-Backbone interact. energy: -0.003 local terms energy: -167.117394 where: bonds (distance) C4'-P energy: -27.920 bonds (distance) P-C4' energy: -28.787 flat angles C4'-P-C4' energy: -33.416 flat angles P-C4'-P energy: -24.521 tors. eta vs tors. theta energy: -52.473 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -592.880771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.880771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.219822 (E_RNA) where: Base-Base interactions energy: -431.581 where: short stacking energy: -170.047 Base-Backbone interact. energy: -0.001 local terms energy: -161.638466 where: bonds (distance) C4'-P energy: -26.016 bonds (distance) P-C4' energy: -28.925 flat angles C4'-P-C4' energy: -31.074 flat angles P-C4'-P energy: -26.444 tors. eta vs tors. theta energy: -49.179 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -587.315776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.315776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.445129 (E_RNA) where: Base-Base interactions energy: -432.880 where: short stacking energy: -165.894 Base-Backbone interact. energy: -0.002 local terms energy: -154.563974 where: bonds (distance) C4'-P energy: -21.885 bonds (distance) P-C4' energy: -26.060 flat angles C4'-P-C4' energy: -30.652 flat angles P-C4'-P energy: -26.772 tors. eta vs tors. theta energy: -49.195 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: 3 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -581.375183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.375183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.433031 (E_RNA) where: Base-Base interactions energy: -434.789 where: short stacking energy: -165.407 Base-Backbone interact. energy: -0.001 local terms energy: -146.643290 where: bonds (distance) C4'-P energy: -28.498 bonds (distance) P-C4' energy: -21.180 flat angles C4'-P-C4' energy: -29.325 flat angles P-C4'-P energy: -18.902 tors. eta vs tors. theta energy: -48.738 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -580.998403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.998403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.347772 (E_RNA) where: Base-Base interactions energy: -428.190 where: short stacking energy: -165.483 Base-Backbone interact. energy: -0.001 local terms energy: -154.341007 where: bonds (distance) C4'-P energy: -21.631 bonds (distance) P-C4' energy: -27.980 flat angles C4'-P-C4' energy: -31.209 flat angles P-C4'-P energy: -24.531 tors. eta vs tors. theta energy: -48.990 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.185 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -559.106826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.106826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.656105 (E_RNA) where: Base-Base interactions energy: -410.106 where: short stacking energy: -159.867 Base-Backbone interact. energy: -1.833 local terms energy: -147.717410 where: bonds (distance) C4'-P energy: -27.572 bonds (distance) P-C4' energy: -27.663 flat angles C4'-P-C4' energy: -31.195 flat angles P-C4'-P energy: -18.829 tors. eta vs tors. theta energy: -42.459 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: 8 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -517.814046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.814046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.976313 (E_RNA) where: Base-Base interactions energy: -383.365 where: short stacking energy: -145.124 Base-Backbone interact. energy: -0.028 local terms energy: -136.857778 where: bonds (distance) C4'-P energy: -22.274 bonds (distance) P-C4' energy: -25.478 flat angles C4'-P-C4' energy: -32.283 flat angles P-C4'-P energy: -15.622 tors. eta vs tors. theta energy: -41.201 Dist. restrs. and SS energy: 2.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -511.333301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.333301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.677596 (E_RNA) where: Base-Base interactions energy: -386.498 where: short stacking energy: -140.750 Base-Backbone interact. energy: -1.214 local terms energy: -123.965109 where: bonds (distance) C4'-P energy: -27.998 bonds (distance) P-C4' energy: -20.085 flat angles C4'-P-C4' energy: -25.537 flat angles P-C4'-P energy: -11.693 tors. eta vs tors. theta energy: -38.653 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: 10, replica: 7 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -514.541922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.541922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.374795 (E_RNA) where: Base-Base interactions energy: -378.669 where: short stacking energy: -142.576 Base-Backbone interact. energy: -0.069 local terms energy: -136.637473 where: bonds (distance) C4'-P energy: -28.582 bonds (distance) P-C4' energy: -20.645 flat angles C4'-P-C4' energy: -26.228 flat angles P-C4'-P energy: -21.634 tors. eta vs tors. theta energy: -39.550 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: 1, replica: 9 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -613.679724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.679724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.983839 (E_RNA) where: Base-Base interactions energy: -450.211 where: short stacking energy: -174.997 Base-Backbone interact. energy: -0.000 local terms energy: -163.772898 where: bonds (distance) C4'-P energy: -28.642 bonds (distance) P-C4' energy: -27.231 flat angles C4'-P-C4' energy: -33.580 flat angles P-C4'-P energy: -24.693 tors. eta vs tors. theta energy: -49.627 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -609.361512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.361512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.563454 (E_RNA) where: Base-Base interactions energy: -446.296 where: short stacking energy: -172.354 Base-Backbone interact. energy: -0.001 local terms energy: -163.266570 where: bonds (distance) C4'-P energy: -27.278 bonds (distance) P-C4' energy: -29.891 flat angles C4'-P-C4' energy: -33.647 flat angles P-C4'-P energy: -22.972 tors. eta vs tors. theta energy: -49.479 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -599.637283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.637283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.702378 (E_RNA) where: Base-Base interactions energy: -436.520 where: short stacking energy: -171.094 Base-Backbone interact. energy: -0.001 local terms energy: -163.181427 where: bonds (distance) C4'-P energy: -25.220 bonds (distance) P-C4' energy: -28.435 flat angles C4'-P-C4' energy: -29.836 flat angles P-C4'-P energy: -28.448 tors. eta vs tors. theta energy: -51.243 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -587.128141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.128141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.368927 (E_RNA) where: Base-Base interactions energy: -435.126 where: short stacking energy: -166.703 Base-Backbone interact. energy: -0.001 local terms energy: -152.241674 where: bonds (distance) C4'-P energy: -24.560 bonds (distance) P-C4' energy: -25.915 flat angles C4'-P-C4' energy: -32.390 flat angles P-C4'-P energy: -21.336 tors. eta vs tors. theta energy: -48.040 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -584.669209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.669209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.760971 (E_RNA) where: Base-Base interactions energy: -436.308 where: short stacking energy: -166.649 Base-Backbone interact. energy: -0.010 local terms energy: -148.442955 where: bonds (distance) C4'-P energy: -18.013 bonds (distance) P-C4' energy: -27.735 flat angles C4'-P-C4' energy: -32.742 flat angles P-C4'-P energy: -20.954 tors. eta vs tors. theta energy: -48.998 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -578.644068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.644068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.348006 (E_RNA) where: Base-Base interactions energy: -423.719 where: short stacking energy: -163.135 Base-Backbone interact. energy: -0.027 local terms energy: -156.037322 where: bonds (distance) C4'-P energy: -25.767 bonds (distance) P-C4' energy: -26.343 flat angles C4'-P-C4' energy: -29.962 flat angles P-C4'-P energy: -24.902 tors. eta vs tors. theta energy: -49.063 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.436 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -566.097829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.097829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.937933 (E_RNA) where: Base-Base interactions energy: -415.349 where: short stacking energy: -159.742 Base-Backbone interact. energy: -2.028 local terms energy: -149.560277 where: bonds (distance) C4'-P energy: -28.259 bonds (distance) P-C4' energy: -26.940 flat angles C4'-P-C4' energy: -30.757 flat angles P-C4'-P energy: -19.196 tors. eta vs tors. theta energy: -44.409 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: 2 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -514.441908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.441908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.291954 (E_RNA) where: Base-Base interactions energy: -391.556 where: short stacking energy: -145.287 Base-Backbone interact. energy: 2.335 local terms energy: -126.071243 where: bonds (distance) C4'-P energy: -24.895 bonds (distance) P-C4' energy: -12.115 flat angles C4'-P-C4' energy: -24.173 flat angles P-C4'-P energy: -21.319 tors. eta vs tors. theta energy: -43.569 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: 9, replica: 8 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -500.766474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.766474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.651357 (E_RNA) where: Base-Base interactions energy: -374.844 where: short stacking energy: -143.513 Base-Backbone interact. energy: -0.194 local terms energy: -129.213078 where: bonds (distance) C4'-P energy: -19.301 bonds (distance) P-C4' energy: -28.133 flat angles C4'-P-C4' energy: -25.959 flat angles P-C4'-P energy: -20.075 tors. eta vs tors. theta energy: -35.745 Dist. restrs. and SS energy: 2.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.599 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -512.994676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.994676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.316647 (E_RNA) where: Base-Base interactions energy: -376.867 where: short stacking energy: -141.689 Base-Backbone interact. energy: 1.628 local terms energy: -138.077722 where: bonds (distance) C4'-P energy: -21.088 bonds (distance) P-C4' energy: -27.883 flat angles C4'-P-C4' energy: -29.235 flat angles P-C4'-P energy: -21.147 tors. eta vs tors. theta energy: -38.726 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -608.392921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.392921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.796928 (E_RNA) where: Base-Base interactions energy: -443.029 where: short stacking energy: -172.465 Base-Backbone interact. energy: -0.001 local terms energy: -165.766293 where: bonds (distance) C4'-P energy: -27.867 bonds (distance) P-C4' energy: -30.208 flat angles C4'-P-C4' energy: -34.512 flat angles P-C4'-P energy: -24.159 tors. eta vs tors. theta energy: -49.020 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -603.829224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.829224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.141377 (E_RNA) where: Base-Base interactions energy: -453.293 where: short stacking energy: -176.899 Base-Backbone interact. energy: -0.001 local terms energy: -150.847370 where: bonds (distance) C4'-P energy: -21.880 bonds (distance) P-C4' energy: -26.480 flat angles C4'-P-C4' energy: -31.677 flat angles P-C4'-P energy: -21.875 tors. eta vs tors. theta energy: -48.936 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -596.016807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.016807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.080993 (E_RNA) where: Base-Base interactions energy: -436.827 where: short stacking energy: -169.414 Base-Backbone interact. energy: -0.001 local terms energy: -159.253485 where: bonds (distance) C4'-P energy: -26.903 bonds (distance) P-C4' energy: -28.133 flat angles C4'-P-C4' energy: -27.921 flat angles P-C4'-P energy: -26.869 tors. eta vs tors. theta energy: -49.428 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -587.337230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.337230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.748672 (E_RNA) where: Base-Base interactions energy: -429.086 where: short stacking energy: -163.039 Base-Backbone interact. energy: -0.000 local terms energy: -158.662580 where: bonds (distance) C4'-P energy: -24.018 bonds (distance) P-C4' energy: -26.503 flat angles C4'-P-C4' energy: -33.891 flat angles P-C4'-P energy: -23.918 tors. eta vs tors. theta energy: -50.333 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: 3 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -584.765374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.765374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.155870 (E_RNA) where: Base-Base interactions energy: -430.592 where: short stacking energy: -165.676 Base-Backbone interact. energy: -0.002 local terms energy: -154.707988 where: bonds (distance) C4'-P energy: -26.432 bonds (distance) P-C4' energy: -27.742 flat angles C4'-P-C4' energy: -30.871 flat angles P-C4'-P energy: -20.186 tors. eta vs tors. theta energy: -49.478 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -580.939518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.939518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.399475 (E_RNA) where: Base-Base interactions energy: -417.974 where: short stacking energy: -164.205 Base-Backbone interact. energy: -0.000 local terms energy: -163.424817 where: bonds (distance) C4'-P energy: -31.098 bonds (distance) P-C4' energy: -22.143 flat angles C4'-P-C4' energy: -33.156 flat angles P-C4'-P energy: -25.706 tors. eta vs tors. theta energy: -51.322 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -550.315499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.315499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.815086 (E_RNA) where: Base-Base interactions energy: -404.810 where: short stacking energy: -157.907 Base-Backbone interact. energy: -0.668 local terms energy: -145.336637 where: bonds (distance) C4'-P energy: -23.631 bonds (distance) P-C4' energy: -22.374 flat angles C4'-P-C4' energy: -32.586 flat angles P-C4'-P energy: -21.685 tors. eta vs tors. theta energy: -45.060 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -519.433779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.433779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.719018 (E_RNA) where: Base-Base interactions energy: -393.568 where: short stacking energy: -146.710 Base-Backbone interact. energy: 4.158 local terms energy: -130.308636 where: bonds (distance) C4'-P energy: -12.733 bonds (distance) P-C4' energy: -26.967 flat angles C4'-P-C4' energy: -29.479 flat angles P-C4'-P energy: -18.944 tors. eta vs tors. theta energy: -42.185 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -518.831191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.831191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.918545 (E_RNA) where: Base-Base interactions energy: -373.327 where: short stacking energy: -141.779 Base-Backbone interact. energy: -0.038 local terms energy: -146.553939 where: bonds (distance) C4'-P energy: -24.080 bonds (distance) P-C4' energy: -32.021 flat angles C4'-P-C4' energy: -31.045 flat angles P-C4'-P energy: -17.636 tors. eta vs tors. theta energy: -41.771 Dist. restrs. and SS energy: 1.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -491.704214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.704214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.157697 (E_RNA) where: Base-Base interactions energy: -361.764 where: short stacking energy: -129.453 Base-Backbone interact. energy: -0.389 local terms energy: -130.003938 where: bonds (distance) C4'-P energy: -22.003 bonds (distance) P-C4' energy: -25.805 flat angles C4'-P-C4' energy: -29.379 flat angles P-C4'-P energy: -16.526 tors. eta vs tors. theta energy: -36.291 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: 6 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -614.605909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.605909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.815406 (E_RNA) where: Base-Base interactions energy: -444.886 where: short stacking energy: -172.251 Base-Backbone interact. energy: -0.001 local terms energy: -170.217128 where: bonds (distance) C4'-P energy: -25.126 bonds (distance) P-C4' energy: -33.447 flat angles C4'-P-C4' energy: -33.125 flat angles P-C4'-P energy: -26.168 tors. eta vs tors. theta energy: -52.351 Dist. restrs. and SS energy: 0.209 (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: 9 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -605.601901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.601901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.010674 (E_RNA) where: Base-Base interactions energy: -435.601 where: short stacking energy: -171.161 Base-Backbone interact. energy: -0.002 local terms energy: -170.407283 where: bonds (distance) C4'-P energy: -28.405 bonds (distance) P-C4' energy: -31.052 flat angles C4'-P-C4' energy: -33.880 flat angles P-C4'-P energy: -26.208 tors. eta vs tors. theta energy: -50.862 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: 10 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -600.394294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.394294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.564628 (E_RNA) where: Base-Base interactions energy: -437.983 where: short stacking energy: -172.593 Base-Backbone interact. energy: -0.001 local terms energy: -162.581219 where: bonds (distance) C4'-P energy: -27.022 bonds (distance) P-C4' energy: -25.665 flat angles C4'-P-C4' energy: -33.678 flat angles P-C4'-P energy: -25.383 tors. eta vs tors. theta energy: -50.834 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: 4, replica: 3 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -578.138586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.138586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.435166 (E_RNA) where: Base-Base interactions energy: -433.042 where: short stacking energy: -168.818 Base-Backbone interact. energy: -0.001 local terms energy: -145.392366 where: bonds (distance) C4'-P energy: -29.514 bonds (distance) P-C4' energy: -23.758 flat angles C4'-P-C4' energy: -28.740 flat angles P-C4'-P energy: -15.066 tors. eta vs tors. theta energy: -48.315 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: 5 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -573.159028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.159028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.622454 (E_RNA) where: Base-Base interactions energy: -424.761 where: short stacking energy: -161.494 Base-Backbone interact. energy: -0.003 local terms energy: -148.857936 where: bonds (distance) C4'-P energy: -23.887 bonds (distance) P-C4' energy: -24.855 flat angles C4'-P-C4' energy: -27.136 flat angles P-C4'-P energy: -25.212 tors. eta vs tors. theta energy: -47.768 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -554.924219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.924219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.206588 (E_RNA) where: Base-Base interactions energy: -410.171 where: short stacking energy: -152.200 Base-Backbone interact. energy: -0.411 local terms energy: -145.010297 where: bonds (distance) C4'-P energy: -22.947 bonds (distance) P-C4' energy: -23.192 flat angles C4'-P-C4' energy: -29.327 flat angles P-C4'-P energy: -24.063 tors. eta vs tors. theta energy: -45.481 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.386 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -575.246260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.246260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.076248 (E_RNA) where: Base-Base interactions energy: -419.671 where: short stacking energy: -162.886 Base-Backbone interact. energy: -0.003 local terms energy: -156.402124 where: bonds (distance) C4'-P energy: -26.426 bonds (distance) P-C4' energy: -28.110 flat angles C4'-P-C4' energy: -32.591 flat angles P-C4'-P energy: -19.150 tors. eta vs tors. theta energy: -50.126 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -530.066353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.066353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.642017 (E_RNA) where: Base-Base interactions energy: -390.028 where: short stacking energy: -148.878 Base-Backbone interact. energy: 1.613 local terms energy: -142.227222 where: bonds (distance) C4'-P energy: -26.338 bonds (distance) P-C4' energy: -23.880 flat angles C4'-P-C4' energy: -29.725 flat angles P-C4'-P energy: -24.680 tors. eta vs tors. theta energy: -37.604 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: 2 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -504.496760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.496760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.229127 (E_RNA) where: Base-Base interactions energy: -375.803 where: short stacking energy: -134.896 Base-Backbone interact. energy: 3.215 local terms energy: -135.641290 where: bonds (distance) C4'-P energy: -26.353 bonds (distance) P-C4' energy: -26.005 flat angles C4'-P-C4' energy: -27.044 flat angles P-C4'-P energy: -17.252 tors. eta vs tors. theta energy: -38.987 Dist. restrs. and SS energy: 3.732 (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: 141 Temperature: 1.350000 Total energy: -497.059078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.059078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.485731 (E_RNA) where: Base-Base interactions energy: -384.955 where: short stacking energy: -139.629 Base-Backbone interact. energy: -0.013 local terms energy: -115.257249 where: bonds (distance) C4'-P energy: -6.625 bonds (distance) P-C4' energy: -24.582 flat angles C4'-P-C4' energy: -25.318 flat angles P-C4'-P energy: -20.499 tors. eta vs tors. theta energy: -38.234 Dist. restrs. and SS energy: 2.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.739 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -607.182147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.182147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.355956 (E_RNA) where: Base-Base interactions energy: -442.470 where: short stacking energy: -172.536 Base-Backbone interact. energy: -0.122 local terms energy: -165.541118 where: bonds (distance) C4'-P energy: -22.315 bonds (distance) P-C4' energy: -31.096 flat angles C4'-P-C4' energy: -32.778 flat angles P-C4'-P energy: -27.186 tors. eta vs tors. theta energy: -52.167 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.778 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -606.034167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.034167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.440967 (E_RNA) where: Base-Base interactions energy: -445.027 where: short stacking energy: -172.901 Base-Backbone interact. energy: -0.003 local terms energy: -161.411280 where: bonds (distance) C4'-P energy: -29.014 bonds (distance) P-C4' energy: -34.828 flat angles C4'-P-C4' energy: -26.899 flat angles P-C4'-P energy: -21.630 tors. eta vs tors. theta energy: -49.041 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: 3, replica: 10 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -596.824061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.824061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.085641 (E_RNA) where: Base-Base interactions energy: -441.179 where: short stacking energy: -173.364 Base-Backbone interact. energy: -0.000 local terms energy: -155.906221 where: bonds (distance) C4'-P energy: -25.901 bonds (distance) P-C4' energy: -27.625 flat angles C4'-P-C4' energy: -31.145 flat angles P-C4'-P energy: -21.406 tors. eta vs tors. theta energy: -49.830 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -581.139938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.139938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.554935 (E_RNA) where: Base-Base interactions energy: -431.409 where: short stacking energy: -166.252 Base-Backbone interact. energy: -0.001 local terms energy: -150.144673 where: bonds (distance) C4'-P energy: -28.077 bonds (distance) P-C4' energy: -25.069 flat angles C4'-P-C4' energy: -29.525 flat angles P-C4'-P energy: -21.986 tors. eta vs tors. theta energy: -45.488 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -590.837842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.837842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.904265 (E_RNA) where: Base-Base interactions energy: -431.992 where: short stacking energy: -165.815 Base-Backbone interact. energy: -0.014 local terms energy: -160.055246 where: bonds (distance) C4'-P energy: -25.059 bonds (distance) P-C4' energy: -29.064 flat angles C4'-P-C4' energy: -33.375 flat angles P-C4'-P energy: -22.602 tors. eta vs tors. theta energy: -49.956 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.157 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -557.479966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.479966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.734211 (E_RNA) where: Base-Base interactions energy: -420.102 where: short stacking energy: -160.770 Base-Backbone interact. energy: -0.252 local terms energy: -137.819668 where: bonds (distance) C4'-P energy: -22.140 bonds (distance) P-C4' energy: -18.365 flat angles C4'-P-C4' energy: -29.052 flat angles P-C4'-P energy: -23.331 tors. eta vs tors. theta energy: -44.931 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.439 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -572.771865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.771865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.825676 (E_RNA) where: Base-Base interactions energy: -417.731 where: short stacking energy: -157.442 Base-Backbone interact. energy: -0.041 local terms energy: -155.053213 where: bonds (distance) C4'-P energy: -20.586 bonds (distance) P-C4' energy: -26.411 flat angles C4'-P-C4' energy: -32.297 flat angles P-C4'-P energy: -24.531 tors. eta vs tors. theta energy: -51.228 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -519.886712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.886712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.982497 (E_RNA) where: Base-Base interactions energy: -384.613 where: short stacking energy: -146.548 Base-Backbone interact. energy: 0.240 local terms energy: -136.608996 where: bonds (distance) C4'-P energy: -24.725 bonds (distance) P-C4' energy: -23.074 flat angles C4'-P-C4' energy: -29.038 flat angles P-C4'-P energy: -19.927 tors. eta vs tors. theta energy: -39.845 Dist. restrs. and SS energy: 1.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -506.615949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.615949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.421661 (E_RNA) where: Base-Base interactions energy: -376.898 where: short stacking energy: -143.338 Base-Backbone interact. energy: -0.037 local terms energy: -130.806411 where: bonds (distance) C4'-P energy: -17.051 bonds (distance) P-C4' energy: -29.249 flat angles C4'-P-C4' energy: -27.901 flat angles P-C4'-P energy: -15.209 tors. eta vs tors. theta energy: -41.397 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -508.597295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.597295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.289831 (E_RNA) where: Base-Base interactions energy: -373.134 where: short stacking energy: -137.628 Base-Backbone interact. energy: 0.125 local terms energy: -137.279980 where: bonds (distance) C4'-P energy: -25.810 bonds (distance) P-C4' energy: -19.497 flat angles C4'-P-C4' energy: -26.908 flat angles P-C4'-P energy: -24.355 tors. eta vs tors. theta energy: -40.710 Dist. restrs. and SS energy: 1.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -601.795351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.795351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.557294 (E_RNA) where: Base-Base interactions energy: -448.787 where: short stacking energy: -172.244 Base-Backbone interact. energy: -0.289 local terms energy: -154.157129 where: bonds (distance) C4'-P energy: -22.015 bonds (distance) P-C4' energy: -26.266 flat angles C4'-P-C4' energy: -32.600 flat angles P-C4'-P energy: -23.079 tors. eta vs tors. theta energy: -50.198 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.677 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -608.517236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.517236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.618226 (E_RNA) where: Base-Base interactions energy: -439.322 where: short stacking energy: -166.401 Base-Backbone interact. energy: 0.104 local terms energy: -169.399455 where: bonds (distance) C4'-P energy: -29.348 bonds (distance) P-C4' energy: -28.807 flat angles C4'-P-C4' energy: -35.212 flat angles P-C4'-P energy: -26.474 tors. eta vs tors. theta energy: -49.558 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: 10 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -604.088659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.088659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.235631 (E_RNA) where: Base-Base interactions energy: -444.647 where: short stacking energy: -173.893 Base-Backbone interact. energy: -0.001 local terms energy: -159.587077 where: bonds (distance) C4'-P energy: -24.360 bonds (distance) P-C4' energy: -28.122 flat angles C4'-P-C4' energy: -33.423 flat angles P-C4'-P energy: -22.443 tors. eta vs tors. theta energy: -51.240 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: 5 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -593.226533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.226533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.507881 (E_RNA) where: Base-Base interactions energy: -444.252 where: short stacking energy: -172.410 Base-Backbone interact. energy: -0.001 local terms energy: -149.254506 where: bonds (distance) C4'-P energy: -22.013 bonds (distance) P-C4' energy: -24.570 flat angles C4'-P-C4' energy: -32.939 flat angles P-C4'-P energy: -18.284 tors. eta vs tors. theta energy: -51.448 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -575.936018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.936018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.413875 (E_RNA) where: Base-Base interactions energy: -423.614 where: short stacking energy: -165.580 Base-Backbone interact. energy: -0.003 local terms energy: -152.796773 where: bonds (distance) C4'-P energy: -17.285 bonds (distance) P-C4' energy: -31.876 flat angles C4'-P-C4' energy: -30.564 flat angles P-C4'-P energy: -24.774 tors. eta vs tors. theta energy: -48.298 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -580.774954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.774954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.959476 (E_RNA) where: Base-Base interactions energy: -432.060 where: short stacking energy: -166.469 Base-Backbone interact. energy: -0.293 local terms energy: -148.606816 where: bonds (distance) C4'-P energy: -17.964 bonds (distance) P-C4' energy: -26.755 flat angles C4'-P-C4' energy: -31.950 flat angles P-C4'-P energy: -21.904 tors. eta vs tors. theta energy: -50.033 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -554.789517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.789517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.243881 (E_RNA) where: Base-Base interactions energy: -417.196 where: short stacking energy: -158.208 Base-Backbone interact. energy: -0.024 local terms energy: -138.023001 where: bonds (distance) C4'-P energy: -25.162 bonds (distance) P-C4' energy: -17.490 flat angles C4'-P-C4' energy: -29.328 flat angles P-C4'-P energy: -21.647 tors. eta vs tors. theta energy: -44.396 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -534.599753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.599753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.168180 (E_RNA) where: Base-Base interactions energy: -401.696 where: short stacking energy: -151.147 Base-Backbone interact. energy: 0.164 local terms energy: -133.635605 where: bonds (distance) C4'-P energy: -21.087 bonds (distance) P-C4' energy: -30.107 flat angles C4'-P-C4' energy: -30.144 flat angles P-C4'-P energy: -8.593 tors. eta vs tors. theta energy: -43.705 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: 9, replica: 8 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -505.934581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.934581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.570716 (E_RNA) where: Base-Base interactions energy: -371.798 where: short stacking energy: -136.282 Base-Backbone interact. energy: 0.668 local terms energy: -136.930083 where: bonds (distance) C4'-P energy: -26.606 bonds (distance) P-C4' energy: -28.971 flat angles C4'-P-C4' energy: -25.886 flat angles P-C4'-P energy: -17.811 tors. eta vs tors. theta energy: -37.656 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.490 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -500.956192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.956192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.528533 (E_RNA) where: Base-Base interactions energy: -378.438 where: short stacking energy: -133.626 Base-Backbone interact. energy: 3.458 local terms energy: -126.547979 where: bonds (distance) C4'-P energy: -17.860 bonds (distance) P-C4' energy: -30.152 flat angles C4'-P-C4' energy: -24.764 flat angles P-C4'-P energy: -13.763 tors. eta vs tors. theta energy: -40.009 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -607.548543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.548543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.745941 (E_RNA) where: Base-Base interactions energy: -447.607 where: short stacking energy: -170.464 Base-Backbone interact. energy: -0.004 local terms energy: -160.134651 where: bonds (distance) C4'-P energy: -28.101 bonds (distance) P-C4' energy: -22.538 flat angles C4'-P-C4' energy: -33.339 flat angles P-C4'-P energy: -27.616 tors. eta vs tors. theta energy: -48.541 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: 6 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -597.255131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.255131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.462642 (E_RNA) where: Base-Base interactions energy: -444.462 where: short stacking energy: -169.113 Base-Backbone interact. energy: -0.002 local terms energy: -153.296591 where: bonds (distance) C4'-P energy: -18.209 bonds (distance) P-C4' energy: -31.532 flat angles C4'-P-C4' energy: -32.711 flat angles P-C4'-P energy: -22.906 tors. eta vs tors. theta energy: -47.938 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.298 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -590.804235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.804235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.937179 (E_RNA) where: Base-Base interactions energy: -436.022 where: short stacking energy: -166.565 Base-Backbone interact. energy: -0.003 local terms energy: -154.912240 where: bonds (distance) C4'-P energy: -20.589 bonds (distance) P-C4' energy: -26.142 flat angles C4'-P-C4' energy: -30.635 flat angles P-C4'-P energy: -28.180 tors. eta vs tors. theta energy: -49.366 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -597.743227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.743227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.121595 (E_RNA) where: Base-Base interactions energy: -436.658 where: short stacking energy: -173.513 Base-Backbone interact. energy: -0.010 local terms energy: -161.453870 where: bonds (distance) C4'-P energy: -27.538 bonds (distance) P-C4' energy: -25.996 flat angles C4'-P-C4' energy: -33.081 flat angles P-C4'-P energy: -24.533 tors. eta vs tors. theta energy: -50.305 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: 1 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -592.771996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.771996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.175016 (E_RNA) where: Base-Base interactions energy: -441.403 where: short stacking energy: -171.381 Base-Backbone interact. energy: -0.005 local terms energy: -151.767227 where: bonds (distance) C4'-P energy: -20.054 bonds (distance) P-C4' energy: -27.437 flat angles C4'-P-C4' energy: -32.412 flat angles P-C4'-P energy: -19.917 tors. eta vs tors. theta energy: -51.948 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: 3 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -583.701482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.701482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.075696 (E_RNA) where: Base-Base interactions energy: -429.739 where: short stacking energy: -165.008 Base-Backbone interact. energy: -0.001 local terms energy: -154.565704 where: bonds (distance) C4'-P energy: -24.844 bonds (distance) P-C4' energy: -26.489 flat angles C4'-P-C4' energy: -30.100 flat angles P-C4'-P energy: -25.331 tors. eta vs tors. theta energy: -47.802 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -543.093608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.093608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.317928 (E_RNA) where: Base-Base interactions energy: -405.818 where: short stacking energy: -153.293 Base-Backbone interact. energy: 1.382 local terms energy: -138.881880 where: bonds (distance) C4'-P energy: -18.882 bonds (distance) P-C4' energy: -21.754 flat angles C4'-P-C4' energy: -30.154 flat angles P-C4'-P energy: -23.879 tors. eta vs tors. theta energy: -44.213 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: 8, replica: 4 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -545.124833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.124833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.460873 (E_RNA) where: Base-Base interactions energy: -406.610 where: short stacking energy: -156.356 Base-Backbone interact. energy: -1.087 local terms energy: -137.763640 where: bonds (distance) C4'-P energy: -22.911 bonds (distance) P-C4' energy: -16.969 flat angles C4'-P-C4' energy: -28.093 flat angles P-C4'-P energy: -22.760 tors. eta vs tors. theta energy: -47.030 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: 144 Temperature: 1.300000 Total energy: -506.215703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.215703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.551150 (E_RNA) where: Base-Base interactions energy: -377.952 where: short stacking energy: -130.729 Base-Backbone interact. energy: 0.584 local terms energy: -129.183167 where: bonds (distance) C4'-P energy: -23.760 bonds (distance) P-C4' energy: -23.998 flat angles C4'-P-C4' energy: -27.508 flat angles P-C4'-P energy: -14.764 tors. eta vs tors. theta energy: -39.153 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: 10, replica: 8 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -488.522922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.522922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.079425 (E_RNA) where: Base-Base interactions energy: -364.906 where: short stacking energy: -128.225 Base-Backbone interact. energy: -0.056 local terms energy: -124.759872 where: bonds (distance) C4'-P energy: -16.674 bonds (distance) P-C4' energy: -30.600 flat angles C4'-P-C4' energy: -25.449 flat angles P-C4'-P energy: -12.405 tors. eta vs tors. theta energy: -39.632 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.642 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -613.264612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.264612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.336035 (E_RNA) where: Base-Base interactions energy: -448.414 where: short stacking energy: -166.712 Base-Backbone interact. energy: -0.001 local terms energy: -164.920785 where: bonds (distance) C4'-P energy: -27.432 bonds (distance) P-C4' energy: -25.618 flat angles C4'-P-C4' energy: -34.083 flat angles P-C4'-P energy: -24.651 tors. eta vs tors. theta energy: -53.137 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -605.137649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.137649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.384698 (E_RNA) where: Base-Base interactions energy: -443.511 where: short stacking energy: -172.193 Base-Backbone interact. energy: -0.009 local terms energy: -161.864280 where: bonds (distance) C4'-P energy: -29.795 bonds (distance) P-C4' energy: -30.207 flat angles C4'-P-C4' energy: -29.873 flat angles P-C4'-P energy: -20.815 tors. eta vs tors. theta energy: -51.174 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: 145 Temperature: 1.000000 Total energy: -592.071924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.071924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.378740 (E_RNA) where: Base-Base interactions energy: -435.708 where: short stacking energy: -166.597 Base-Backbone interact. energy: -0.001 local terms energy: -158.344579 where: bonds (distance) C4'-P energy: -27.983 bonds (distance) P-C4' energy: -22.784 flat angles C4'-P-C4' energy: -30.100 flat angles P-C4'-P energy: -27.405 tors. eta vs tors. theta energy: -50.073 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.675 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -598.950619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.950619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.089773 (E_RNA) where: Base-Base interactions energy: -444.546 where: short stacking energy: -171.124 Base-Backbone interact. energy: -0.000 local terms energy: -154.543654 where: bonds (distance) C4'-P energy: -24.195 bonds (distance) P-C4' energy: -24.428 flat angles C4'-P-C4' energy: -33.883 flat angles P-C4'-P energy: -23.026 tors. eta vs tors. theta energy: -49.011 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -595.949192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.949192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.237292 (E_RNA) where: Base-Base interactions energy: -438.000 where: short stacking energy: -173.133 Base-Backbone interact. energy: -0.001 local terms energy: -158.236622 where: bonds (distance) C4'-P energy: -25.545 bonds (distance) P-C4' energy: -25.102 flat angles C4'-P-C4' energy: -32.243 flat angles P-C4'-P energy: -23.039 tors. eta vs tors. theta energy: -52.308 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: 7 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -545.759445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.759445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.151619 (E_RNA) where: Base-Base interactions energy: -409.224 where: short stacking energy: -149.801 Base-Backbone interact. energy: 0.866 local terms energy: -137.792977 where: bonds (distance) C4'-P energy: -21.093 bonds (distance) P-C4' energy: -24.860 flat angles C4'-P-C4' energy: -25.878 flat angles P-C4'-P energy: -23.908 tors. eta vs tors. theta energy: -42.054 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: 3 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -588.759069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.759069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.379528 (E_RNA) where: Base-Base interactions energy: -429.136 where: short stacking energy: -164.778 Base-Backbone interact. energy: -0.003 local terms energy: -160.240553 where: bonds (distance) C4'-P energy: -25.589 bonds (distance) P-C4' energy: -27.337 flat angles C4'-P-C4' energy: -29.306 flat angles P-C4'-P energy: -28.164 tors. eta vs tors. theta energy: -49.845 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -558.023048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.023048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.470547 (E_RNA) where: Base-Base interactions energy: -402.352 where: short stacking energy: -154.587 Base-Backbone interact. energy: 0.059 local terms energy: -156.177701 where: bonds (distance) C4'-P energy: -22.650 bonds (distance) P-C4' energy: -33.591 flat angles C4'-P-C4' energy: -27.073 flat angles P-C4'-P energy: -27.339 tors. eta vs tors. theta energy: -45.525 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: 2 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -525.581247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.581247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.041955 (E_RNA) where: Base-Base interactions energy: -384.098 where: short stacking energy: -140.974 Base-Backbone interact. energy: -0.306 local terms energy: -141.637629 where: bonds (distance) C4'-P energy: -25.607 bonds (distance) P-C4' energy: -29.417 flat angles C4'-P-C4' energy: -28.363 flat angles P-C4'-P energy: -19.215 tors. eta vs tors. theta energy: -39.036 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: 145 Temperature: 1.350000 Total energy: -488.410922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.410922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.685825 (E_RNA) where: Base-Base interactions energy: -357.841 where: short stacking energy: -134.709 Base-Backbone interact. energy: -0.772 local terms energy: -131.073164 where: bonds (distance) C4'-P energy: -27.122 bonds (distance) P-C4' energy: -19.510 flat angles C4'-P-C4' energy: -27.030 flat angles P-C4'-P energy: -16.097 tors. eta vs tors. theta energy: -41.314 Dist. restrs. and SS energy: 1.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -620.706334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.706334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.908010 (E_RNA) where: Base-Base interactions energy: -451.187 where: short stacking energy: -175.304 Base-Backbone interact. energy: -0.042 local terms energy: -170.652673 where: bonds (distance) C4'-P energy: -30.425 bonds (distance) P-C4' energy: -28.364 flat angles C4'-P-C4' energy: -35.751 flat angles P-C4'-P energy: -25.053 tors. eta vs tors. theta energy: -51.060 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.973 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -596.281675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.281675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.356585 (E_RNA) where: Base-Base interactions energy: -439.331 where: short stacking energy: -165.789 Base-Backbone interact. energy: -0.001 local terms energy: -157.024873 where: bonds (distance) C4'-P energy: -28.721 bonds (distance) P-C4' energy: -24.465 flat angles C4'-P-C4' energy: -31.489 flat angles P-C4'-P energy: -22.842 tors. eta vs tors. theta energy: -49.508 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -605.410220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.410220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.876788 (E_RNA) where: Base-Base interactions energy: -438.384 where: short stacking energy: -172.107 Base-Backbone interact. energy: -0.001 local terms energy: -167.492486 where: bonds (distance) C4'-P energy: -28.256 bonds (distance) P-C4' energy: -24.440 flat angles C4'-P-C4' energy: -34.849 flat angles P-C4'-P energy: -27.882 tors. eta vs tors. theta energy: -52.066 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -584.144575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.144575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.410793 (E_RNA) where: Base-Base interactions energy: -432.604 where: short stacking energy: -168.906 Base-Backbone interact. energy: -0.001 local terms energy: -151.805435 where: bonds (distance) C4'-P energy: -24.346 bonds (distance) P-C4' energy: -22.795 flat angles C4'-P-C4' energy: -31.482 flat angles P-C4'-P energy: -23.609 tors. eta vs tors. theta energy: -49.573 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: 5, replica: 10 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -585.440670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.440670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.919117 (E_RNA) where: Base-Base interactions energy: -433.898 where: short stacking energy: -163.846 Base-Backbone interact. energy: -0.002 local terms energy: -152.019455 where: bonds (distance) C4'-P energy: -26.870 bonds (distance) P-C4' energy: -25.786 flat angles C4'-P-C4' energy: -31.259 flat angles P-C4'-P energy: -19.166 tors. eta vs tors. theta energy: -48.939 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -566.846733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.846733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.588305 (E_RNA) where: Base-Base interactions energy: -411.434 where: short stacking energy: -159.194 Base-Backbone interact. energy: -0.390 local terms energy: -156.218028 where: bonds (distance) C4'-P energy: -26.997 bonds (distance) P-C4' energy: -24.728 flat angles C4'-P-C4' energy: -30.661 flat angles P-C4'-P energy: -22.156 tors. eta vs tors. theta energy: -51.675 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.453 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -552.058822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.058822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.634649 (E_RNA) where: Base-Base interactions energy: -411.303 where: short stacking energy: -154.412 Base-Backbone interact. energy: -1.159 local terms energy: -140.664127 where: bonds (distance) C4'-P energy: -29.688 bonds (distance) P-C4' energy: -23.625 flat angles C4'-P-C4' energy: -22.958 flat angles P-C4'-P energy: -17.944 tors. eta vs tors. theta energy: -46.449 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.492 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -556.905422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.905422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.130751 (E_RNA) where: Base-Base interactions energy: -417.789 where: short stacking energy: -160.047 Base-Backbone interact. energy: -0.204 local terms energy: -140.137361 where: bonds (distance) C4'-P energy: -21.924 bonds (distance) P-C4' energy: -23.098 flat angles C4'-P-C4' energy: -28.598 flat angles P-C4'-P energy: -19.213 tors. eta vs tors. theta energy: -47.303 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: 9, replica: 2 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -501.099756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.099756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.438074 (E_RNA) where: Base-Base interactions energy: -379.806 where: short stacking energy: -144.255 Base-Backbone interact. energy: -0.307 local terms energy: -121.324901 where: bonds (distance) C4'-P energy: -18.366 bonds (distance) P-C4' energy: -26.149 flat angles C4'-P-C4' energy: -24.267 flat angles P-C4'-P energy: -13.340 tors. eta vs tors. theta energy: -39.202 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: 8 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -513.097881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.097881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.736288 (E_RNA) where: Base-Base interactions energy: -392.548 where: short stacking energy: -145.121 Base-Backbone interact. energy: -0.376 local terms energy: -121.633025 where: bonds (distance) C4'-P energy: -23.510 bonds (distance) P-C4' energy: -25.902 flat angles C4'-P-C4' energy: -21.953 flat angles P-C4'-P energy: -12.199 tors. eta vs tors. theta energy: -38.069 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.821 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -612.057807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.057807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.385129 (E_RNA) where: Base-Base interactions energy: -441.051 where: short stacking energy: -164.261 Base-Backbone interact. energy: -0.239 local terms energy: -171.279639 where: bonds (distance) C4'-P energy: -28.074 bonds (distance) P-C4' energy: -29.542 flat angles C4'-P-C4' energy: -35.074 flat angles P-C4'-P energy: -26.504 tors. eta vs tors. theta energy: -52.086 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -612.294371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.294371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.538912 (E_RNA) where: Base-Base interactions energy: -440.978 where: short stacking energy: -170.088 Base-Backbone interact. energy: -0.041 local terms energy: -171.519934 where: bonds (distance) C4'-P energy: -28.147 bonds (distance) P-C4' energy: -32.641 flat angles C4'-P-C4' energy: -34.561 flat angles P-C4'-P energy: -24.973 tors. eta vs tors. theta energy: -51.199 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -598.186084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.186084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.374113 (E_RNA) where: Base-Base interactions energy: -440.583 where: short stacking energy: -170.590 Base-Backbone interact. energy: -0.001 local terms energy: -157.790158 where: bonds (distance) C4'-P energy: -26.413 bonds (distance) P-C4' energy: -29.250 flat angles C4'-P-C4' energy: -32.594 flat angles P-C4'-P energy: -18.256 tors. eta vs tors. theta energy: -51.277 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -590.148100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.148100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.470787 (E_RNA) where: Base-Base interactions energy: -434.214 where: short stacking energy: -167.109 Base-Backbone interact. energy: -0.002 local terms energy: -156.254869 where: bonds (distance) C4'-P energy: -24.315 bonds (distance) P-C4' energy: -21.302 flat angles C4'-P-C4' energy: -32.558 flat angles P-C4'-P energy: -27.208 tors. eta vs tors. theta energy: -50.873 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -578.330130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.330130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.502488 (E_RNA) where: Base-Base interactions energy: -429.649 where: short stacking energy: -161.392 Base-Backbone interact. energy: -0.001 local terms energy: -148.853065 where: bonds (distance) C4'-P energy: -27.443 bonds (distance) P-C4' energy: -25.799 flat angles C4'-P-C4' energy: -26.532 flat angles P-C4'-P energy: -24.511 tors. eta vs tors. theta energy: -44.568 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -573.584485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.584485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.811280 (E_RNA) where: Base-Base interactions energy: -421.199 where: short stacking energy: -159.216 Base-Backbone interact. energy: -0.004 local terms energy: -153.332251 where: bonds (distance) C4'-P energy: -22.103 bonds (distance) P-C4' energy: -28.456 flat angles C4'-P-C4' energy: -31.518 flat angles P-C4'-P energy: -22.869 tors. eta vs tors. theta energy: -48.385 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.723 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -540.202587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.202587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.039743 (E_RNA) where: Base-Base interactions energy: -399.271 where: short stacking energy: -148.816 Base-Backbone interact. energy: -0.865 local terms energy: -140.903247 where: bonds (distance) C4'-P energy: -22.866 bonds (distance) P-C4' energy: -25.559 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -16.988 tors. eta vs tors. theta energy: -43.917 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -564.168083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.168083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.414609 (E_RNA) where: Base-Base interactions energy: -420.269 where: short stacking energy: -157.264 Base-Backbone interact. energy: -0.003 local terms energy: -144.142961 where: bonds (distance) C4'-P energy: -13.065 bonds (distance) P-C4' energy: -29.219 flat angles C4'-P-C4' energy: -30.185 flat angles P-C4'-P energy: -22.448 tors. eta vs tors. theta energy: -49.226 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -497.006359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.006359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.430374 (E_RNA) where: Base-Base interactions energy: -382.088 where: short stacking energy: -138.415 Base-Backbone interact. energy: 1.372 local terms energy: -116.714829 where: bonds (distance) C4'-P energy: -16.754 bonds (distance) P-C4' energy: -17.804 flat angles C4'-P-C4' energy: -24.334 flat angles P-C4'-P energy: -19.387 tors. eta vs tors. theta energy: -38.437 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: 8 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -481.550094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.550094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.407257 (E_RNA) where: Base-Base interactions energy: -363.846 where: short stacking energy: -137.418 Base-Backbone interact. energy: 0.512 local terms energy: -124.582723 where: bonds (distance) C4'-P energy: -21.963 bonds (distance) P-C4' energy: -18.801 flat angles C4'-P-C4' energy: -28.119 flat angles P-C4'-P energy: -19.138 tors. eta vs tors. theta energy: -36.562 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.509 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -611.793621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.793621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.063973 (E_RNA) where: Base-Base interactions energy: -444.857 where: short stacking energy: -173.129 Base-Backbone interact. energy: -0.127 local terms energy: -167.080239 where: bonds (distance) C4'-P energy: -26.600 bonds (distance) P-C4' energy: -32.693 flat angles C4'-P-C4' energy: -31.062 flat angles P-C4'-P energy: -24.414 tors. eta vs tors. theta energy: -52.312 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -609.223710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.223710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.319811 (E_RNA) where: Base-Base interactions energy: -438.914 where: short stacking energy: -169.555 Base-Backbone interact. energy: -0.006 local terms energy: -170.400524 where: bonds (distance) C4'-P energy: -28.262 bonds (distance) P-C4' energy: -30.787 flat angles C4'-P-C4' energy: -33.686 flat angles P-C4'-P energy: -26.388 tors. eta vs tors. theta energy: -51.278 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: 3, replica: 10 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -596.344151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.344151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.488765 (E_RNA) where: Base-Base interactions energy: -432.086 where: short stacking energy: -168.725 Base-Backbone interact. energy: -0.002 local terms energy: -164.400310 where: bonds (distance) C4'-P energy: -24.737 bonds (distance) P-C4' energy: -26.310 flat angles C4'-P-C4' energy: -35.843 flat angles P-C4'-P energy: -25.371 tors. eta vs tors. theta energy: -52.138 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: 5 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -592.832459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.832459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.138368 (E_RNA) where: Base-Base interactions energy: -436.817 where: short stacking energy: -166.499 Base-Backbone interact. energy: -0.002 local terms energy: -156.319943 where: bonds (distance) C4'-P energy: -26.578 bonds (distance) P-C4' energy: -26.757 flat angles C4'-P-C4' energy: -27.851 flat angles P-C4'-P energy: -26.914 tors. eta vs tors. theta energy: -48.220 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -575.286022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.286022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.760429 (E_RNA) where: Base-Base interactions energy: -421.206 where: short stacking energy: -162.169 Base-Backbone interact. energy: -0.000 local terms energy: -154.553845 where: bonds (distance) C4'-P energy: -25.340 bonds (distance) P-C4' energy: -31.753 flat angles C4'-P-C4' energy: -30.826 flat angles P-C4'-P energy: -19.190 tors. eta vs tors. theta energy: -47.445 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: 7 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -577.320915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.320915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.463581 (E_RNA) where: Base-Base interactions energy: -421.810 where: short stacking energy: -160.108 Base-Backbone interact. energy: -0.002 local terms energy: -155.651466 where: bonds (distance) C4'-P energy: -23.353 bonds (distance) P-C4' energy: -26.496 flat angles C4'-P-C4' energy: -34.051 flat angles P-C4'-P energy: -23.113 tors. eta vs tors. theta energy: -48.638 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -572.277737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.277737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.633182 (E_RNA) where: Base-Base interactions energy: -417.179 where: short stacking energy: -160.120 Base-Backbone interact. energy: -0.000 local terms energy: -155.454291 where: bonds (distance) C4'-P energy: -29.084 bonds (distance) P-C4' energy: -21.825 flat angles C4'-P-C4' energy: -30.841 flat angles P-C4'-P energy: -23.111 tors. eta vs tors. theta energy: -50.593 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: 8, replica: 4 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -544.047968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.047968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.088810 (E_RNA) where: Base-Base interactions energy: -401.897 where: short stacking energy: -145.641 Base-Backbone interact. energy: -0.381 local terms energy: -141.811092 where: bonds (distance) C4'-P energy: -25.688 bonds (distance) P-C4' energy: -20.798 flat angles C4'-P-C4' energy: -30.614 flat angles P-C4'-P energy: -20.487 tors. eta vs tors. theta energy: -44.224 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -508.941796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.941796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.169724 (E_RNA) where: Base-Base interactions energy: -388.539 where: short stacking energy: -141.930 Base-Backbone interact. energy: -0.009 local terms energy: -121.621452 where: bonds (distance) C4'-P energy: -19.777 bonds (distance) P-C4' energy: -18.700 flat angles C4'-P-C4' energy: -24.673 flat angles P-C4'-P energy: -17.849 tors. eta vs tors. theta energy: -40.623 Dist. restrs. and SS energy: 1.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -493.926810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.926810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.324576 (E_RNA) where: Base-Base interactions energy: -378.503 where: short stacking energy: -139.659 Base-Backbone interact. energy: -0.067 local terms energy: -116.754609 where: bonds (distance) C4'-P energy: -21.634 bonds (distance) P-C4' energy: -20.985 flat angles C4'-P-C4' energy: -24.575 flat angles P-C4'-P energy: -11.845 tors. eta vs tors. theta energy: -37.716 Dist. restrs. and SS energy: 1.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -615.471177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.471177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.547716 (E_RNA) where: Base-Base interactions energy: -441.512 where: short stacking energy: -170.720 Base-Backbone interact. energy: -0.001 local terms energy: -174.034112 where: bonds (distance) C4'-P energy: -29.734 bonds (distance) P-C4' energy: -30.554 flat angles C4'-P-C4' energy: -34.122 flat angles P-C4'-P energy: -28.025 tors. eta vs tors. theta energy: -51.600 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: 10 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -600.681243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.681243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.893035 (E_RNA) where: Base-Base interactions energy: -446.545 where: short stacking energy: -170.646 Base-Backbone interact. energy: -0.001 local terms energy: -154.346738 where: bonds (distance) C4'-P energy: -26.172 bonds (distance) P-C4' energy: -24.251 flat angles C4'-P-C4' energy: -31.011 flat angles P-C4'-P energy: -23.525 tors. eta vs tors. theta energy: -49.388 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: 9 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -600.245498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.245498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.513058 (E_RNA) where: Base-Base interactions energy: -442.868 where: short stacking energy: -169.321 Base-Backbone interact. energy: -0.003 local terms energy: -157.642584 where: bonds (distance) C4'-P energy: -24.966 bonds (distance) P-C4' energy: -30.156 flat angles C4'-P-C4' energy: -29.700 flat angles P-C4'-P energy: -21.692 tors. eta vs tors. theta energy: -51.128 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: 6 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -590.921052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.921052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.261976 (E_RNA) where: Base-Base interactions energy: -436.531 where: short stacking energy: -170.573 Base-Backbone interact. energy: -0.000 local terms energy: -154.730322 where: bonds (distance) C4'-P energy: -21.386 bonds (distance) P-C4' energy: -28.363 flat angles C4'-P-C4' energy: -33.701 flat angles P-C4'-P energy: -19.107 tors. eta vs tors. theta energy: -52.173 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -600.890681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.890681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.016326 (E_RNA) where: Base-Base interactions energy: -442.737 where: short stacking energy: -169.330 Base-Backbone interact. energy: -0.001 local terms energy: -158.278224 where: bonds (distance) C4'-P energy: -23.884 bonds (distance) P-C4' energy: -26.255 flat angles C4'-P-C4' energy: -35.667 flat angles P-C4'-P energy: -24.403 tors. eta vs tors. theta energy: -48.070 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: 3 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -577.480908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.480908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.504836 (E_RNA) where: Base-Base interactions energy: -429.634 where: short stacking energy: -161.445 Base-Backbone interact. energy: -0.002 local terms energy: -147.868535 where: bonds (distance) C4'-P energy: -24.304 bonds (distance) P-C4' energy: -20.748 flat angles C4'-P-C4' energy: -30.660 flat angles P-C4'-P energy: -21.538 tors. eta vs tors. theta energy: -50.619 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: 7, replica: 7 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -567.005528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.005528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.629057 (E_RNA) where: Base-Base interactions energy: -421.164 where: short stacking energy: -159.253 Base-Backbone interact. energy: -0.001 local terms energy: -147.156536 where: bonds (distance) C4'-P energy: -18.922 bonds (distance) P-C4' energy: -28.070 flat angles C4'-P-C4' energy: -27.563 flat angles P-C4'-P energy: -24.403 tors. eta vs tors. theta energy: -48.198 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.693 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -547.550484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.550484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.839085 (E_RNA) where: Base-Base interactions energy: -408.908 where: short stacking energy: -150.935 Base-Backbone interact. energy: -0.114 local terms energy: -139.442145 where: bonds (distance) C4'-P energy: -19.280 bonds (distance) P-C4' energy: -24.610 flat angles C4'-P-C4' energy: -29.744 flat angles P-C4'-P energy: -22.426 tors. eta vs tors. theta energy: -43.382 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.625 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -524.704630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.704630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.179115 (E_RNA) where: Base-Base interactions energy: -390.055 where: short stacking energy: -141.512 Base-Backbone interact. energy: -0.062 local terms energy: -135.953474 where: bonds (distance) C4'-P energy: -19.585 bonds (distance) P-C4' energy: -28.604 flat angles C4'-P-C4' energy: -28.138 flat angles P-C4'-P energy: -19.469 tors. eta vs tors. theta energy: -40.156 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.892 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -493.306113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.306113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.395270 (E_RNA) where: Base-Base interactions energy: -376.924 where: short stacking energy: -137.842 Base-Backbone interact. energy: 1.214 local terms energy: -118.685335 where: bonds (distance) C4'-P energy: -18.515 bonds (distance) P-C4' energy: -24.132 flat angles C4'-P-C4' energy: -30.032 flat angles P-C4'-P energy: -6.366 tors. eta vs tors. theta energy: -39.640 Dist. restrs. and SS energy: 1.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -612.561534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.561534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.859648 (E_RNA) where: Base-Base interactions energy: -446.663 where: short stacking energy: -174.577 Base-Backbone interact. energy: -0.002 local terms energy: -166.194662 where: bonds (distance) C4'-P energy: -30.205 bonds (distance) P-C4' energy: -26.190 flat angles C4'-P-C4' energy: -36.027 flat angles P-C4'-P energy: -24.815 tors. eta vs tors. theta energy: -48.958 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -599.438569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.438569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.536661 (E_RNA) where: Base-Base interactions energy: -441.253 where: short stacking energy: -171.503 Base-Backbone interact. energy: -0.001 local terms energy: -158.283140 where: bonds (distance) C4'-P energy: -28.744 bonds (distance) P-C4' energy: -26.895 flat angles C4'-P-C4' energy: -31.089 flat angles P-C4'-P energy: -23.270 tors. eta vs tors. theta energy: -48.285 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: 6 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -591.790001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.790001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.043616 (E_RNA) where: Base-Base interactions energy: -441.668 where: short stacking energy: -172.703 Base-Backbone interact. energy: -0.005 local terms energy: -150.370828 where: bonds (distance) C4'-P energy: -22.728 bonds (distance) P-C4' energy: -22.835 flat angles C4'-P-C4' energy: -31.515 flat angles P-C4'-P energy: -22.436 tors. eta vs tors. theta energy: -50.856 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: 9 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -590.033081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.033081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.131660 (E_RNA) where: Base-Base interactions energy: -432.660 where: short stacking energy: -167.983 Base-Backbone interact. energy: -0.007 local terms energy: -157.465166 where: bonds (distance) C4'-P energy: -22.580 bonds (distance) P-C4' energy: -27.672 flat angles C4'-P-C4' energy: -32.257 flat angles P-C4'-P energy: -24.040 tors. eta vs tors. theta energy: -50.916 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -578.153313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.153313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.420308 (E_RNA) where: Base-Base interactions energy: -424.521 where: short stacking energy: -161.953 Base-Backbone interact. energy: -0.241 local terms energy: -153.658041 where: bonds (distance) C4'-P energy: -23.006 bonds (distance) P-C4' energy: -28.750 flat angles C4'-P-C4' energy: -28.216 flat angles P-C4'-P energy: -24.695 tors. eta vs tors. theta energy: -48.992 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: 5 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -581.546634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.546634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.011462 (E_RNA) where: Base-Base interactions energy: -428.090 where: short stacking energy: -161.608 Base-Backbone interact. energy: -0.005 local terms energy: -153.916988 where: bonds (distance) C4'-P energy: -26.345 bonds (distance) P-C4' energy: -25.156 flat angles C4'-P-C4' energy: -33.879 flat angles P-C4'-P energy: -20.640 tors. eta vs tors. theta energy: -47.896 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -549.693103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.693103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.827327 (E_RNA) where: Base-Base interactions energy: -407.955 where: short stacking energy: -157.862 Base-Backbone interact. energy: -0.804 local terms energy: -143.291500 where: bonds (distance) C4'-P energy: -20.948 bonds (distance) P-C4' energy: -26.870 flat angles C4'-P-C4' energy: -30.390 flat angles P-C4'-P energy: -19.575 tors. eta vs tors. theta energy: -45.508 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.224 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -559.447009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.447009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.058840 (E_RNA) where: Base-Base interactions energy: -415.733 where: short stacking energy: -161.212 Base-Backbone interact. energy: -0.284 local terms energy: -144.042108 where: bonds (distance) C4'-P energy: -20.101 bonds (distance) P-C4' energy: -23.282 flat angles C4'-P-C4' energy: -31.222 flat angles P-C4'-P energy: -21.804 tors. eta vs tors. theta energy: -47.633 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: 9, replica: 2 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -509.072301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.072301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.658001 (E_RNA) where: Base-Base interactions energy: -385.336 where: short stacking energy: -141.148 Base-Backbone interact. energy: -0.084 local terms energy: -124.237686 where: bonds (distance) C4'-P energy: -16.410 bonds (distance) P-C4' energy: -21.707 flat angles C4'-P-C4' energy: -24.984 flat angles P-C4'-P energy: -19.846 tors. eta vs tors. theta energy: -41.290 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -539.566580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.566580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.250293 (E_RNA) where: Base-Base interactions energy: -389.945 where: short stacking energy: -148.311 Base-Backbone interact. energy: -0.291 local terms energy: -150.014026 where: bonds (distance) C4'-P energy: -28.465 bonds (distance) P-C4' energy: -24.902 flat angles C4'-P-C4' energy: -26.685 flat angles P-C4'-P energy: -25.664 tors. eta vs tors. theta energy: -44.297 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: 151 Temperature: 0.900000 Total energy: -609.840620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.840620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.132704 (E_RNA) where: Base-Base interactions energy: -451.757 where: short stacking energy: -175.362 Base-Backbone interact. energy: -0.002 local terms energy: -158.373451 where: bonds (distance) C4'-P energy: -25.642 bonds (distance) P-C4' energy: -29.054 flat angles C4'-P-C4' energy: -32.694 flat angles P-C4'-P energy: -23.002 tors. eta vs tors. theta energy: -47.982 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: 151 Temperature: 0.950000 Total energy: -597.545161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.545161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.737339 (E_RNA) where: Base-Base interactions energy: -442.427 where: short stacking energy: -173.580 Base-Backbone interact. energy: -0.002 local terms energy: -155.308457 where: bonds (distance) C4'-P energy: -21.808 bonds (distance) P-C4' energy: -29.255 flat angles C4'-P-C4' energy: -34.167 flat angles P-C4'-P energy: -20.459 tors. eta vs tors. theta energy: -49.620 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: 6 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -594.050643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.050643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.184465 (E_RNA) where: Base-Base interactions energy: -430.555 where: short stacking energy: -163.612 Base-Backbone interact. energy: -0.004 local terms energy: -164.063379 where: bonds (distance) C4'-P energy: -27.368 bonds (distance) P-C4' energy: -30.634 flat angles C4'-P-C4' energy: -31.384 flat angles P-C4'-P energy: -24.273 tors. eta vs tors. theta energy: -50.403 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.438 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -590.897859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.897859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.448736 (E_RNA) where: Base-Base interactions energy: -429.373 where: short stacking energy: -167.902 Base-Backbone interact. energy: -0.001 local terms energy: -163.367394 where: bonds (distance) C4'-P energy: -28.180 bonds (distance) P-C4' energy: -30.145 flat angles C4'-P-C4' energy: -33.539 flat angles P-C4'-P energy: -22.001 tors. eta vs tors. theta energy: -49.502 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.293 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -590.629014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.629014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.704977 (E_RNA) where: Base-Base interactions energy: -428.514 where: short stacking energy: -165.122 Base-Backbone interact. energy: -0.003 local terms energy: -162.187604 where: bonds (distance) C4'-P energy: -30.229 bonds (distance) P-C4' energy: -23.012 flat angles C4'-P-C4' energy: -31.911 flat angles P-C4'-P energy: -26.555 tors. eta vs tors. theta energy: -50.480 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: 6, replica: 5 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -581.040185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.040185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.788595 (E_RNA) where: Base-Base interactions energy: -429.742 where: short stacking energy: -167.537 Base-Backbone interact. energy: -0.001 local terms energy: -152.045003 where: bonds (distance) C4'-P energy: -25.784 bonds (distance) P-C4' energy: -25.679 flat angles C4'-P-C4' energy: -27.798 flat angles P-C4'-P energy: -24.182 tors. eta vs tors. theta energy: -48.601 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: 4 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -538.029202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.029202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.291845 (E_RNA) where: Base-Base interactions energy: -412.919 where: short stacking energy: -155.232 Base-Backbone interact. energy: -0.229 local terms energy: -126.254236 where: bonds (distance) C4'-P energy: -11.277 bonds (distance) P-C4' energy: -21.413 flat angles C4'-P-C4' energy: -28.871 flat angles P-C4'-P energy: -21.585 tors. eta vs tors. theta energy: -43.108 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.111 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -551.334983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.334983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.568147 (E_RNA) where: Base-Base interactions energy: -411.204 where: short stacking energy: -150.716 Base-Backbone interact. energy: -0.001 local terms energy: -140.363157 where: bonds (distance) C4'-P energy: -17.467 bonds (distance) P-C4' energy: -22.464 flat angles C4'-P-C4' energy: -30.625 flat angles P-C4'-P energy: -22.735 tors. eta vs tors. theta energy: -47.072 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -512.878244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.878244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.250824 (E_RNA) where: Base-Base interactions energy: -387.770 where: short stacking energy: -141.310 Base-Backbone interact. energy: 2.639 local terms energy: -128.119739 where: bonds (distance) C4'-P energy: -26.806 bonds (distance) P-C4' energy: -19.342 flat angles C4'-P-C4' energy: -27.461 flat angles P-C4'-P energy: -14.794 tors. eta vs tors. theta energy: -39.717 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: 151 Temperature: 1.350000 Total energy: -521.577245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.577245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.346517 (E_RNA) where: Base-Base interactions energy: -391.595 where: short stacking energy: -144.135 Base-Backbone interact. energy: -0.190 local terms energy: -130.561729 where: bonds (distance) C4'-P energy: -14.856 bonds (distance) P-C4' energy: -20.185 flat angles C4'-P-C4' energy: -30.311 flat angles P-C4'-P energy: -22.889 tors. eta vs tors. theta energy: -42.322 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -617.088003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.088003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.461517 (E_RNA) where: Base-Base interactions energy: -449.873 where: short stacking energy: -173.397 Base-Backbone interact. energy: -0.239 local terms energy: -167.349566 where: bonds (distance) C4'-P energy: -27.076 bonds (distance) P-C4' energy: -25.762 flat angles C4'-P-C4' energy: -35.481 flat angles P-C4'-P energy: -27.533 tors. eta vs tors. theta energy: -51.498 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -598.290260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.290260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.593386 (E_RNA) where: Base-Base interactions energy: -441.066 where: short stacking energy: -170.539 Base-Backbone interact. energy: -0.001 local terms energy: -157.526331 where: bonds (distance) C4'-P energy: -23.014 bonds (distance) P-C4' energy: -26.619 flat angles C4'-P-C4' energy: -32.530 flat angles P-C4'-P energy: -24.271 tors. eta vs tors. theta energy: -51.092 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: 6 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -592.477253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.477253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.622786 (E_RNA) where: Base-Base interactions energy: -434.181 where: short stacking energy: -164.685 Base-Backbone interact. energy: -0.125 local terms energy: -158.317653 where: bonds (distance) C4'-P energy: -22.668 bonds (distance) P-C4' energy: -32.729 flat angles C4'-P-C4' energy: -31.050 flat angles P-C4'-P energy: -25.548 tors. eta vs tors. theta energy: -46.323 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -581.291259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.291259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.342612 (E_RNA) where: Base-Base interactions energy: -426.538 where: short stacking energy: -161.772 Base-Backbone interact. energy: -0.002 local terms energy: -154.803178 where: bonds (distance) C4'-P energy: -25.344 bonds (distance) P-C4' energy: -27.880 flat angles C4'-P-C4' energy: -32.209 flat angles P-C4'-P energy: -21.436 tors. eta vs tors. theta energy: -47.934 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: 5, replica: 5 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -577.042289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.042289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.140705 (E_RNA) where: Base-Base interactions energy: -426.425 where: short stacking energy: -161.066 Base-Backbone interact. energy: -0.125 local terms energy: -150.590605 where: bonds (distance) C4'-P energy: -22.766 bonds (distance) P-C4' energy: -25.364 flat angles C4'-P-C4' energy: -31.826 flat angles P-C4'-P energy: -20.378 tors. eta vs tors. theta energy: -50.256 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: 9 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -584.618464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.618464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.910701 (E_RNA) where: Base-Base interactions energy: -429.194 where: short stacking energy: -163.736 Base-Backbone interact. energy: -0.002 local terms energy: -155.714929 where: bonds (distance) C4'-P energy: -29.681 bonds (distance) P-C4' energy: -22.668 flat angles C4'-P-C4' energy: -31.051 flat angles P-C4'-P energy: -22.004 tors. eta vs tors. theta energy: -50.311 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -560.171975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.171975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.729353 (E_RNA) where: Base-Base interactions energy: -414.961 where: short stacking energy: -159.989 Base-Backbone interact. energy: -0.008 local terms energy: -145.760705 where: bonds (distance) C4'-P energy: -15.670 bonds (distance) P-C4' energy: -21.754 flat angles C4'-P-C4' energy: -33.618 flat angles P-C4'-P energy: -25.484 tors. eta vs tors. theta energy: -49.235 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -536.226226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.226226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.143920 (E_RNA) where: Base-Base interactions energy: -397.270 where: short stacking energy: -153.534 Base-Backbone interact. energy: -0.978 local terms energy: -141.045268 where: bonds (distance) C4'-P energy: -22.704 bonds (distance) P-C4' energy: -24.238 flat angles C4'-P-C4' energy: -30.268 flat angles P-C4'-P energy: -22.008 tors. eta vs tors. theta energy: -41.827 Dist. restrs. and SS energy: 0.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.149 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -531.893927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.893927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.157773 (E_RNA) where: Base-Base interactions energy: -391.694 where: short stacking energy: -147.459 Base-Backbone interact. energy: 1.126 local terms energy: -141.589235 where: bonds (distance) C4'-P energy: -21.746 bonds (distance) P-C4' energy: -24.005 flat angles C4'-P-C4' energy: -30.275 flat angles P-C4'-P energy: -23.075 tors. eta vs tors. theta energy: -42.489 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -492.984027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.984027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.614355 (E_RNA) where: Base-Base interactions energy: -366.137 where: short stacking energy: -132.447 Base-Backbone interact. energy: 2.141 local terms energy: -129.617463 where: bonds (distance) C4'-P energy: -16.738 bonds (distance) P-C4' energy: -20.859 flat angles C4'-P-C4' energy: -31.289 flat angles P-C4'-P energy: -22.088 tors. eta vs tors. theta energy: -38.644 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: 1, replica: 1 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -606.332626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.332626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.426734 (E_RNA) where: Base-Base interactions energy: -447.027 where: short stacking energy: -171.693 Base-Backbone interact. energy: -0.124 local terms energy: -159.275664 where: bonds (distance) C4'-P energy: -23.725 bonds (distance) P-C4' energy: -25.604 flat angles C4'-P-C4' energy: -33.484 flat angles P-C4'-P energy: -26.908 tors. eta vs tors. theta energy: -49.554 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -611.310327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.310327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.759457 (E_RNA) where: Base-Base interactions energy: -447.072 where: short stacking energy: -172.601 Base-Backbone interact. energy: -0.001 local terms energy: -164.686664 where: bonds (distance) C4'-P energy: -31.194 bonds (distance) P-C4' energy: -30.258 flat angles C4'-P-C4' energy: -30.766 flat angles P-C4'-P energy: -21.969 tors. eta vs tors. theta energy: -50.499 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -604.569188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.569188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.854159 (E_RNA) where: Base-Base interactions energy: -439.634 where: short stacking energy: -173.233 Base-Backbone interact. energy: -0.001 local terms energy: -165.218992 where: bonds (distance) C4'-P energy: -27.633 bonds (distance) P-C4' energy: -32.109 flat angles C4'-P-C4' energy: -28.775 flat angles P-C4'-P energy: -24.836 tors. eta vs tors. theta energy: -51.866 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: 5 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -582.183022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.183022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.498341 (E_RNA) where: Base-Base interactions energy: -418.612 where: short stacking energy: -158.534 Base-Backbone interact. energy: -0.213 local terms energy: -163.673074 where: bonds (distance) C4'-P energy: -31.702 bonds (distance) P-C4' energy: -24.564 flat angles C4'-P-C4' energy: -30.344 flat angles P-C4'-P energy: -25.497 tors. eta vs tors. theta energy: -51.566 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -570.827960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.827960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.835624 (E_RNA) where: Base-Base interactions energy: -420.037 where: short stacking energy: -159.943 Base-Backbone interact. energy: 0.323 local terms energy: -152.121410 where: bonds (distance) C4'-P energy: -22.368 bonds (distance) P-C4' energy: -29.273 flat angles C4'-P-C4' energy: -31.477 flat angles P-C4'-P energy: -20.097 tors. eta vs tors. theta energy: -48.907 Dist. restrs. and SS energy: 1.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -580.277028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.277028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.900951 (E_RNA) where: Base-Base interactions energy: -420.896 where: short stacking energy: -165.259 Base-Backbone interact. energy: -0.278 local terms energy: -160.336137 where: bonds (distance) C4'-P energy: -27.178 bonds (distance) P-C4' energy: -26.379 flat angles C4'-P-C4' energy: -32.028 flat angles P-C4'-P energy: -25.928 tors. eta vs tors. theta energy: -48.824 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.609 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -562.781175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.781175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.099280 (E_RNA) where: Base-Base interactions energy: -416.692 where: short stacking energy: -158.235 Base-Backbone interact. energy: -0.198 local terms energy: -147.442280 where: bonds (distance) C4'-P energy: -18.578 bonds (distance) P-C4' energy: -29.367 flat angles C4'-P-C4' energy: -28.643 flat angles P-C4'-P energy: -23.149 tors. eta vs tors. theta energy: -47.705 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.233 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -542.638971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.638971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.055200 (E_RNA) where: Base-Base interactions energy: -420.929 where: short stacking energy: -156.269 Base-Backbone interact. energy: -0.004 local terms energy: -122.929668 where: bonds (distance) C4'-P energy: -15.270 bonds (distance) P-C4' energy: -20.742 flat angles C4'-P-C4' energy: -25.627 flat angles P-C4'-P energy: -16.291 tors. eta vs tors. theta energy: -44.999 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.807 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -515.846256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.846256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.330661 (E_RNA) where: Base-Base interactions energy: -377.992 where: short stacking energy: -147.983 Base-Backbone interact. energy: -0.207 local terms energy: -138.131257 where: bonds (distance) C4'-P energy: -21.871 bonds (distance) P-C4' energy: -25.460 flat angles C4'-P-C4' energy: -25.624 flat angles P-C4'-P energy: -21.282 tors. eta vs tors. theta energy: -43.893 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -489.072934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.072934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.905852 (E_RNA) where: Base-Base interactions energy: -366.294 where: short stacking energy: -134.824 Base-Backbone interact. energy: 0.450 local terms energy: -124.062479 where: bonds (distance) C4'-P energy: -24.624 bonds (distance) P-C4' energy: -18.825 flat angles C4'-P-C4' energy: -22.630 flat angles P-C4'-P energy: -18.692 tors. eta vs tors. theta energy: -39.292 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: 1, replica: 6 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -612.680155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.680155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.757515 (E_RNA) where: Base-Base interactions energy: -445.488 where: short stacking energy: -173.926 Base-Backbone interact. energy: -0.001 local terms energy: -167.267888 where: bonds (distance) C4'-P energy: -28.193 bonds (distance) P-C4' energy: -31.681 flat angles C4'-P-C4' energy: -31.994 flat angles P-C4'-P energy: -23.131 tors. eta vs tors. theta energy: -52.269 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: 1 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -606.964825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.964825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.329488 (E_RNA) where: Base-Base interactions energy: -441.114 where: short stacking energy: -171.461 Base-Backbone interact. energy: -0.001 local terms energy: -166.214466 where: bonds (distance) C4'-P energy: -22.442 bonds (distance) P-C4' energy: -34.166 flat angles C4'-P-C4' energy: -33.638 flat angles P-C4'-P energy: -24.750 tors. eta vs tors. theta energy: -51.218 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -608.156926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.156926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.458235 (E_RNA) where: Base-Base interactions energy: -440.959 where: short stacking energy: -170.083 Base-Backbone interact. energy: -0.000 local terms energy: -167.498352 where: bonds (distance) C4'-P energy: -27.306 bonds (distance) P-C4' energy: -30.256 flat angles C4'-P-C4' energy: -35.784 flat angles P-C4'-P energy: -23.760 tors. eta vs tors. theta energy: -50.392 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -583.376522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.376522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.687393 (E_RNA) where: Base-Base interactions energy: -432.053 where: short stacking energy: -167.218 Base-Backbone interact. energy: -0.639 local terms energy: -150.995201 where: bonds (distance) C4'-P energy: -19.607 bonds (distance) P-C4' energy: -28.075 flat angles C4'-P-C4' energy: -27.309 flat angles P-C4'-P energy: -25.380 tors. eta vs tors. theta energy: -50.625 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: 9 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -583.707894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.707894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.922994 (E_RNA) where: Base-Base interactions energy: -437.688 where: short stacking energy: -166.868 Base-Backbone interact. energy: -0.001 local terms energy: -146.234520 where: bonds (distance) C4'-P energy: -16.446 bonds (distance) P-C4' energy: -26.187 flat angles C4'-P-C4' energy: -29.618 flat angles P-C4'-P energy: -23.628 tors. eta vs tors. theta energy: -50.356 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: 3 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -578.807503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.807503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.041097 (E_RNA) where: Base-Base interactions energy: -428.323 where: short stacking energy: -159.588 Base-Backbone interact. energy: 1.289 local terms energy: -152.007901 where: bonds (distance) C4'-P energy: -20.247 bonds (distance) P-C4' energy: -22.492 flat angles C4'-P-C4' energy: -35.535 flat angles P-C4'-P energy: -25.430 tors. eta vs tors. theta energy: -48.303 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -569.235954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.235954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.454932 (E_RNA) where: Base-Base interactions energy: -418.845 where: short stacking energy: -164.038 Base-Backbone interact. energy: -0.029 local terms energy: -150.580206 where: bonds (distance) C4'-P energy: -24.204 bonds (distance) P-C4' energy: -26.245 flat angles C4'-P-C4' energy: -28.920 flat angles P-C4'-P energy: -21.810 tors. eta vs tors. theta energy: -49.401 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: 8, replica: 4 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -538.740649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.740649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.805923 (E_RNA) where: Base-Base interactions energy: -400.730 where: short stacking energy: -156.888 Base-Backbone interact. energy: -0.010 local terms energy: -138.536547 where: bonds (distance) C4'-P energy: -26.687 bonds (distance) P-C4' energy: -25.065 flat angles C4'-P-C4' energy: -28.259 flat angles P-C4'-P energy: -17.975 tors. eta vs tors. theta energy: -40.550 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.471 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -482.483574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.483574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.518713 (E_RNA) where: Base-Base interactions energy: -363.359 where: short stacking energy: -136.077 Base-Backbone interact. energy: -0.111 local terms energy: -120.048931 where: bonds (distance) C4'-P energy: -14.192 bonds (distance) P-C4' energy: -23.650 flat angles C4'-P-C4' energy: -30.361 flat angles P-C4'-P energy: -15.659 tors. eta vs tors. theta energy: -36.187 Dist. restrs. and SS energy: 1.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -555.774660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.774660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.240765 (E_RNA) where: Base-Base interactions energy: -404.460 where: short stacking energy: -152.411 Base-Backbone interact. energy: -0.002 local terms energy: -151.778540 where: bonds (distance) C4'-P energy: -27.552 bonds (distance) P-C4' energy: -26.026 flat angles C4'-P-C4' energy: -29.527 flat angles P-C4'-P energy: -21.240 tors. eta vs tors. theta energy: -47.433 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: 6 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -603.813690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.813690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.028268 (E_RNA) where: Base-Base interactions energy: -437.251 where: short stacking energy: -164.322 Base-Backbone interact. energy: -0.042 local terms energy: -166.735100 where: bonds (distance) C4'-P energy: -33.252 bonds (distance) P-C4' energy: -27.397 flat angles C4'-P-C4' energy: -28.530 flat angles P-C4'-P energy: -26.994 tors. eta vs tors. theta energy: -50.561 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -612.372037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.372037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.523013 (E_RNA) where: Base-Base interactions energy: -454.739 where: short stacking energy: -176.778 Base-Backbone interact. energy: -0.000 local terms energy: -157.783495 where: bonds (distance) C4'-P energy: -23.326 bonds (distance) P-C4' energy: -28.324 flat angles C4'-P-C4' energy: -33.670 flat angles P-C4'-P energy: -21.402 tors. eta vs tors. theta energy: -51.061 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: 1 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -600.977070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.977070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.055528 (E_RNA) where: Base-Base interactions energy: -431.463 where: short stacking energy: -170.021 Base-Backbone interact. energy: -0.333 local terms energy: -169.258987 where: bonds (distance) C4'-P energy: -26.772 bonds (distance) P-C4' energy: -29.976 flat angles C4'-P-C4' energy: -34.183 flat angles P-C4'-P energy: -27.397 tors. eta vs tors. theta energy: -50.931 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -594.972937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.972937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.580526 (E_RNA) where: Base-Base interactions energy: -436.931 where: short stacking energy: -171.336 Base-Backbone interact. energy: -0.007 local terms energy: -158.643087 where: bonds (distance) C4'-P energy: -29.224 bonds (distance) P-C4' energy: -28.889 flat angles C4'-P-C4' energy: -32.355 flat angles P-C4'-P energy: -19.556 tors. eta vs tors. theta energy: -48.619 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -579.044471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.044471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.335283 (E_RNA) where: Base-Base interactions energy: -424.297 where: short stacking energy: -165.985 Base-Backbone interact. energy: -0.001 local terms energy: -155.037482 where: bonds (distance) C4'-P energy: -24.556 bonds (distance) P-C4' energy: -32.737 flat angles C4'-P-C4' energy: -31.128 flat angles P-C4'-P energy: -17.097 tors. eta vs tors. theta energy: -49.520 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: 6, replica: 7 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -564.691480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.691480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.945863 (E_RNA) where: Base-Base interactions energy: -418.658 where: short stacking energy: -159.750 Base-Backbone interact. energy: -0.003 local terms energy: -146.434016 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -23.017 flat angles C4'-P-C4' energy: -29.954 flat angles P-C4'-P energy: -20.732 tors. eta vs tors. theta energy: -49.329 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -577.121175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.121175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.315758 (E_RNA) where: Base-Base interactions energy: -429.048 where: short stacking energy: -161.004 Base-Backbone interact. energy: -0.003 local terms energy: -148.265178 where: bonds (distance) C4'-P energy: -26.105 bonds (distance) P-C4' energy: -22.083 flat angles C4'-P-C4' energy: -27.381 flat angles P-C4'-P energy: -22.971 tors. eta vs tors. theta energy: -49.725 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -552.023101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.023101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.267010 (E_RNA) where: Base-Base interactions energy: -411.815 where: short stacking energy: -159.584 Base-Backbone interact. energy: -0.008 local terms energy: -141.004661 where: bonds (distance) C4'-P energy: -18.466 bonds (distance) P-C4' energy: -20.118 flat angles C4'-P-C4' energy: -29.593 flat angles P-C4'-P energy: -23.764 tors. eta vs tors. theta energy: -49.064 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.561 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -479.474778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.474778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.742349 (E_RNA) where: Base-Base interactions energy: -353.506 where: short stacking energy: -138.873 Base-Backbone interact. energy: 4.165 local terms energy: -134.401636 where: bonds (distance) C4'-P energy: -25.995 bonds (distance) P-C4' energy: -25.286 flat angles C4'-P-C4' energy: -28.615 flat angles P-C4'-P energy: -20.297 tors. eta vs tors. theta energy: -34.208 Dist. restrs. and SS energy: 4.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -550.813722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.813722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.095876 (E_RNA) where: Base-Base interactions energy: -415.500 where: short stacking energy: -155.892 Base-Backbone interact. energy: -0.128 local terms energy: -135.467719 where: bonds (distance) C4'-P energy: -25.400 bonds (distance) P-C4' energy: -14.073 flat angles C4'-P-C4' energy: -26.864 flat angles P-C4'-P energy: -23.708 tors. eta vs tors. theta energy: -45.423 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -603.274499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.274499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.631821 (E_RNA) where: Base-Base interactions energy: -437.998 where: short stacking energy: -170.422 Base-Backbone interact. energy: -0.001 local terms energy: -165.632838 where: bonds (distance) C4'-P energy: -28.525 bonds (distance) P-C4' energy: -30.881 flat angles C4'-P-C4' energy: -33.900 flat angles P-C4'-P energy: -21.294 tors. eta vs tors. theta energy: -51.033 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -611.088359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.088359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.189846 (E_RNA) where: Base-Base interactions energy: -447.367 where: short stacking energy: -173.530 Base-Backbone interact. energy: -0.005 local terms energy: -163.818340 where: bonds (distance) C4'-P energy: -26.129 bonds (distance) P-C4' energy: -28.255 flat angles C4'-P-C4' energy: -34.295 flat angles P-C4'-P energy: -25.451 tors. eta vs tors. theta energy: -49.688 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: 9 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -603.607987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.607987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.854818 (E_RNA) where: Base-Base interactions energy: -439.225 where: short stacking energy: -170.786 Base-Backbone interact. energy: -0.003 local terms energy: -165.024967 where: bonds (distance) C4'-P energy: -31.100 bonds (distance) P-C4' energy: -31.100 flat angles C4'-P-C4' energy: -28.961 flat angles P-C4'-P energy: -23.475 tors. eta vs tors. theta energy: -50.389 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.399 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -593.401359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.401359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.662566 (E_RNA) where: Base-Base interactions energy: -435.559 where: short stacking energy: -171.329 Base-Backbone interact. energy: -0.010 local terms energy: -158.093331 where: bonds (distance) C4'-P energy: -26.598 bonds (distance) P-C4' energy: -24.879 flat angles C4'-P-C4' energy: -33.785 flat angles P-C4'-P energy: -22.773 tors. eta vs tors. theta energy: -50.057 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -582.096634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.096634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.538519 (E_RNA) where: Base-Base interactions energy: -433.358 where: short stacking energy: -170.711 Base-Backbone interact. energy: -0.052 local terms energy: -149.128843 where: bonds (distance) C4'-P energy: -26.850 bonds (distance) P-C4' energy: -26.300 flat angles C4'-P-C4' energy: -30.341 flat angles P-C4'-P energy: -17.682 tors. eta vs tors. theta energy: -47.956 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -587.285727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.285727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.689862 (E_RNA) where: Base-Base interactions energy: -434.149 where: short stacking energy: -169.114 Base-Backbone interact. energy: -0.042 local terms energy: -153.498275 where: bonds (distance) C4'-P energy: -18.311 bonds (distance) P-C4' energy: -25.988 flat angles C4'-P-C4' energy: -31.313 flat angles P-C4'-P energy: -26.629 tors. eta vs tors. theta energy: -51.258 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: 7, replica: 3 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -572.627334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.627334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.765021 (E_RNA) where: Base-Base interactions energy: -428.925 where: short stacking energy: -161.065 Base-Backbone interact. energy: -0.012 local terms energy: -143.828544 where: bonds (distance) C4'-P energy: -31.409 bonds (distance) P-C4' energy: -24.614 flat angles C4'-P-C4' energy: -25.101 flat angles P-C4'-P energy: -11.458 tors. eta vs tors. theta energy: -51.247 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: 8, replica: 4 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -560.996314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.996314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.333305 (E_RNA) where: Base-Base interactions energy: -425.678 where: short stacking energy: -166.289 Base-Backbone interact. energy: -0.005 local terms energy: -135.650662 where: bonds (distance) C4'-P energy: -22.484 bonds (distance) P-C4' energy: -22.284 flat angles C4'-P-C4' energy: -26.767 flat angles P-C4'-P energy: -18.769 tors. eta vs tors. theta energy: -45.347 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -562.083974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.083974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.465157 (E_RNA) where: Base-Base interactions energy: -409.260 where: short stacking energy: -158.877 Base-Backbone interact. energy: -0.259 local terms energy: -153.372240 where: bonds (distance) C4'-P energy: -32.449 bonds (distance) P-C4' energy: -24.324 flat angles C4'-P-C4' energy: -29.668 flat angles P-C4'-P energy: -18.550 tors. eta vs tors. theta energy: -48.382 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.426 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -477.783389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.783389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.139867 (E_RNA) where: Base-Base interactions energy: -356.933 where: short stacking energy: -133.427 Base-Backbone interact. energy: 3.214 local terms energy: -126.420814 where: bonds (distance) C4'-P energy: -22.624 bonds (distance) P-C4' energy: -25.256 flat angles C4'-P-C4' energy: -25.207 flat angles P-C4'-P energy: -15.786 tors. eta vs tors. theta energy: -37.549 Dist. restrs. and SS energy: 2.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -602.739568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.739568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.902547 (E_RNA) where: Base-Base interactions energy: -439.849 where: short stacking energy: -170.067 Base-Backbone interact. energy: -0.007 local terms energy: -163.046195 where: bonds (distance) C4'-P energy: -24.302 bonds (distance) P-C4' energy: -28.593 flat angles C4'-P-C4' energy: -34.652 flat angles P-C4'-P energy: -26.785 tors. eta vs tors. theta energy: -48.714 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: 157 Temperature: 0.950000 Total energy: -603.112813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.112813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.341361 (E_RNA) where: Base-Base interactions energy: -436.102 where: short stacking energy: -168.321 Base-Backbone interact. energy: -0.291 local terms energy: -166.948486 where: bonds (distance) C4'-P energy: -26.701 bonds (distance) P-C4' energy: -34.298 flat angles C4'-P-C4' energy: -32.057 flat angles P-C4'-P energy: -23.901 tors. eta vs tors. theta energy: -49.992 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: 9 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -605.004480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.004480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.202217 (E_RNA) where: Base-Base interactions energy: -448.569 where: short stacking energy: -174.464 Base-Backbone interact. energy: -0.134 local terms energy: -156.499205 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -29.050 flat angles C4'-P-C4' energy: -32.015 flat angles P-C4'-P energy: -20.894 tors. eta vs tors. theta energy: -49.169 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -595.626704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.626704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.784379 (E_RNA) where: Base-Base interactions energy: -438.773 where: short stacking energy: -168.200 Base-Backbone interact. energy: -0.000 local terms energy: -157.010633 where: bonds (distance) C4'-P energy: -22.335 bonds (distance) P-C4' energy: -29.297 flat angles C4'-P-C4' energy: -31.153 flat angles P-C4'-P energy: -22.705 tors. eta vs tors. theta energy: -51.521 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -580.035377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.035377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.233039 (E_RNA) where: Base-Base interactions energy: -433.739 where: short stacking energy: -162.178 Base-Backbone interact. energy: -0.018 local terms energy: -146.475899 where: bonds (distance) C4'-P energy: -19.242 bonds (distance) P-C4' energy: -26.116 flat angles C4'-P-C4' energy: -25.624 flat angles P-C4'-P energy: -24.948 tors. eta vs tors. theta energy: -50.546 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: 3 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -579.353213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.353213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.607989 (E_RNA) where: Base-Base interactions energy: -422.652 where: short stacking energy: -165.406 Base-Backbone interact. energy: -0.001 local terms energy: -156.955020 where: bonds (distance) C4'-P energy: -25.473 bonds (distance) P-C4' energy: -23.629 flat angles C4'-P-C4' energy: -35.933 flat angles P-C4'-P energy: -19.304 tors. eta vs tors. theta energy: -52.615 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: 5 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -572.057303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.057303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.516551 (E_RNA) where: Base-Base interactions energy: -420.817 where: short stacking energy: -163.012 Base-Backbone interact. energy: -0.002 local terms energy: -151.697793 where: bonds (distance) C4'-P energy: -27.707 bonds (distance) P-C4' energy: -21.158 flat angles C4'-P-C4' energy: -32.585 flat angles P-C4'-P energy: -20.319 tors. eta vs tors. theta energy: -49.928 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: 8, replica: 4 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -555.708584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.708584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.240238 (E_RNA) where: Base-Base interactions energy: -409.493 where: short stacking energy: -160.325 Base-Backbone interact. energy: -0.244 local terms energy: -146.503593 where: bonds (distance) C4'-P energy: -24.749 bonds (distance) P-C4' energy: -26.495 flat angles C4'-P-C4' energy: -29.605 flat angles P-C4'-P energy: -17.316 tors. eta vs tors. theta energy: -48.339 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -545.150543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.150543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.487807 (E_RNA) where: Base-Base interactions energy: -416.563 where: short stacking energy: -159.786 Base-Backbone interact. energy: 0.058 local terms energy: -128.983019 where: bonds (distance) C4'-P energy: -20.700 bonds (distance) P-C4' energy: -24.895 flat angles C4'-P-C4' energy: -26.196 flat angles P-C4'-P energy: -9.322 tors. eta vs tors. theta energy: -47.869 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: 10, replica: 2 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -475.461448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.461448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.874550 (E_RNA) where: Base-Base interactions energy: -346.044 where: short stacking energy: -129.533 Base-Backbone interact. energy: -1.216 local terms energy: -131.613740 where: bonds (distance) C4'-P energy: -26.458 bonds (distance) P-C4' energy: -25.339 flat angles C4'-P-C4' energy: -27.840 flat angles P-C4'-P energy: -15.281 tors. eta vs tors. theta energy: -36.696 Dist. restrs. and SS energy: 3.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -607.553316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.553316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.642998 (E_RNA) where: Base-Base interactions energy: -442.794 where: short stacking energy: -172.136 Base-Backbone interact. energy: -0.005 local terms energy: -164.844487 where: bonds (distance) C4'-P energy: -32.421 bonds (distance) P-C4' energy: -23.734 flat angles C4'-P-C4' energy: -33.840 flat angles P-C4'-P energy: -23.977 tors. eta vs tors. theta energy: -50.872 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: 6 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -597.519914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.519914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.133246 (E_RNA) where: Base-Base interactions energy: -442.770 where: short stacking energy: -170.025 Base-Backbone interact. energy: 0.725 local terms energy: -156.088834 where: bonds (distance) C4'-P energy: -26.880 bonds (distance) P-C4' energy: -26.713 flat angles C4'-P-C4' energy: -29.252 flat angles P-C4'-P energy: -22.590 tors. eta vs tors. theta energy: -50.654 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -607.387685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.387685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.456375 (E_RNA) where: Base-Base interactions energy: -445.997 where: short stacking energy: -176.946 Base-Backbone interact. energy: -0.002 local terms energy: -161.457462 where: bonds (distance) C4'-P energy: -26.111 bonds (distance) P-C4' energy: -29.103 flat angles C4'-P-C4' energy: -31.957 flat angles P-C4'-P energy: -26.138 tors. eta vs tors. theta energy: -48.149 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -587.785869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.785869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.145945 (E_RNA) where: Base-Base interactions energy: -429.799 where: short stacking energy: -168.195 Base-Backbone interact. energy: -0.001 local terms energy: -158.345768 where: bonds (distance) C4'-P energy: -29.352 bonds (distance) P-C4' energy: -27.775 flat angles C4'-P-C4' energy: -32.371 flat angles P-C4'-P energy: -19.769 tors. eta vs tors. theta energy: -49.079 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -584.518978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.518978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.684911 (E_RNA) where: Base-Base interactions energy: -433.101 where: short stacking energy: -166.725 Base-Backbone interact. energy: -0.014 local terms energy: -151.569251 where: bonds (distance) C4'-P energy: -22.144 bonds (distance) P-C4' energy: -24.468 flat angles C4'-P-C4' energy: -33.502 flat angles P-C4'-P energy: -20.196 tors. eta vs tors. theta energy: -51.260 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: 3 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -582.251001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.251001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.532989 (E_RNA) where: Base-Base interactions energy: -421.929 where: short stacking energy: -161.698 Base-Backbone interact. energy: -0.003 local terms energy: -160.601644 where: bonds (distance) C4'-P energy: -29.517 bonds (distance) P-C4' energy: -28.757 flat angles C4'-P-C4' energy: -31.147 flat angles P-C4'-P energy: -23.658 tors. eta vs tors. theta energy: -47.522 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -560.919795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.919795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.686552 (E_RNA) where: Base-Base interactions energy: -409.641 where: short stacking energy: -159.209 Base-Backbone interact. energy: -0.002 local terms energy: -152.043707 where: bonds (distance) C4'-P energy: -27.233 bonds (distance) P-C4' energy: -30.421 flat angles C4'-P-C4' energy: -28.583 flat angles P-C4'-P energy: -18.929 tors. eta vs tors. theta energy: -46.878 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -562.752296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.752296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.983774 (E_RNA) where: Base-Base interactions energy: -419.611 where: short stacking energy: -159.261 Base-Backbone interact. energy: -0.001 local terms energy: -143.371550 where: bonds (distance) C4'-P energy: -25.291 bonds (distance) P-C4' energy: -18.061 flat angles C4'-P-C4' energy: -29.141 flat angles P-C4'-P energy: -21.348 tors. eta vs tors. theta energy: -49.531 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -550.041374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.041374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.936094 (E_RNA) where: Base-Base interactions energy: -417.074 where: short stacking energy: -159.853 Base-Backbone interact. energy: -0.003 local terms energy: -133.858813 where: bonds (distance) C4'-P energy: -12.918 bonds (distance) P-C4' energy: -20.400 flat angles C4'-P-C4' energy: -31.620 flat angles P-C4'-P energy: -18.729 tors. eta vs tors. theta energy: -50.192 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -477.949077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.949077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.677086 (E_RNA) where: Base-Base interactions energy: -366.578 where: short stacking energy: -134.158 Base-Backbone interact. energy: 2.510 local terms energy: -115.609209 where: bonds (distance) C4'-P energy: -20.177 bonds (distance) P-C4' energy: -18.338 flat angles C4'-P-C4' energy: -27.330 flat angles P-C4'-P energy: -18.075 tors. eta vs tors. theta energy: -31.689 Dist. restrs. and SS energy: 1.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -603.341215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.341215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.456686 (E_RNA) where: Base-Base interactions energy: -439.484 where: short stacking energy: -170.328 Base-Backbone interact. energy: -0.003 local terms energy: -163.969855 where: bonds (distance) C4'-P energy: -27.153 bonds (distance) P-C4' energy: -28.997 flat angles C4'-P-C4' energy: -32.364 flat angles P-C4'-P energy: -24.703 tors. eta vs tors. theta energy: -50.754 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -606.974079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.974079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.386770 (E_RNA) where: Base-Base interactions energy: -439.219 where: short stacking energy: -176.184 Base-Backbone interact. energy: -0.252 local terms energy: -167.915433 where: bonds (distance) C4'-P energy: -28.022 bonds (distance) P-C4' energy: -28.224 flat angles C4'-P-C4' energy: -34.706 flat angles P-C4'-P energy: -24.667 tors. eta vs tors. theta energy: -52.296 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -597.760838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.760838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.167456 (E_RNA) where: Base-Base interactions energy: -434.264 where: short stacking energy: -170.687 Base-Backbone interact. energy: -0.002 local terms energy: -163.901107 where: bonds (distance) C4'-P energy: -26.073 bonds (distance) P-C4' energy: -28.476 flat angles C4'-P-C4' energy: -31.380 flat angles P-C4'-P energy: -27.040 tors. eta vs tors. theta energy: -50.932 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -592.093813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.093813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.272876 (E_RNA) where: Base-Base interactions energy: -440.865 where: short stacking energy: -174.789 Base-Backbone interact. energy: -0.045 local terms energy: -151.362726 where: bonds (distance) C4'-P energy: -25.821 bonds (distance) P-C4' energy: -25.528 flat angles C4'-P-C4' energy: -29.057 flat angles P-C4'-P energy: -21.204 tors. eta vs tors. theta energy: -49.752 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: 7 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -581.518379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.518379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.750683 (E_RNA) where: Base-Base interactions energy: -433.275 where: short stacking energy: -169.115 Base-Backbone interact. energy: -0.065 local terms energy: -148.410355 where: bonds (distance) C4'-P energy: -26.475 bonds (distance) P-C4' energy: -21.916 flat angles C4'-P-C4' energy: -29.447 flat angles P-C4'-P energy: -22.060 tors. eta vs tors. theta energy: -48.512 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -577.951842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.951842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.315147 (E_RNA) where: Base-Base interactions energy: -421.668 where: short stacking energy: -160.945 Base-Backbone interact. energy: -0.005 local terms energy: -159.315695 where: bonds (distance) C4'-P energy: -26.873 bonds (distance) P-C4' energy: -29.184 flat angles C4'-P-C4' energy: -30.312 flat angles P-C4'-P energy: -24.787 tors. eta vs tors. theta energy: -48.161 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.673 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -573.488554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.488554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.779192 (E_RNA) where: Base-Base interactions energy: -416.695 where: short stacking energy: -160.487 Base-Backbone interact. energy: -0.002 local terms energy: -157.082519 where: bonds (distance) C4'-P energy: -23.462 bonds (distance) P-C4' energy: -30.840 flat angles C4'-P-C4' energy: -29.233 flat angles P-C4'-P energy: -24.675 tors. eta vs tors. theta energy: -48.873 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -580.096168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.096168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.609734 (E_RNA) where: Base-Base interactions energy: -427.649 where: short stacking energy: -168.630 Base-Backbone interact. energy: -0.001 local terms energy: -152.959492 where: bonds (distance) C4'-P energy: -24.396 bonds (distance) P-C4' energy: -21.741 flat angles C4'-P-C4' energy: -32.981 flat angles P-C4'-P energy: -21.796 tors. eta vs tors. theta energy: -52.045 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: 9, replica: 5 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -554.013055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.013055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.836406 (E_RNA) where: Base-Base interactions energy: -415.135 where: short stacking energy: -156.897 Base-Backbone interact. energy: -0.001 local terms energy: -139.700842 where: bonds (distance) C4'-P energy: -28.251 bonds (distance) P-C4' energy: -17.253 flat angles C4'-P-C4' energy: -27.177 flat angles P-C4'-P energy: -19.911 tors. eta vs tors. theta energy: -47.108 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: 159 Temperature: 1.350000 Total energy: -472.161686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.161686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.096433 (E_RNA) where: Base-Base interactions energy: -349.527 where: short stacking energy: -125.709 Base-Backbone interact. energy: 0.166 local terms energy: -127.735485 where: bonds (distance) C4'-P energy: -19.971 bonds (distance) P-C4' energy: -25.831 flat angles C4'-P-C4' energy: -28.855 flat angles P-C4'-P energy: -15.655 tors. eta vs tors. theta energy: -37.424 Dist. restrs. and SS energy: 4.935 (S_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: 160 Temperature: 0.900000 Total energy: -613.709005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.709005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.808889 (E_RNA) where: Base-Base interactions energy: -442.664 where: short stacking energy: -171.942 Base-Backbone interact. energy: -0.001 local terms energy: -171.143977 where: bonds (distance) C4'-P energy: -27.311 bonds (distance) P-C4' energy: -30.850 flat angles C4'-P-C4' energy: -35.092 flat angles P-C4'-P energy: -25.236 tors. eta vs tors. theta energy: -52.654 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: 10 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -605.250263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.250263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.580718 (E_RNA) where: Base-Base interactions energy: -438.905 where: short stacking energy: -168.127 Base-Backbone interact. energy: -0.000 local terms energy: -166.675028 where: bonds (distance) C4'-P energy: -29.223 bonds (distance) P-C4' energy: -29.560 flat angles C4'-P-C4' energy: -33.014 flat angles P-C4'-P energy: -23.215 tors. eta vs tors. theta energy: -51.664 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -593.169346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.169346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.445545 (E_RNA) where: Base-Base interactions energy: -444.274 where: short stacking energy: -174.616 Base-Backbone interact. energy: -0.001 local terms energy: -149.171415 where: bonds (distance) C4'-P energy: -24.631 bonds (distance) P-C4' energy: -23.764 flat angles C4'-P-C4' energy: -28.737 flat angles P-C4'-P energy: -21.870 tors. eta vs tors. theta energy: -50.170 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -594.172224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.172224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.565122 (E_RNA) where: Base-Base interactions energy: -432.761 where: short stacking energy: -167.973 Base-Backbone interact. energy: -0.004 local terms energy: -161.800039 where: bonds (distance) C4'-P energy: -29.747 bonds (distance) P-C4' energy: -24.578 flat angles C4'-P-C4' energy: -33.053 flat angles P-C4'-P energy: -23.703 tors. eta vs tors. theta energy: -50.719 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: 3 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -585.265589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.265589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.429847 (E_RNA) where: Base-Base interactions energy: -431.625 where: short stacking energy: -170.383 Base-Backbone interact. energy: -0.122 local terms energy: -153.683053 where: bonds (distance) C4'-P energy: -24.715 bonds (distance) P-C4' energy: -25.084 flat angles C4'-P-C4' energy: -28.391 flat angles P-C4'-P energy: -23.953 tors. eta vs tors. theta energy: -51.540 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -574.937992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.937992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.140000 (E_RNA) where: Base-Base interactions energy: -434.910 where: short stacking energy: -168.190 Base-Backbone interact. energy: -0.032 local terms energy: -140.198080 where: bonds (distance) C4'-P energy: -26.614 bonds (distance) P-C4' energy: -19.005 flat angles C4'-P-C4' energy: -24.083 flat angles P-C4'-P energy: -21.368 tors. eta vs tors. theta energy: -49.128 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: 7, replica: 8 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -570.324982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.324982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.673509 (E_RNA) where: Base-Base interactions energy: -412.154 where: short stacking energy: -155.606 Base-Backbone interact. energy: -0.006 local terms energy: -158.514136 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -31.050 flat angles C4'-P-C4' energy: -33.598 flat angles P-C4'-P energy: -22.243 tors. eta vs tors. theta energy: -47.841 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -546.314035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.314035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.866853 (E_RNA) where: Base-Base interactions energy: -410.563 where: short stacking energy: -157.321 Base-Backbone interact. energy: -0.003 local terms energy: -136.677081 where: bonds (distance) C4'-P energy: -17.507 bonds (distance) P-C4' energy: -21.798 flat angles C4'-P-C4' energy: -26.407 flat angles P-C4'-P energy: -20.540 tors. eta vs tors. theta energy: -50.424 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.376 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -552.509046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.509046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.183766 (E_RNA) where: Base-Base interactions energy: -414.067 where: short stacking energy: -160.047 Base-Backbone interact. energy: -0.001 local terms energy: -139.116142 where: bonds (distance) C4'-P energy: -19.806 bonds (distance) P-C4' energy: -19.803 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -19.146 tors. eta vs tors. theta energy: -50.992 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: 10, replica: 2 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -475.720388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.720388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.840991 (E_RNA) where: Base-Base interactions energy: -353.709 where: short stacking energy: -130.203 Base-Backbone interact. energy: 0.232 local terms energy: -124.363727 where: bonds (distance) C4'-P energy: -25.720 bonds (distance) P-C4' energy: -16.013 flat angles C4'-P-C4' energy: -29.586 flat angles P-C4'-P energy: -17.503 tors. eta vs tors. theta energy: -35.542 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: 9 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -614.652155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.652155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.972733 (E_RNA) where: Base-Base interactions energy: -446.954 where: short stacking energy: -173.932 Base-Backbone interact. energy: -0.123 local terms energy: -167.894892 where: bonds (distance) C4'-P energy: -28.172 bonds (distance) P-C4' energy: -30.799 flat angles C4'-P-C4' energy: -31.549 flat angles P-C4'-P energy: -26.890 tors. eta vs tors. theta energy: -50.486 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: 2, replica: 1 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -606.955846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.955846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.256345 (E_RNA) where: Base-Base interactions energy: -443.615 where: short stacking energy: -171.545 Base-Backbone interact. energy: -0.136 local terms energy: -163.504675 where: bonds (distance) C4'-P energy: -21.488 bonds (distance) P-C4' energy: -31.146 flat angles C4'-P-C4' energy: -36.113 flat angles P-C4'-P energy: -25.079 tors. eta vs tors. theta energy: -49.680 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: 10 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -598.361300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.361300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.441635 (E_RNA) where: Base-Base interactions energy: -437.383 where: short stacking energy: -168.441 Base-Backbone interact. energy: -0.002 local terms energy: -161.056869 where: bonds (distance) C4'-P energy: -25.279 bonds (distance) P-C4' energy: -31.582 flat angles C4'-P-C4' energy: -29.509 flat angles P-C4'-P energy: -25.585 tors. eta vs tors. theta energy: -49.102 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: 161 Temperature: 1.050000 Total energy: -597.172932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.172932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.524762 (E_RNA) where: Base-Base interactions energy: -439.852 where: short stacking energy: -171.539 Base-Backbone interact. energy: -0.004 local terms energy: -158.669354 where: bonds (distance) C4'-P energy: -29.979 bonds (distance) P-C4' energy: -21.910 flat angles C4'-P-C4' energy: -32.154 flat angles P-C4'-P energy: -24.611 tors. eta vs tors. theta energy: -50.015 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -585.198963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.198963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.457693 (E_RNA) where: Base-Base interactions energy: -431.997 where: short stacking energy: -165.175 Base-Backbone interact. energy: 0.796 local terms energy: -154.255852 where: bonds (distance) C4'-P energy: -26.958 bonds (distance) P-C4' energy: -25.186 flat angles C4'-P-C4' energy: -28.821 flat angles P-C4'-P energy: -23.309 tors. eta vs tors. theta energy: -49.982 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -568.555419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.555419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.029350 (E_RNA) where: Base-Base interactions energy: -424.947 where: short stacking energy: -165.862 Base-Backbone interact. energy: -0.007 local terms energy: -144.075293 where: bonds (distance) C4'-P energy: -23.821 bonds (distance) P-C4' energy: -22.811 flat angles C4'-P-C4' energy: -28.296 flat angles P-C4'-P energy: -23.118 tors. eta vs tors. theta energy: -46.029 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -564.155683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.155683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.398477 (E_RNA) where: Base-Base interactions energy: -421.412 where: short stacking energy: -162.349 Base-Backbone interact. energy: -0.002 local terms energy: -142.984956 where: bonds (distance) C4'-P energy: -17.273 bonds (distance) P-C4' energy: -24.528 flat angles C4'-P-C4' energy: -32.522 flat angles P-C4'-P energy: -20.283 tors. eta vs tors. theta energy: -48.380 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: 5 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -560.870593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.870593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.403476 (E_RNA) where: Base-Base interactions energy: -433.372 where: short stacking energy: -166.432 Base-Backbone interact. energy: -0.283 local terms energy: -127.767484 where: bonds (distance) C4'-P energy: -13.758 bonds (distance) P-C4' energy: -18.669 flat angles C4'-P-C4' energy: -27.702 flat angles P-C4'-P energy: -19.928 tors. eta vs tors. theta energy: -47.711 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -543.886750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.886750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.995376 (E_RNA) where: Base-Base interactions energy: -409.568 where: short stacking energy: -158.038 Base-Backbone interact. energy: -0.129 local terms energy: -134.825940 where: bonds (distance) C4'-P energy: -24.634 bonds (distance) P-C4' energy: -14.143 flat angles C4'-P-C4' energy: -28.068 flat angles P-C4'-P energy: -21.892 tors. eta vs tors. theta energy: -46.090 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.527 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -485.785622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.785622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.798194 (E_RNA) where: Base-Base interactions energy: -364.005 where: short stacking energy: -138.996 Base-Backbone interact. energy: 1.036 local terms energy: -123.829506 where: bonds (distance) C4'-P energy: -15.381 bonds (distance) P-C4' energy: -14.488 flat angles C4'-P-C4' energy: -31.164 flat angles P-C4'-P energy: -20.901 tors. eta vs tors. theta energy: -41.896 Dist. restrs. and SS energy: 1.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -608.094118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.094118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.270309 (E_RNA) where: Base-Base interactions energy: -446.863 where: short stacking energy: -170.390 Base-Backbone interact. energy: -0.001 local terms energy: -161.406346 where: bonds (distance) C4'-P energy: -27.437 bonds (distance) P-C4' energy: -25.245 flat angles C4'-P-C4' energy: -31.785 flat angles P-C4'-P energy: -25.013 tors. eta vs tors. theta energy: -51.926 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -606.511052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.511052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.819276 (E_RNA) where: Base-Base interactions energy: -439.346 where: short stacking energy: -174.379 Base-Backbone interact. energy: -0.003 local terms energy: -167.470008 where: bonds (distance) C4'-P energy: -32.689 bonds (distance) P-C4' energy: -28.651 flat angles C4'-P-C4' energy: -31.574 flat angles P-C4'-P energy: -24.474 tors. eta vs tors. theta energy: -50.082 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -604.890163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.890163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.144299 (E_RNA) where: Base-Base interactions energy: -443.981 where: short stacking energy: -170.071 Base-Backbone interact. energy: -0.360 local terms energy: -160.927061 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -26.274 flat angles C4'-P-C4' energy: -34.804 flat angles P-C4'-P energy: -25.275 tors. eta vs tors. theta energy: -49.318 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -589.075390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.075390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.445276 (E_RNA) where: Base-Base interactions energy: -442.522 where: short stacking energy: -175.260 Base-Backbone interact. energy: -0.001 local terms energy: -146.922729 where: bonds (distance) C4'-P energy: -23.254 bonds (distance) P-C4' energy: -21.851 flat angles C4'-P-C4' energy: -31.962 flat angles P-C4'-P energy: -20.756 tors. eta vs tors. theta energy: -49.100 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: 6 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -584.634183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.634183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.166890 (E_RNA) where: Base-Base interactions energy: -427.036 where: short stacking energy: -165.297 Base-Backbone interact. energy: -0.023 local terms energy: -158.107643 where: bonds (distance) C4'-P energy: -27.668 bonds (distance) P-C4' energy: -22.706 flat angles C4'-P-C4' energy: -34.104 flat angles P-C4'-P energy: -22.997 tors. eta vs tors. theta energy: -50.633 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: 6, replica: 8 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -560.952842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.952842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.047662 (E_RNA) where: Base-Base interactions energy: -419.530 where: short stacking energy: -158.678 Base-Backbone interact. energy: -0.131 local terms energy: -141.387071 where: bonds (distance) C4'-P energy: -19.039 bonds (distance) P-C4' energy: -23.754 flat angles C4'-P-C4' energy: -26.975 flat angles P-C4'-P energy: -23.905 tors. eta vs tors. theta energy: -47.715 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: 7, replica: 7 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -569.715114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.715114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.023391 (E_RNA) where: Base-Base interactions energy: -423.973 where: short stacking energy: -161.831 Base-Backbone interact. energy: -0.006 local terms energy: -147.142632 where: bonds (distance) C4'-P energy: -29.415 bonds (distance) P-C4' energy: -25.320 flat angles C4'-P-C4' energy: -27.362 flat angles P-C4'-P energy: -17.342 tors. eta vs tors. theta energy: -47.703 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.099 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -566.303946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.303946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.160437 (E_RNA) where: Base-Base interactions energy: -411.197 where: short stacking energy: -160.957 Base-Backbone interact. energy: -0.002 local terms energy: -155.961053 where: bonds (distance) C4'-P energy: -24.699 bonds (distance) P-C4' energy: -23.898 flat angles C4'-P-C4' energy: -33.993 flat angles P-C4'-P energy: -23.756 tors. eta vs tors. theta energy: -49.615 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -480.789008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.789008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.395486 (E_RNA) where: Base-Base interactions energy: -360.473 where: short stacking energy: -134.838 Base-Backbone interact. energy: -0.236 local terms energy: -122.687158 where: bonds (distance) C4'-P energy: -20.120 bonds (distance) P-C4' energy: -25.075 flat angles C4'-P-C4' energy: -24.560 flat angles P-C4'-P energy: -14.120 tors. eta vs tors. theta energy: -38.813 Dist. restrs. and SS energy: 2.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -539.784657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.784657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.379235 (E_RNA) where: Base-Base interactions energy: -404.511 where: short stacking energy: -153.192 Base-Backbone interact. energy: -0.233 local terms energy: -135.635466 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -20.820 flat angles C4'-P-C4' energy: -27.281 flat angles P-C4'-P energy: -18.065 tors. eta vs tors. theta energy: -46.183 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: 1, replica: 1 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -616.419744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.419744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.708382 (E_RNA) where: Base-Base interactions energy: -453.214 where: short stacking energy: -176.804 Base-Backbone interact. energy: -0.197 local terms energy: -163.297561 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -30.090 flat angles C4'-P-C4' energy: -32.843 flat angles P-C4'-P energy: -26.077 tors. eta vs tors. theta energy: -50.090 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: 3 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -602.325315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.325315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.675416 (E_RNA) where: Base-Base interactions energy: -439.792 where: short stacking energy: -173.559 Base-Backbone interact. energy: -0.005 local terms energy: -162.878633 where: bonds (distance) C4'-P energy: -25.081 bonds (distance) P-C4' energy: -29.467 flat angles C4'-P-C4' energy: -35.507 flat angles P-C4'-P energy: -22.311 tors. eta vs tors. theta energy: -50.512 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -594.726382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.726382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.931859 (E_RNA) where: Base-Base interactions energy: -432.906 where: short stacking energy: -170.162 Base-Backbone interact. energy: -0.042 local terms energy: -162.158977 where: bonds (distance) C4'-P energy: -30.527 bonds (distance) P-C4' energy: -24.641 flat angles C4'-P-C4' energy: -34.499 flat angles P-C4'-P energy: -19.983 tors. eta vs tors. theta energy: -52.509 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -588.903245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.903245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.944081 (E_RNA) where: Base-Base interactions energy: -434.779 where: short stacking energy: -160.598 Base-Backbone interact. energy: -0.001 local terms energy: -154.163867 where: bonds (distance) C4'-P energy: -21.035 bonds (distance) P-C4' energy: -29.392 flat angles C4'-P-C4' energy: -32.419 flat angles P-C4'-P energy: -22.470 tors. eta vs tors. theta energy: -48.848 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: 5, replica: 10 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -589.896613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.896613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.181625 (E_RNA) where: Base-Base interactions energy: -431.122 where: short stacking energy: -165.438 Base-Backbone interact. energy: -0.001 local terms energy: -159.058165 where: bonds (distance) C4'-P energy: -27.494 bonds (distance) P-C4' energy: -28.242 flat angles C4'-P-C4' energy: -31.616 flat angles P-C4'-P energy: -22.691 tors. eta vs tors. theta energy: -49.015 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -579.967038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.967038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.142179 (E_RNA) where: Base-Base interactions energy: -421.558 where: short stacking energy: -160.298 Base-Backbone interact. energy: -0.003 local terms energy: -160.071916 where: bonds (distance) C4'-P energy: -25.096 bonds (distance) P-C4' energy: -27.126 flat angles C4'-P-C4' energy: -34.570 flat angles P-C4'-P energy: -23.505 tors. eta vs tors. theta energy: -49.775 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.490 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -561.811667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.811667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.352964 (E_RNA) where: Base-Base interactions energy: -412.522 where: short stacking energy: -157.058 Base-Backbone interact. energy: -0.001 local terms energy: -149.829506 where: bonds (distance) C4'-P energy: -22.227 bonds (distance) P-C4' energy: -28.763 flat angles C4'-P-C4' energy: -25.902 flat angles P-C4'-P energy: -26.306 tors. eta vs tors. theta energy: -46.631 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -554.655044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.655044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.883798 (E_RNA) where: Base-Base interactions energy: -420.800 where: short stacking energy: -165.072 Base-Backbone interact. energy: -0.002 local terms energy: -134.541144 where: bonds (distance) C4'-P energy: -20.444 bonds (distance) P-C4' energy: -20.712 flat angles C4'-P-C4' energy: -26.659 flat angles P-C4'-P energy: -18.607 tors. eta vs tors. theta energy: -48.120 Dist. restrs. and SS energy: 0.229 (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: 163 Temperature: 1.300000 Total energy: -489.163873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.163873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.714331 (E_RNA) where: Base-Base interactions energy: -366.238 where: short stacking energy: -145.266 Base-Backbone interact. energy: -1.443 local terms energy: -124.032880 where: bonds (distance) C4'-P energy: -19.952 bonds (distance) P-C4' energy: -21.113 flat angles C4'-P-C4' energy: -26.509 flat angles P-C4'-P energy: -20.122 tors. eta vs tors. theta energy: -36.337 Dist. restrs. and SS energy: 2.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -548.394685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.394685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.695220 (E_RNA) where: Base-Base interactions energy: -413.971 where: short stacking energy: -162.252 Base-Backbone interact. energy: -0.000 local terms energy: -134.724276 where: bonds (distance) C4'-P energy: -23.399 bonds (distance) P-C4' energy: -10.870 flat angles C4'-P-C4' energy: -32.514 flat angles P-C4'-P energy: -19.096 tors. eta vs tors. theta energy: -48.845 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: 1, replica: 3 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -613.278116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.278116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.405698 (E_RNA) where: Base-Base interactions energy: -453.713 where: short stacking energy: -179.878 Base-Backbone interact. energy: -0.000 local terms energy: -159.692193 where: bonds (distance) C4'-P energy: -26.260 bonds (distance) P-C4' energy: -28.450 flat angles C4'-P-C4' energy: -32.008 flat angles P-C4'-P energy: -23.417 tors. eta vs tors. theta energy: -49.558 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: 1 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -614.208329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.208329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.356814 (E_RNA) where: Base-Base interactions energy: -446.159 where: short stacking energy: -173.551 Base-Backbone interact. energy: -0.243 local terms energy: -167.954373 where: bonds (distance) C4'-P energy: -25.688 bonds (distance) P-C4' energy: -31.088 flat angles C4'-P-C4' energy: -32.777 flat angles P-C4'-P energy: -25.207 tors. eta vs tors. theta energy: -53.195 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -597.571637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.571637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.796934 (E_RNA) where: Base-Base interactions energy: -441.528 where: short stacking energy: -171.112 Base-Backbone interact. energy: -0.019 local terms energy: -156.250521 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -25.123 flat angles C4'-P-C4' energy: -31.175 flat angles P-C4'-P energy: -23.798 tors. eta vs tors. theta energy: -51.829 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: 6 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -585.616663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.616663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.029816 (E_RNA) where: Base-Base interactions energy: -424.812 where: short stacking energy: -165.275 Base-Backbone interact. energy: 1.452 local terms energy: -162.669558 where: bonds (distance) C4'-P energy: -24.815 bonds (distance) P-C4' energy: -29.055 flat angles C4'-P-C4' energy: -34.215 flat angles P-C4'-P energy: -25.444 tors. eta vs tors. theta energy: -49.141 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: 10 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -597.179076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.179076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.606141 (E_RNA) where: Base-Base interactions energy: -437.438 where: short stacking energy: -165.783 Base-Backbone interact. energy: -0.001 local terms energy: -160.167293 where: bonds (distance) C4'-P energy: -24.828 bonds (distance) P-C4' energy: -28.987 flat angles C4'-P-C4' energy: -29.625 flat angles P-C4'-P energy: -25.526 tors. eta vs tors. theta energy: -51.201 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -570.477401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.477401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.696204 (E_RNA) where: Base-Base interactions energy: -425.192 where: short stacking energy: -160.882 Base-Backbone interact. energy: -0.008 local terms energy: -145.496011 where: bonds (distance) C4'-P energy: -18.738 bonds (distance) P-C4' energy: -31.710 flat angles C4'-P-C4' energy: -30.930 flat angles P-C4'-P energy: -16.336 tors. eta vs tors. theta energy: -47.782 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: 7, replica: 5 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -558.560962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.560962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.035950 (E_RNA) where: Base-Base interactions energy: -414.967 where: short stacking energy: -156.540 Base-Backbone interact. energy: -0.004 local terms energy: -144.064890 where: bonds (distance) C4'-P energy: -23.215 bonds (distance) P-C4' energy: -31.571 flat angles C4'-P-C4' energy: -27.088 flat angles P-C4'-P energy: -16.478 tors. eta vs tors. theta energy: -45.713 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: 8 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -561.031108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.031108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.773759 (E_RNA) where: Base-Base interactions energy: -420.267 where: short stacking energy: -162.604 Base-Backbone interact. energy: -0.292 local terms energy: -141.214013 where: bonds (distance) C4'-P energy: -23.666 bonds (distance) P-C4' energy: -25.920 flat angles C4'-P-C4' energy: -25.020 flat angles P-C4'-P energy: -17.469 tors. eta vs tors. theta energy: -49.139 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -552.568520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.568520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.196528 (E_RNA) where: Base-Base interactions energy: -414.181 where: short stacking energy: -151.388 Base-Backbone interact. energy: -0.006 local terms energy: -139.008849 where: bonds (distance) C4'-P energy: -15.735 bonds (distance) P-C4' energy: -21.935 flat angles C4'-P-C4' energy: -29.162 flat angles P-C4'-P energy: -24.828 tors. eta vs tors. theta energy: -47.350 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: 2 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -488.608624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.608624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.272583 (E_RNA) where: Base-Base interactions energy: -359.056 where: short stacking energy: -131.938 Base-Backbone interact. energy: -0.391 local terms energy: -132.825753 where: bonds (distance) C4'-P energy: -27.245 bonds (distance) P-C4' energy: -17.694 flat angles C4'-P-C4' energy: -28.547 flat angles P-C4'-P energy: -24.145 tors. eta vs tors. theta energy: -35.195 Dist. restrs. and SS energy: 3.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -610.367178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.367178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.642308 (E_RNA) where: Base-Base interactions energy: -445.215 where: short stacking energy: -171.980 Base-Backbone interact. energy: -0.000 local terms energy: -165.427111 where: bonds (distance) C4'-P energy: -26.653 bonds (distance) P-C4' energy: -26.225 flat angles C4'-P-C4' energy: -37.055 flat angles P-C4'-P energy: -26.207 tors. eta vs tors. theta energy: -49.287 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -608.097604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.097604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.323280 (E_RNA) where: Base-Base interactions energy: -436.424 where: short stacking energy: -171.806 Base-Backbone interact. energy: -0.291 local terms energy: -172.525690 where: bonds (distance) C4'-P energy: -27.263 bonds (distance) P-C4' energy: -32.080 flat angles C4'-P-C4' energy: -35.103 flat angles P-C4'-P energy: -25.079 tors. eta vs tors. theta energy: -53.002 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.917 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -592.241467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.241467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.352474 (E_RNA) where: Base-Base interactions energy: -429.025 where: short stacking energy: -162.661 Base-Backbone interact. energy: -0.001 local terms energy: -163.326843 where: bonds (distance) C4'-P energy: -31.886 bonds (distance) P-C4' energy: -25.369 flat angles C4'-P-C4' energy: -34.365 flat angles P-C4'-P energy: -22.509 tors. eta vs tors. theta energy: -49.198 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -592.820397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.820397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.146903 (E_RNA) where: Base-Base interactions energy: -437.112 where: short stacking energy: -167.048 Base-Backbone interact. energy: -0.002 local terms energy: -156.032215 where: bonds (distance) C4'-P energy: -26.899 bonds (distance) P-C4' energy: -27.092 flat angles C4'-P-C4' energy: -30.543 flat angles P-C4'-P energy: -20.677 tors. eta vs tors. theta energy: -50.821 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -577.914319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.914319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.448275 (E_RNA) where: Base-Base interactions energy: -424.270 where: short stacking energy: -164.288 Base-Backbone interact. energy: -0.028 local terms energy: -154.150054 where: bonds (distance) C4'-P energy: -32.387 bonds (distance) P-C4' energy: -26.207 flat angles C4'-P-C4' energy: -27.410 flat angles P-C4'-P energy: -21.435 tors. eta vs tors. theta energy: -46.711 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -567.778322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.778322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.975682 (E_RNA) where: Base-Base interactions energy: -432.954 where: short stacking energy: -165.441 Base-Backbone interact. energy: -0.008 local terms energy: -135.013777 where: bonds (distance) C4'-P energy: -21.175 bonds (distance) P-C4' energy: -15.907 flat angles C4'-P-C4' energy: -27.233 flat angles P-C4'-P energy: -20.806 tors. eta vs tors. theta energy: -49.894 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -569.378391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.378391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.049571 (E_RNA) where: Base-Base interactions energy: -415.898 where: short stacking energy: -156.304 Base-Backbone interact. energy: -0.004 local terms energy: -154.147611 where: bonds (distance) C4'-P energy: -26.037 bonds (distance) P-C4' energy: -24.970 flat angles C4'-P-C4' energy: -33.619 flat angles P-C4'-P energy: -23.774 tors. eta vs tors. theta energy: -45.747 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -559.320965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.320965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.990439 (E_RNA) where: Base-Base interactions energy: -419.324 where: short stacking energy: -165.444 Base-Backbone interact. energy: -0.001 local terms energy: -140.863563 where: bonds (distance) C4'-P energy: -25.617 bonds (distance) P-C4' energy: -13.392 flat angles C4'-P-C4' energy: -29.791 flat angles P-C4'-P energy: -23.434 tors. eta vs tors. theta energy: -48.628 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -553.130548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.130548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.404539 (E_RNA) where: Base-Base interactions energy: -417.099 where: short stacking energy: -162.989 Base-Backbone interact. energy: -0.001 local terms energy: -138.378012 where: bonds (distance) C4'-P energy: -20.360 bonds (distance) P-C4' energy: -21.224 flat angles C4'-P-C4' energy: -30.380 flat angles P-C4'-P energy: -17.334 tors. eta vs tors. theta energy: -49.081 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.073 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -475.944314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.944314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.189279 (E_RNA) where: Base-Base interactions energy: -365.672 where: short stacking energy: -132.848 Base-Backbone interact. energy: -0.142 local terms energy: -114.375667 where: bonds (distance) C4'-P energy: -22.841 bonds (distance) P-C4' energy: -16.369 flat angles C4'-P-C4' energy: -19.935 flat angles P-C4'-P energy: -18.436 tors. eta vs tors. theta energy: -36.794 Dist. restrs. and SS energy: 4.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -609.292310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.292310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.425771 (E_RNA) where: Base-Base interactions energy: -444.021 where: short stacking energy: -175.162 Base-Backbone interact. energy: -0.001 local terms energy: -165.881922 where: bonds (distance) C4'-P energy: -29.231 bonds (distance) P-C4' energy: -33.878 flat angles C4'-P-C4' energy: -29.597 flat angles P-C4'-P energy: -21.304 tors. eta vs tors. theta energy: -51.872 Dist. restrs. and SS energy: 0.133 (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: 3 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -606.537388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.537388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.611912 (E_RNA) where: Base-Base interactions energy: -441.833 where: short stacking energy: -171.030 Base-Backbone interact. energy: -0.001 local terms energy: -164.777814 where: bonds (distance) C4'-P energy: -29.812 bonds (distance) P-C4' energy: -28.914 flat angles C4'-P-C4' energy: -31.981 flat angles P-C4'-P energy: -22.976 tors. eta vs tors. theta energy: -51.095 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -598.509994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.509994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.849703 (E_RNA) where: Base-Base interactions energy: -440.277 where: short stacking energy: -170.205 Base-Backbone interact. energy: -0.125 local terms energy: -158.447893 where: bonds (distance) C4'-P energy: -30.394 bonds (distance) P-C4' energy: -24.227 flat angles C4'-P-C4' energy: -29.896 flat angles P-C4'-P energy: -22.538 tors. eta vs tors. theta energy: -51.393 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -585.168481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.168481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.417296 (E_RNA) where: Base-Base interactions energy: -430.854 where: short stacking energy: -168.373 Base-Backbone interact. energy: -0.075 local terms energy: -154.487727 where: bonds (distance) C4'-P energy: -26.460 bonds (distance) P-C4' energy: -32.141 flat angles C4'-P-C4' energy: -28.738 flat angles P-C4'-P energy: -20.382 tors. eta vs tors. theta energy: -46.767 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: 166 Temperature: 1.100000 Total energy: -585.836963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.836963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.520102 (E_RNA) where: Base-Base interactions energy: -434.048 where: short stacking energy: -167.714 Base-Backbone interact. energy: -0.003 local terms energy: -152.469400 where: bonds (distance) C4'-P energy: -31.434 bonds (distance) P-C4' energy: -16.667 flat angles C4'-P-C4' energy: -30.220 flat angles P-C4'-P energy: -25.459 tors. eta vs tors. theta energy: -48.689 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -570.642930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.642930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.997583 (E_RNA) where: Base-Base interactions energy: -425.584 where: short stacking energy: -160.766 Base-Backbone interact. energy: -0.076 local terms energy: -145.337005 where: bonds (distance) C4'-P energy: -22.636 bonds (distance) P-C4' energy: -18.385 flat angles C4'-P-C4' energy: -31.381 flat angles P-C4'-P energy: -23.490 tors. eta vs tors. theta energy: -49.446 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -564.688115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.688115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.066184 (E_RNA) where: Base-Base interactions energy: -421.652 where: short stacking energy: -164.072 Base-Backbone interact. energy: -0.421 local terms energy: -144.116331 where: bonds (distance) C4'-P energy: -19.946 bonds (distance) P-C4' energy: -23.078 flat angles C4'-P-C4' energy: -31.002 flat angles P-C4'-P energy: -19.598 tors. eta vs tors. theta energy: -50.492 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.123 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -569.757747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.757747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.242114 (E_RNA) where: Base-Base interactions energy: -424.917 where: short stacking energy: -162.367 Base-Backbone interact. energy: -0.002 local terms energy: -145.322512 where: bonds (distance) C4'-P energy: -24.760 bonds (distance) P-C4' energy: -26.088 flat angles C4'-P-C4' energy: -28.996 flat angles P-C4'-P energy: -18.210 tors. eta vs tors. theta energy: -47.269 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -549.264927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.264927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.632611 (E_RNA) where: Base-Base interactions energy: -412.733 where: short stacking energy: -155.822 Base-Backbone interact. energy: -0.334 local terms energy: -139.397522 where: bonds (distance) C4'-P energy: -20.844 bonds (distance) P-C4' energy: -23.575 flat angles C4'-P-C4' energy: -30.467 flat angles P-C4'-P energy: -17.083 tors. eta vs tors. theta energy: -47.428 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.832 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -486.702892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.702892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.891173 (E_RNA) where: Base-Base interactions energy: -358.268 where: short stacking energy: -129.371 Base-Backbone interact. energy: -0.291 local terms energy: -133.331897 where: bonds (distance) C4'-P energy: -13.879 bonds (distance) P-C4' energy: -30.052 flat angles C4'-P-C4' energy: -30.441 flat angles P-C4'-P energy: -21.147 tors. eta vs tors. theta energy: -37.813 Dist. restrs. and SS energy: 5.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -601.622888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.622888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.819754 (E_RNA) where: Base-Base interactions energy: -435.762 where: short stacking energy: -165.495 Base-Backbone interact. energy: -0.124 local terms energy: -165.933922 where: bonds (distance) C4'-P energy: -24.963 bonds (distance) P-C4' energy: -30.829 flat angles C4'-P-C4' energy: -35.321 flat angles P-C4'-P energy: -23.531 tors. eta vs tors. theta energy: -51.289 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: 3 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -615.273908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.273908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.356995 (E_RNA) where: Base-Base interactions energy: -446.472 where: short stacking energy: -172.850 Base-Backbone interact. energy: -0.002 local terms energy: -168.882946 where: bonds (distance) C4'-P energy: -27.890 bonds (distance) P-C4' energy: -32.319 flat angles C4'-P-C4' energy: -30.463 flat angles P-C4'-P energy: -26.615 tors. eta vs tors. theta energy: -51.596 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: 10 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -609.959918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.959918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.142082 (E_RNA) where: Base-Base interactions energy: -447.697 where: short stacking energy: -173.134 Base-Backbone interact. energy: -0.002 local terms energy: -162.443387 where: bonds (distance) C4'-P energy: -23.533 bonds (distance) P-C4' energy: -29.981 flat angles C4'-P-C4' energy: -34.978 flat angles P-C4'-P energy: -23.195 tors. eta vs tors. theta energy: -50.756 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -591.153912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.153912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.541297 (E_RNA) where: Base-Base interactions energy: -431.459 where: short stacking energy: -170.422 Base-Backbone interact. energy: -0.290 local terms energy: -159.791327 where: bonds (distance) C4'-P energy: -30.653 bonds (distance) P-C4' energy: -20.137 flat angles C4'-P-C4' energy: -34.229 flat angles P-C4'-P energy: -22.678 tors. eta vs tors. theta energy: -52.094 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -579.271124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.271124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.739841 (E_RNA) where: Base-Base interactions energy: -419.780 where: short stacking energy: -159.411 Base-Backbone interact. energy: -0.008 local terms energy: -159.952573 where: bonds (distance) C4'-P energy: -25.732 bonds (distance) P-C4' energy: -26.137 flat angles C4'-P-C4' energy: -31.514 flat angles P-C4'-P energy: -26.545 tors. eta vs tors. theta energy: -50.024 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: 7 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -567.519867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.519867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.767849 (E_RNA) where: Base-Base interactions energy: -419.603 where: short stacking energy: -159.949 Base-Backbone interact. energy: -0.018 local terms energy: -148.146830 where: bonds (distance) C4'-P energy: -30.424 bonds (distance) P-C4' energy: -22.784 flat angles C4'-P-C4' energy: -26.154 flat angles P-C4'-P energy: -19.195 tors. eta vs tors. theta energy: -49.590 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: 167 Temperature: 1.200000 Total energy: -557.056740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.056740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.463736 (E_RNA) where: Base-Base interactions energy: -415.023 where: short stacking energy: -157.184 Base-Backbone interact. energy: -0.043 local terms energy: -142.397894 where: bonds (distance) C4'-P energy: -25.791 bonds (distance) P-C4' energy: -23.378 flat angles C4'-P-C4' energy: -28.150 flat angles P-C4'-P energy: -17.888 tors. eta vs tors. theta energy: -47.192 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: 4 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -556.319397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.319397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.642502 (E_RNA) where: Base-Base interactions energy: -409.516 where: short stacking energy: -152.700 Base-Backbone interact. energy: -0.012 local terms energy: -147.114534 where: bonds (distance) C4'-P energy: -25.308 bonds (distance) P-C4' energy: -23.657 flat angles C4'-P-C4' energy: -27.767 flat angles P-C4'-P energy: -22.011 tors. eta vs tors. theta energy: -48.372 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: 8 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -547.305165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.305165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.609121 (E_RNA) where: Base-Base interactions energy: -419.198 where: short stacking energy: -161.914 Base-Backbone interact. energy: -0.002 local terms energy: -129.748476 where: bonds (distance) C4'-P energy: -19.842 bonds (distance) P-C4' energy: -18.156 flat angles C4'-P-C4' energy: -27.945 flat angles P-C4'-P energy: -19.697 tors. eta vs tors. theta energy: -44.108 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.339 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -503.305864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.305864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.968703 (E_RNA) where: Base-Base interactions energy: -375.792 where: short stacking energy: -138.005 Base-Backbone interact. energy: 2.537 local terms energy: -130.713971 where: bonds (distance) C4'-P energy: -21.098 bonds (distance) P-C4' energy: -20.162 flat angles C4'-P-C4' energy: -22.765 flat angles P-C4'-P energy: -24.479 tors. eta vs tors. theta energy: -42.211 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -607.462829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.462829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.121111 (E_RNA) where: Base-Base interactions energy: -443.709 where: short stacking energy: -171.084 Base-Backbone interact. energy: -0.002 local terms energy: -164.409871 where: bonds (distance) C4'-P energy: -28.267 bonds (distance) P-C4' energy: -26.024 flat angles C4'-P-C4' energy: -34.362 flat angles P-C4'-P energy: -25.135 tors. eta vs tors. theta energy: -50.621 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -610.230802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.230802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.419734 (E_RNA) where: Base-Base interactions energy: -447.100 where: short stacking energy: -171.390 Base-Backbone interact. energy: -0.000 local terms energy: -163.318939 where: bonds (distance) C4'-P energy: -28.359 bonds (distance) P-C4' energy: -29.989 flat angles C4'-P-C4' energy: -31.538 flat angles P-C4'-P energy: -22.281 tors. eta vs tors. theta energy: -51.152 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -599.643548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.643548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.920674 (E_RNA) where: Base-Base interactions energy: -439.543 where: short stacking energy: -170.711 Base-Backbone interact. energy: -0.043 local terms energy: -160.334398 where: bonds (distance) C4'-P energy: -25.872 bonds (distance) P-C4' energy: -27.498 flat angles C4'-P-C4' energy: -32.700 flat angles P-C4'-P energy: -23.005 tors. eta vs tors. theta energy: -51.260 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -585.861794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.861794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.159718 (E_RNA) where: Base-Base interactions energy: -423.593 where: short stacking energy: -166.490 Base-Backbone interact. energy: -0.158 local terms energy: -162.408745 where: bonds (distance) C4'-P energy: -23.805 bonds (distance) P-C4' energy: -31.647 flat angles C4'-P-C4' energy: -33.479 flat angles P-C4'-P energy: -23.117 tors. eta vs tors. theta energy: -50.360 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -585.070463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.070463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.410917 (E_RNA) where: Base-Base interactions energy: -435.765 where: short stacking energy: -167.066 Base-Backbone interact. energy: -0.000 local terms energy: -150.311324 where: bonds (distance) C4'-P energy: -22.931 bonds (distance) P-C4' energy: -21.504 flat angles C4'-P-C4' energy: -32.370 flat angles P-C4'-P energy: -23.365 tors. eta vs tors. theta energy: -50.140 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.666 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -576.372860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.372860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.594606 (E_RNA) where: Base-Base interactions energy: -430.451 where: short stacking energy: -165.111 Base-Backbone interact. energy: -0.001 local terms energy: -146.142707 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -21.592 flat angles C4'-P-C4' energy: -27.432 flat angles P-C4'-P energy: -23.143 tors. eta vs tors. theta energy: -48.063 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -579.030242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.030242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.180181 (E_RNA) where: Base-Base interactions energy: -423.471 where: short stacking energy: -164.451 Base-Backbone interact. energy: -0.023 local terms energy: -155.686057 where: bonds (distance) C4'-P energy: -22.942 bonds (distance) P-C4' energy: -30.463 flat angles C4'-P-C4' energy: -32.429 flat angles P-C4'-P energy: -17.888 tors. eta vs tors. theta energy: -51.964 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -551.309043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.309043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.767269 (E_RNA) where: Base-Base interactions energy: -416.876 where: short stacking energy: -158.022 Base-Backbone interact. energy: -0.007 local terms energy: -134.884016 where: bonds (distance) C4'-P energy: -22.898 bonds (distance) P-C4' energy: -20.937 flat angles C4'-P-C4' energy: -26.763 flat angles P-C4'-P energy: -18.559 tors. eta vs tors. theta energy: -45.727 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: 9, replica: 8 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -538.621595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.621595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.990609 (E_RNA) where: Base-Base interactions energy: -397.528 where: short stacking energy: -147.433 Base-Backbone interact. energy: -0.005 local terms energy: -141.457022 where: bonds (distance) C4'-P energy: -15.052 bonds (distance) P-C4' energy: -31.685 flat angles C4'-P-C4' energy: -25.495 flat angles P-C4'-P energy: -21.408 tors. eta vs tors. theta energy: -47.816 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: 2 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -502.906641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.906641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.345303 (E_RNA) where: Base-Base interactions energy: -369.819 where: short stacking energy: -136.309 Base-Backbone interact. energy: 2.066 local terms energy: -137.592243 where: bonds (distance) C4'-P energy: -25.245 bonds (distance) P-C4' energy: -25.404 flat angles C4'-P-C4' energy: -26.536 flat angles P-C4'-P energy: -22.853 tors. eta vs tors. theta energy: -37.554 Dist. restrs. and SS energy: 2.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -609.244374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.244374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.556777 (E_RNA) where: Base-Base interactions energy: -439.694 where: short stacking energy: -168.633 Base-Backbone interact. energy: -0.002 local terms energy: -169.860588 where: bonds (distance) C4'-P energy: -29.219 bonds (distance) P-C4' energy: -34.760 flat angles C4'-P-C4' energy: -36.547 flat angles P-C4'-P energy: -18.496 tors. eta vs tors. theta energy: -50.839 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: 6 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -599.536873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.536873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.856086 (E_RNA) where: Base-Base interactions energy: -437.005 where: short stacking energy: -165.538 Base-Backbone interact. energy: -0.001 local terms energy: -162.850117 where: bonds (distance) C4'-P energy: -28.024 bonds (distance) P-C4' energy: -27.733 flat angles C4'-P-C4' energy: -32.704 flat angles P-C4'-P energy: -23.393 tors. eta vs tors. theta energy: -50.997 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: 1 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -601.926258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.926258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.945786 (E_RNA) where: Base-Base interactions energy: -448.263 where: short stacking energy: -168.412 Base-Backbone interact. energy: -0.002 local terms energy: -153.681576 where: bonds (distance) C4'-P energy: -22.101 bonds (distance) P-C4' energy: -21.285 flat angles C4'-P-C4' energy: -32.121 flat angles P-C4'-P energy: -28.116 tors. eta vs tors. theta energy: -50.059 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -594.230882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.230882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.371808 (E_RNA) where: Base-Base interactions energy: -438.852 where: short stacking energy: -165.183 Base-Backbone interact. energy: -0.001 local terms energy: -160.284299 where: bonds (distance) C4'-P energy: -28.755 bonds (distance) P-C4' energy: -26.490 flat angles C4'-P-C4' energy: -29.162 flat angles P-C4'-P energy: -23.978 tors. eta vs tors. theta energy: -51.899 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.765 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -577.782095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.782095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.017871 (E_RNA) where: Base-Base interactions energy: -424.630 where: short stacking energy: -159.538 Base-Backbone interact. energy: 0.291 local terms energy: -153.678330 where: bonds (distance) C4'-P energy: -20.068 bonds (distance) P-C4' energy: -31.598 flat angles C4'-P-C4' energy: -29.685 flat angles P-C4'-P energy: -23.096 tors. eta vs tors. theta energy: -49.231 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: 4 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -585.499545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.499545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.826293 (E_RNA) where: Base-Base interactions energy: -432.704 where: short stacking energy: -171.367 Base-Backbone interact. energy: -0.002 local terms energy: -153.120234 where: bonds (distance) C4'-P energy: -23.296 bonds (distance) P-C4' energy: -22.186 flat angles C4'-P-C4' energy: -31.774 flat angles P-C4'-P energy: -25.877 tors. eta vs tors. theta energy: -49.987 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: 169 Temperature: 1.200000 Total energy: -565.690837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.690837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.010260 (E_RNA) where: Base-Base interactions energy: -420.882 where: short stacking energy: -165.783 Base-Backbone interact. energy: -0.241 local terms energy: -144.887544 where: bonds (distance) C4'-P energy: -23.261 bonds (distance) P-C4' energy: -25.511 flat angles C4'-P-C4' energy: -30.343 flat angles P-C4'-P energy: -16.647 tors. eta vs tors. theta energy: -49.126 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: 8, replica: 8 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -546.303024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.303024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.266084 (E_RNA) where: Base-Base interactions energy: -417.180 where: short stacking energy: -152.687 Base-Backbone interact. energy: -0.002 local terms energy: -130.808725 where: bonds (distance) C4'-P energy: -26.374 bonds (distance) P-C4' energy: -18.952 flat angles C4'-P-C4' energy: -21.813 flat angles P-C4'-P energy: -18.253 tors. eta vs tors. theta energy: -45.417 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.725 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -551.889277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.889277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.159844 (E_RNA) where: Base-Base interactions energy: -408.699 where: short stacking energy: -157.244 Base-Backbone interact. energy: -0.002 local terms energy: -143.458648 where: bonds (distance) C4'-P energy: -21.540 bonds (distance) P-C4' energy: -24.483 flat angles C4'-P-C4' energy: -27.754 flat angles P-C4'-P energy: -20.996 tors. eta vs tors. theta energy: -48.684 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -498.865544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.865544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.069347 (E_RNA) where: Base-Base interactions energy: -365.802 where: short stacking energy: -139.606 Base-Backbone interact. energy: 3.207 local terms energy: -137.474658 where: bonds (distance) C4'-P energy: -31.824 bonds (distance) P-C4' energy: -20.255 flat angles C4'-P-C4' energy: -28.335 flat angles P-C4'-P energy: -18.861 tors. eta vs tors. theta energy: -38.200 Dist. restrs. and SS energy: 1.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -605.062706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.062706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.202780 (E_RNA) where: Base-Base interactions energy: -444.670 where: short stacking energy: -170.385 Base-Backbone interact. energy: -0.000 local terms energy: -160.532608 where: bonds (distance) C4'-P energy: -26.622 bonds (distance) P-C4' energy: -23.732 flat angles C4'-P-C4' energy: -34.150 flat angles P-C4'-P energy: -23.229 tors. eta vs tors. theta energy: -52.799 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: 170 Temperature: 0.950000 Total energy: -606.024478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.024478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.207985 (E_RNA) where: Base-Base interactions energy: -440.387 where: short stacking energy: -167.901 Base-Backbone interact. energy: -0.000 local terms energy: -165.820809 where: bonds (distance) C4'-P energy: -27.576 bonds (distance) P-C4' energy: -31.037 flat angles C4'-P-C4' energy: -33.773 flat angles P-C4'-P energy: -24.024 tors. eta vs tors. theta energy: -49.410 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: 170 Temperature: 1.000000 Total energy: -587.617843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.617843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.854129 (E_RNA) where: Base-Base interactions energy: -434.399 where: short stacking energy: -167.662 Base-Backbone interact. energy: -0.010 local terms energy: -153.589760 where: bonds (distance) C4'-P energy: -23.203 bonds (distance) P-C4' energy: -29.083 flat angles C4'-P-C4' energy: -31.114 flat angles P-C4'-P energy: -21.623 tors. eta vs tors. theta energy: -48.566 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -598.391080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.391080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.793732 (E_RNA) where: Base-Base interactions energy: -438.952 where: short stacking energy: -172.157 Base-Backbone interact. energy: -0.017 local terms energy: -159.825665 where: bonds (distance) C4'-P energy: -25.503 bonds (distance) P-C4' energy: -27.461 flat angles C4'-P-C4' energy: -29.281 flat angles P-C4'-P energy: -26.195 tors. eta vs tors. theta energy: -51.386 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -587.278414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.278414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.333038 (E_RNA) where: Base-Base interactions energy: -434.728 where: short stacking energy: -161.231 Base-Backbone interact. energy: -0.001 local terms energy: -152.604951 where: bonds (distance) C4'-P energy: -21.809 bonds (distance) P-C4' energy: -26.218 flat angles C4'-P-C4' energy: -30.985 flat angles P-C4'-P energy: -24.318 tors. eta vs tors. theta energy: -49.276 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -573.909986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.909986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.272254 (E_RNA) where: Base-Base interactions energy: -433.227 where: short stacking energy: -163.959 Base-Backbone interact. energy: -0.001 local terms energy: -141.044243 where: bonds (distance) C4'-P energy: -22.983 bonds (distance) P-C4' energy: -16.748 flat angles C4'-P-C4' energy: -33.343 flat angles P-C4'-P energy: -19.259 tors. eta vs tors. theta energy: -48.711 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -562.828719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.828719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.535150 (E_RNA) where: Base-Base interactions energy: -413.724 where: short stacking energy: -157.539 Base-Backbone interact. energy: -0.228 local terms energy: -149.583059 where: bonds (distance) C4'-P energy: -24.886 bonds (distance) P-C4' energy: -24.753 flat angles C4'-P-C4' energy: -29.445 flat angles P-C4'-P energy: -21.942 tors. eta vs tors. theta energy: -48.558 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -546.792212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.792212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.937138 (E_RNA) where: Base-Base interactions energy: -403.364 where: short stacking energy: -154.043 Base-Backbone interact. energy: -0.049 local terms energy: -143.525085 where: bonds (distance) C4'-P energy: -26.363 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -27.967 flat angles P-C4'-P energy: -17.301 tors. eta vs tors. theta energy: -45.948 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -541.502260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.502260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.094496 (E_RNA) where: Base-Base interactions energy: -401.244 where: short stacking energy: -149.786 Base-Backbone interact. energy: -0.007 local terms energy: -140.843342 where: bonds (distance) C4'-P energy: -18.256 bonds (distance) P-C4' energy: -21.559 flat angles C4'-P-C4' energy: -27.952 flat angles P-C4'-P energy: -22.848 tors. eta vs tors. theta energy: -50.229 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: 10, replica: 2 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -499.525783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.525783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.573760 (E_RNA) where: Base-Base interactions energy: -365.795 where: short stacking energy: -134.649 Base-Backbone interact. energy: -0.283 local terms energy: -134.496172 where: bonds (distance) C4'-P energy: -22.587 bonds (distance) P-C4' energy: -23.412 flat angles C4'-P-C4' energy: -29.139 flat angles P-C4'-P energy: -20.291 tors. eta vs tors. theta energy: -39.067 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: 1, replica: 6 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -606.616860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.616860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.832101 (E_RNA) where: Base-Base interactions energy: -446.095 where: short stacking energy: -170.523 Base-Backbone interact. energy: -0.000 local terms energy: -160.736393 where: bonds (distance) C4'-P energy: -19.044 bonds (distance) P-C4' energy: -35.799 flat angles C4'-P-C4' energy: -31.416 flat angles P-C4'-P energy: -25.860 tors. eta vs tors. theta energy: -48.618 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: 3 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -599.197449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.197449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.496579 (E_RNA) where: Base-Base interactions energy: -442.772 where: short stacking energy: -172.265 Base-Backbone interact. energy: -0.001 local terms energy: -156.723734 where: bonds (distance) C4'-P energy: -31.337 bonds (distance) P-C4' energy: -23.842 flat angles C4'-P-C4' energy: -31.237 flat angles P-C4'-P energy: -19.819 tors. eta vs tors. theta energy: -50.488 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: 7 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -588.489713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.489713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.623432 (E_RNA) where: Base-Base interactions energy: -428.362 where: short stacking energy: -169.274 Base-Backbone interact. energy: -0.000 local terms energy: -160.260946 where: bonds (distance) C4'-P energy: -28.053 bonds (distance) P-C4' energy: -29.656 flat angles C4'-P-C4' energy: -34.418 flat angles P-C4'-P energy: -20.426 tors. eta vs tors. theta energy: -47.709 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: 4 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -591.398105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.398105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.644355 (E_RNA) where: Base-Base interactions energy: -433.636 where: short stacking energy: -166.836 Base-Backbone interact. energy: -0.124 local terms energy: -157.884601 where: bonds (distance) C4'-P energy: -26.099 bonds (distance) P-C4' energy: -31.629 flat angles C4'-P-C4' energy: -27.989 flat angles P-C4'-P energy: -24.257 tors. eta vs tors. theta energy: -47.910 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: 1 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -586.263882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.263882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.901691 (E_RNA) where: Base-Base interactions energy: -421.851 where: short stacking energy: -159.959 Base-Backbone interact. energy: -0.002 local terms energy: -165.048103 where: bonds (distance) C4'-P energy: -28.520 bonds (distance) P-C4' energy: -30.559 flat angles C4'-P-C4' energy: -31.740 flat angles P-C4'-P energy: -26.940 tors. eta vs tors. theta energy: -47.290 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: 6, replica: 10 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -583.047796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.047796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.278842 (E_RNA) where: Base-Base interactions energy: -423.762 where: short stacking energy: -163.971 Base-Backbone interact. energy: -0.001 local terms energy: -159.516536 where: bonds (distance) C4'-P energy: -26.801 bonds (distance) P-C4' energy: -27.173 flat angles C4'-P-C4' energy: -27.679 flat angles P-C4'-P energy: -26.546 tors. eta vs tors. theta energy: -51.318 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: 9 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -570.780532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.780532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.335499 (E_RNA) where: Base-Base interactions energy: -423.495 where: short stacking energy: -168.962 Base-Backbone interact. energy: -0.056 local terms energy: -147.832525 where: bonds (distance) C4'-P energy: -22.999 bonds (distance) P-C4' energy: -26.859 flat angles C4'-P-C4' energy: -30.816 flat angles P-C4'-P energy: -17.569 tors. eta vs tors. theta energy: -49.590 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -555.450879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.450879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.727868 (E_RNA) where: Base-Base interactions energy: -416.200 where: short stacking energy: -164.539 Base-Backbone interact. energy: -0.131 local terms energy: -139.396860 where: bonds (distance) C4'-P energy: -17.868 bonds (distance) P-C4' energy: -19.790 flat angles C4'-P-C4' energy: -31.731 flat angles P-C4'-P energy: -18.979 tors. eta vs tors. theta energy: -51.028 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -559.460985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.460985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.848184 (E_RNA) where: Base-Base interactions energy: -412.829 where: short stacking energy: -156.129 Base-Backbone interact. energy: -0.002 local terms energy: -147.017215 where: bonds (distance) C4'-P energy: -29.030 bonds (distance) P-C4' energy: -22.379 flat angles C4'-P-C4' energy: -28.153 flat angles P-C4'-P energy: -18.037 tors. eta vs tors. theta energy: -49.419 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: 10, replica: 2 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -481.111963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.111963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.392493 (E_RNA) where: Base-Base interactions energy: -366.322 where: short stacking energy: -130.101 Base-Backbone interact. energy: 0.078 local terms energy: -119.148040 where: bonds (distance) C4'-P energy: -18.982 bonds (distance) P-C4' energy: -22.729 flat angles C4'-P-C4' energy: -23.429 flat angles P-C4'-P energy: -15.191 tors. eta vs tors. theta energy: -38.817 Dist. restrs. and SS energy: 4.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -605.555964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.555964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.687640 (E_RNA) where: Base-Base interactions energy: -447.959 where: short stacking energy: -173.868 Base-Backbone interact. energy: -0.002 local terms energy: -157.727358 where: bonds (distance) C4'-P energy: -27.607 bonds (distance) P-C4' energy: -21.819 flat angles C4'-P-C4' energy: -35.256 flat angles P-C4'-P energy: -23.098 tors. eta vs tors. theta energy: -49.947 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -610.191171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.191171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.303818 (E_RNA) where: Base-Base interactions energy: -447.135 where: short stacking energy: -169.606 Base-Backbone interact. energy: -0.001 local terms energy: -163.167785 where: bonds (distance) C4'-P energy: -28.106 bonds (distance) P-C4' energy: -29.030 flat angles C4'-P-C4' energy: -31.864 flat angles P-C4'-P energy: -22.696 tors. eta vs tors. theta energy: -51.473 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: 7 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -589.356070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.356070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.517656 (E_RNA) where: Base-Base interactions energy: -428.463 where: short stacking energy: -168.553 Base-Backbone interact. energy: -0.002 local terms energy: -161.709508 where: bonds (distance) C4'-P energy: -29.456 bonds (distance) P-C4' energy: -28.339 flat angles C4'-P-C4' energy: -28.623 flat angles P-C4'-P energy: -25.238 tors. eta vs tors. theta energy: -50.053 Dist. restrs. and SS energy: 0.162 (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: 4 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -587.064834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.064834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.185119 (E_RNA) where: Base-Base interactions energy: -427.290 where: short stacking energy: -161.707 Base-Backbone interact. energy: -0.008 local terms energy: -159.886845 where: bonds (distance) C4'-P energy: -26.508 bonds (distance) P-C4' energy: -27.495 flat angles C4'-P-C4' energy: -29.877 flat angles P-C4'-P energy: -26.406 tors. eta vs tors. theta energy: -49.600 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -601.675956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.675956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.026945 (E_RNA) where: Base-Base interactions energy: -437.508 where: short stacking energy: -168.587 Base-Backbone interact. energy: -0.042 local terms energy: -164.476830 where: bonds (distance) C4'-P energy: -23.610 bonds (distance) P-C4' energy: -30.209 flat angles C4'-P-C4' energy: -35.346 flat angles P-C4'-P energy: -27.076 tors. eta vs tors. theta energy: -48.235 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -576.650274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.650274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.744955 (E_RNA) where: Base-Base interactions energy: -434.599 where: short stacking energy: -164.239 Base-Backbone interact. energy: -0.000 local terms energy: -142.145787 where: bonds (distance) C4'-P energy: -11.960 bonds (distance) P-C4' energy: -23.740 flat angles C4'-P-C4' energy: -31.175 flat angles P-C4'-P energy: -24.744 tors. eta vs tors. theta energy: -50.527 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -558.002231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.002231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.610532 (E_RNA) where: Base-Base interactions energy: -422.361 where: short stacking energy: -166.123 Base-Backbone interact. energy: -0.135 local terms energy: -136.114579 where: bonds (distance) C4'-P energy: -23.419 bonds (distance) P-C4' energy: -23.450 flat angles C4'-P-C4' energy: -22.839 flat angles P-C4'-P energy: -16.978 tors. eta vs tors. theta energy: -49.428 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: 8, replica: 9 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -567.344647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.344647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.685292 (E_RNA) where: Base-Base interactions energy: -421.322 where: short stacking energy: -161.774 Base-Backbone interact. energy: -0.126 local terms energy: -146.237158 where: bonds (distance) C4'-P energy: -24.611 bonds (distance) P-C4' energy: -21.894 flat angles C4'-P-C4' energy: -32.179 flat angles P-C4'-P energy: -20.912 tors. eta vs tors. theta energy: -46.640 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -554.886751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.886751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.302510 (E_RNA) where: Base-Base interactions energy: -401.232 where: short stacking energy: -157.422 Base-Backbone interact. energy: -0.004 local terms energy: -154.066279 where: bonds (distance) C4'-P energy: -25.048 bonds (distance) P-C4' energy: -30.515 flat angles C4'-P-C4' energy: -31.888 flat angles P-C4'-P energy: -19.545 tors. eta vs tors. theta energy: -47.071 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -505.013842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.013842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.157777 (E_RNA) where: Base-Base interactions energy: -371.158 where: short stacking energy: -135.946 Base-Backbone interact. energy: 1.464 local terms energy: -138.463738 where: bonds (distance) C4'-P energy: -24.087 bonds (distance) P-C4' energy: -25.513 flat angles C4'-P-C4' energy: -30.554 flat angles P-C4'-P energy: -21.413 tors. eta vs tors. theta energy: -36.897 Dist. restrs. and SS energy: 3.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -606.977229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.977229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.077169 (E_RNA) where: Base-Base interactions energy: -445.636 where: short stacking energy: -172.625 Base-Backbone interact. energy: -0.004 local terms energy: -161.436416 where: bonds (distance) C4'-P energy: -30.830 bonds (distance) P-C4' energy: -26.900 flat angles C4'-P-C4' energy: -30.844 flat angles P-C4'-P energy: -22.993 tors. eta vs tors. theta energy: -49.870 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: 7 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -595.542574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.542574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.677747 (E_RNA) where: Base-Base interactions energy: -437.246 where: short stacking energy: -169.049 Base-Backbone interact. energy: -0.000 local terms energy: -158.546859 where: bonds (distance) C4'-P energy: -23.548 bonds (distance) P-C4' energy: -26.247 flat angles C4'-P-C4' energy: -33.506 flat angles P-C4'-P energy: -24.870 tors. eta vs tors. theta energy: -50.375 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -598.899913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.899913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.367832 (E_RNA) where: Base-Base interactions energy: -447.876 where: short stacking energy: -175.191 Base-Backbone interact. energy: -0.001 local terms energy: -151.490706 where: bonds (distance) C4'-P energy: -19.214 bonds (distance) P-C4' energy: -24.121 flat angles C4'-P-C4' energy: -32.286 flat angles P-C4'-P energy: -23.932 tors. eta vs tors. theta energy: -51.938 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: 10 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -589.563546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.563546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.754292 (E_RNA) where: Base-Base interactions energy: -435.630 where: short stacking energy: -173.378 Base-Backbone interact. energy: -0.001 local terms energy: -154.122920 where: bonds (distance) C4'-P energy: -29.061 bonds (distance) P-C4' energy: -28.271 flat angles C4'-P-C4' energy: -24.984 flat angles P-C4'-P energy: -22.053 tors. eta vs tors. theta energy: -49.754 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: 4 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -593.092673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.092673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.295293 (E_RNA) where: Base-Base interactions energy: -436.247 where: short stacking energy: -166.742 Base-Backbone interact. energy: -0.001 local terms energy: -157.047438 where: bonds (distance) C4'-P energy: -25.605 bonds (distance) P-C4' energy: -22.736 flat angles C4'-P-C4' energy: -31.256 flat angles P-C4'-P energy: -26.997 tors. eta vs tors. theta energy: -50.454 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: 173 Temperature: 1.150000 Total energy: -583.509422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.509422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.893437 (E_RNA) where: Base-Base interactions energy: -433.281 where: short stacking energy: -167.295 Base-Backbone interact. energy: -0.001 local terms energy: -151.210034 where: bonds (distance) C4'-P energy: -23.194 bonds (distance) P-C4' energy: -23.954 flat angles C4'-P-C4' energy: -31.722 flat angles P-C4'-P energy: -21.784 tors. eta vs tors. theta energy: -50.556 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.599 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -569.308722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.308722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.644240 (E_RNA) where: Base-Base interactions energy: -425.886 where: short stacking energy: -159.868 Base-Backbone interact. energy: -0.001 local terms energy: -143.757156 where: bonds (distance) C4'-P energy: -29.660 bonds (distance) P-C4' energy: -21.893 flat angles C4'-P-C4' energy: -27.611 flat angles P-C4'-P energy: -18.089 tors. eta vs tors. theta energy: -46.504 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: 9 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -573.228013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.228013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.575674 (E_RNA) where: Base-Base interactions energy: -419.910 where: short stacking energy: -166.071 Base-Backbone interact. energy: -0.008 local terms energy: -153.842370 where: bonds (distance) C4'-P energy: -22.355 bonds (distance) P-C4' energy: -33.393 flat angles C4'-P-C4' energy: -31.493 flat angles P-C4'-P energy: -18.892 tors. eta vs tors. theta energy: -47.710 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -560.681207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.681207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.842626 (E_RNA) where: Base-Base interactions energy: -422.330 where: short stacking energy: -161.037 Base-Backbone interact. energy: -0.004 local terms energy: -138.509007 where: bonds (distance) C4'-P energy: -18.137 bonds (distance) P-C4' energy: -23.853 flat angles C4'-P-C4' energy: -29.449 flat angles P-C4'-P energy: -19.194 tors. eta vs tors. theta energy: -47.877 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -477.334078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.334078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.452457 (E_RNA) where: Base-Base interactions energy: -349.973 where: short stacking energy: -132.510 Base-Backbone interact. energy: -0.315 local terms energy: -128.165280 where: bonds (distance) C4'-P energy: -16.362 bonds (distance) P-C4' energy: -28.489 flat angles C4'-P-C4' energy: -29.439 flat angles P-C4'-P energy: -18.077 tors. eta vs tors. theta energy: -35.799 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: 1, replica: 3 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -604.692167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.692167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.820613 (E_RNA) where: Base-Base interactions energy: -438.017 where: short stacking energy: -167.391 Base-Backbone interact. energy: -0.001 local terms energy: -166.802880 where: bonds (distance) C4'-P energy: -28.590 bonds (distance) P-C4' energy: -27.208 flat angles C4'-P-C4' energy: -34.119 flat angles P-C4'-P energy: -26.424 tors. eta vs tors. theta energy: -50.461 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: 7 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -597.974659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.974659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.305537 (E_RNA) where: Base-Base interactions energy: -442.257 where: short stacking energy: -171.344 Base-Backbone interact. energy: -0.122 local terms energy: -155.925778 where: bonds (distance) C4'-P energy: -21.230 bonds (distance) P-C4' energy: -28.814 flat angles C4'-P-C4' energy: -31.308 flat angles P-C4'-P energy: -24.318 tors. eta vs tors. theta energy: -50.255 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: 10 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -602.369165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.369165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.542730 (E_RNA) where: Base-Base interactions energy: -434.828 where: short stacking energy: -166.324 Base-Backbone interact. energy: -0.001 local terms energy: -167.713106 where: bonds (distance) C4'-P energy: -22.749 bonds (distance) P-C4' energy: -30.229 flat angles C4'-P-C4' energy: -34.929 flat angles P-C4'-P energy: -27.670 tors. eta vs tors. theta energy: -52.137 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -592.744591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.744591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.348341 (E_RNA) where: Base-Base interactions energy: -431.692 where: short stacking energy: -166.041 Base-Backbone interact. energy: -0.002 local terms energy: -161.654414 where: bonds (distance) C4'-P energy: -24.890 bonds (distance) P-C4' energy: -30.812 flat angles C4'-P-C4' energy: -29.216 flat angles P-C4'-P energy: -25.481 tors. eta vs tors. theta energy: -51.256 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -587.929705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.929705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.253644 (E_RNA) where: Base-Base interactions energy: -433.193 where: short stacking energy: -169.443 Base-Backbone interact. energy: -0.014 local terms energy: -155.194927 where: bonds (distance) C4'-P energy: -27.138 bonds (distance) P-C4' energy: -25.907 flat angles C4'-P-C4' energy: -32.008 flat angles P-C4'-P energy: -19.921 tors. eta vs tors. theta energy: -50.221 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -581.512759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.512759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.665684 (E_RNA) where: Base-Base interactions energy: -427.875 where: short stacking energy: -164.970 Base-Backbone interact. energy: -0.003 local terms energy: -153.788443 where: bonds (distance) C4'-P energy: -26.149 bonds (distance) P-C4' energy: -25.592 flat angles C4'-P-C4' energy: -31.504 flat angles P-C4'-P energy: -22.483 tors. eta vs tors. theta energy: -48.061 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: 174 Temperature: 1.200000 Total energy: -563.400344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.400344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.724180 (E_RNA) where: Base-Base interactions energy: -414.425 where: short stacking energy: -155.682 Base-Backbone interact. energy: -0.003 local terms energy: -149.296401 where: bonds (distance) C4'-P energy: -27.338 bonds (distance) P-C4' energy: -24.319 flat angles C4'-P-C4' energy: -30.646 flat angles P-C4'-P energy: -17.340 tors. eta vs tors. theta energy: -49.654 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: 5 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -554.537005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.537005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.656206 (E_RNA) where: Base-Base interactions energy: -419.427 where: short stacking energy: -160.546 Base-Backbone interact. energy: -0.248 local terms energy: -134.981862 where: bonds (distance) C4'-P energy: -18.272 bonds (distance) P-C4' energy: -23.300 flat angles C4'-P-C4' energy: -25.854 flat angles P-C4'-P energy: -18.991 tors. eta vs tors. theta energy: -48.566 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -544.802072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.802072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.880690 (E_RNA) where: Base-Base interactions energy: -394.867 where: short stacking energy: -152.591 Base-Backbone interact. energy: -0.287 local terms energy: -150.726697 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -26.695 flat angles C4'-P-C4' energy: -30.497 flat angles P-C4'-P energy: -20.386 tors. eta vs tors. theta energy: -46.823 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: 10, replica: 2 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -496.638585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.638585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.527362 (E_RNA) where: Base-Base interactions energy: -381.583 where: short stacking energy: -147.907 Base-Backbone interact. energy: 2.498 local terms energy: -119.442778 where: bonds (distance) C4'-P energy: -24.352 bonds (distance) P-C4' energy: -13.266 flat angles C4'-P-C4' energy: -29.974 flat angles P-C4'-P energy: -14.850 tors. eta vs tors. theta energy: -37.001 Dist. restrs. and SS energy: 1.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -606.451680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.451680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.714047 (E_RNA) where: Base-Base interactions energy: -440.372 where: short stacking energy: -170.347 Base-Backbone interact. energy: -0.002 local terms energy: -166.339400 where: bonds (distance) C4'-P energy: -28.864 bonds (distance) P-C4' energy: -28.179 flat angles C4'-P-C4' energy: -33.519 flat angles P-C4'-P energy: -26.664 tors. eta vs tors. theta energy: -49.113 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: 175 Temperature: 0.950000 Total energy: -603.573123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.573123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.754280 (E_RNA) where: Base-Base interactions energy: -438.744 where: short stacking energy: -171.337 Base-Backbone interact. energy: -0.282 local terms energy: -164.800593 where: bonds (distance) C4'-P energy: -28.044 bonds (distance) P-C4' energy: -28.778 flat angles C4'-P-C4' energy: -29.766 flat angles P-C4'-P energy: -26.376 tors. eta vs tors. theta energy: -51.837 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -596.212408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.212408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.520059 (E_RNA) where: Base-Base interactions energy: -436.398 where: short stacking energy: -168.541 Base-Backbone interact. energy: -0.001 local terms energy: -160.121462 where: bonds (distance) C4'-P energy: -30.205 bonds (distance) P-C4' energy: -26.678 flat angles C4'-P-C4' energy: -29.680 flat angles P-C4'-P energy: -24.197 tors. eta vs tors. theta energy: -49.362 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -574.563670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.563670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.846059 (E_RNA) where: Base-Base interactions energy: -422.351 where: short stacking energy: -160.997 Base-Backbone interact. energy: -0.002 local terms energy: -152.493455 where: bonds (distance) C4'-P energy: -21.864 bonds (distance) P-C4' energy: -26.311 flat angles C4'-P-C4' energy: -32.038 flat angles P-C4'-P energy: -20.961 tors. eta vs tors. theta energy: -51.320 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -585.383103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.383103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.641878 (E_RNA) where: Base-Base interactions energy: -436.755 where: short stacking energy: -169.183 Base-Backbone interact. energy: -0.001 local terms energy: -148.885907 where: bonds (distance) C4'-P energy: -26.569 bonds (distance) P-C4' energy: -21.236 flat angles C4'-P-C4' energy: -25.449 flat angles P-C4'-P energy: -25.950 tors. eta vs tors. theta energy: -49.682 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -572.514208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.514208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.975022 (E_RNA) where: Base-Base interactions energy: -414.842 where: short stacking energy: -158.936 Base-Backbone interact. energy: -0.042 local terms energy: -158.091165 where: bonds (distance) C4'-P energy: -26.565 bonds (distance) P-C4' energy: -26.757 flat angles C4'-P-C4' energy: -32.740 flat angles P-C4'-P energy: -22.288 tors. eta vs tors. theta energy: -49.741 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -564.650158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.650158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.785080 (E_RNA) where: Base-Base interactions energy: -431.642 where: short stacking energy: -161.690 Base-Backbone interact. energy: -0.041 local terms energy: -133.101772 where: bonds (distance) C4'-P energy: -16.336 bonds (distance) P-C4' energy: -24.943 flat angles C4'-P-C4' energy: -28.975 flat angles P-C4'-P energy: -15.605 tors. eta vs tors. theta energy: -47.243 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: 8 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -559.207840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.207840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.438185 (E_RNA) where: Base-Base interactions energy: -410.491 where: short stacking energy: -156.513 Base-Backbone interact. energy: -0.241 local terms energy: -148.706348 where: bonds (distance) C4'-P energy: -13.688 bonds (distance) P-C4' energy: -28.072 flat angles C4'-P-C4' energy: -29.164 flat angles P-C4'-P energy: -27.159 tors. eta vs tors. theta energy: -50.625 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: 9, replica: 5 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -549.103928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.103928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.582341 (E_RNA) where: Base-Base interactions energy: -401.693 where: short stacking energy: -152.371 Base-Backbone interact. energy: -0.535 local terms energy: -147.354351 where: bonds (distance) C4'-P energy: -30.194 bonds (distance) P-C4' energy: -24.238 flat angles C4'-P-C4' energy: -25.681 flat angles P-C4'-P energy: -18.706 tors. eta vs tors. theta energy: -48.535 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: 2 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -486.303054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.303054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.914768 (E_RNA) where: Base-Base interactions energy: -368.154 where: short stacking energy: -136.864 Base-Backbone interact. energy: 1.146 local terms energy: -119.906225 where: bonds (distance) C4'-P energy: -16.863 bonds (distance) P-C4' energy: -24.967 flat angles C4'-P-C4' energy: -20.737 flat angles P-C4'-P energy: -19.542 tors. eta vs tors. theta energy: -37.798 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -610.852988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.852988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.364104 (E_RNA) where: Base-Base interactions energy: -445.936 where: short stacking energy: -174.449 Base-Backbone interact. energy: -0.001 local terms energy: -165.976817 where: bonds (distance) C4'-P energy: -29.451 bonds (distance) P-C4' energy: -29.754 flat angles C4'-P-C4' energy: -29.869 flat angles P-C4'-P energy: -27.098 tors. eta vs tors. theta energy: -49.804 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.550 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -604.465098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.465098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.758083 (E_RNA) where: Base-Base interactions energy: -439.465 where: short stacking energy: -170.691 Base-Backbone interact. energy: -0.001 local terms energy: -165.292334 where: bonds (distance) C4'-P energy: -27.274 bonds (distance) P-C4' energy: -28.020 flat angles C4'-P-C4' energy: -33.124 flat angles P-C4'-P energy: -25.326 tors. eta vs tors. theta energy: -51.548 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -603.202967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.202967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.331660 (E_RNA) where: Base-Base interactions energy: -443.712 where: short stacking energy: -167.259 Base-Backbone interact. energy: -0.122 local terms energy: -159.496984 where: bonds (distance) C4'-P energy: -20.641 bonds (distance) P-C4' energy: -30.522 flat angles C4'-P-C4' energy: -33.206 flat angles P-C4'-P energy: -25.234 tors. eta vs tors. theta energy: -49.894 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -588.718857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.718857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.087471 (E_RNA) where: Base-Base interactions energy: -431.775 where: short stacking energy: -163.315 Base-Backbone interact. energy: -0.001 local terms energy: -157.311034 where: bonds (distance) C4'-P energy: -25.808 bonds (distance) P-C4' energy: -27.032 flat angles C4'-P-C4' energy: -28.611 flat angles P-C4'-P energy: -25.564 tors. eta vs tors. theta energy: -50.296 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -587.720688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.720688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.202332 (E_RNA) where: Base-Base interactions energy: -435.956 where: short stacking energy: -167.548 Base-Backbone interact. energy: -0.886 local terms energy: -151.360176 where: bonds (distance) C4'-P energy: -22.629 bonds (distance) P-C4' energy: -20.495 flat angles C4'-P-C4' energy: -34.480 flat angles P-C4'-P energy: -23.733 tors. eta vs tors. theta energy: -50.024 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: 9 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -566.455042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.455042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.904992 (E_RNA) where: Base-Base interactions energy: -422.677 where: short stacking energy: -156.627 Base-Backbone interact. energy: -0.002 local terms energy: -145.235172 where: bonds (distance) C4'-P energy: -24.111 bonds (distance) P-C4' energy: -29.191 flat angles C4'-P-C4' energy: -24.288 flat angles P-C4'-P energy: -20.446 tors. eta vs tors. theta energy: -47.199 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.010 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -563.303088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.303088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.901256 (E_RNA) where: Base-Base interactions energy: -427.679 where: short stacking energy: -160.551 Base-Backbone interact. energy: -0.002 local terms energy: -136.219600 where: bonds (distance) C4'-P energy: -21.813 bonds (distance) P-C4' energy: -20.336 flat angles C4'-P-C4' energy: -28.119 flat angles P-C4'-P energy: -18.831 tors. eta vs tors. theta energy: -47.121 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: 176 Temperature: 1.250000 Total energy: -564.930374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.930374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.363961 (E_RNA) where: Base-Base interactions energy: -416.211 where: short stacking energy: -161.163 Base-Backbone interact. energy: -0.453 local terms energy: -148.700528 where: bonds (distance) C4'-P energy: -20.315 bonds (distance) P-C4' energy: -26.238 flat angles C4'-P-C4' energy: -30.771 flat angles P-C4'-P energy: -21.992 tors. eta vs tors. theta energy: -49.385 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: 9, replica: 5 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -547.799801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.799801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.057123 (E_RNA) where: Base-Base interactions energy: -407.939 where: short stacking energy: -158.278 Base-Backbone interact. energy: -0.002 local terms energy: -140.116266 where: bonds (distance) C4'-P energy: -26.273 bonds (distance) P-C4' energy: -25.328 flat angles C4'-P-C4' energy: -27.302 flat angles P-C4'-P energy: -14.388 tors. eta vs tors. theta energy: -46.826 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: 2 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -505.579333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.579333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.855635 (E_RNA) where: Base-Base interactions energy: -388.647 where: short stacking energy: -144.925 Base-Backbone interact. energy: 1.950 local terms energy: -119.158590 where: bonds (distance) C4'-P energy: -16.401 bonds (distance) P-C4' energy: -17.614 flat angles C4'-P-C4' energy: -25.732 flat angles P-C4'-P energy: -17.831 tors. eta vs tors. theta energy: -41.580 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: 1, replica: 7 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -609.500851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.500851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.640617 (E_RNA) where: Base-Base interactions energy: -434.390 where: short stacking energy: -167.705 Base-Backbone interact. energy: -0.000 local terms energy: -175.648840 where: bonds (distance) C4'-P energy: -27.782 bonds (distance) P-C4' energy: -33.490 flat angles C4'-P-C4' energy: -35.073 flat angles P-C4'-P energy: -29.748 tors. eta vs tors. theta energy: -49.556 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.399 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -599.090540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.090540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.978976 (E_RNA) where: Base-Base interactions energy: -441.296 where: short stacking energy: -171.676 Base-Backbone interact. energy: -0.001 local terms energy: -158.681467 where: bonds (distance) C4'-P energy: -25.795 bonds (distance) P-C4' energy: -25.249 flat angles C4'-P-C4' energy: -33.732 flat angles P-C4'-P energy: -22.045 tors. eta vs tors. theta energy: -51.860 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -590.881348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.881348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.339964 (E_RNA) where: Base-Base interactions energy: -433.821 where: short stacking energy: -167.860 Base-Backbone interact. energy: -0.241 local terms energy: -157.277263 where: bonds (distance) C4'-P energy: -27.533 bonds (distance) P-C4' energy: -28.800 flat angles C4'-P-C4' energy: -29.483 flat angles P-C4'-P energy: -22.887 tors. eta vs tors. theta energy: -48.574 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: 4, replica: 6 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -587.346514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.346514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.685431 (E_RNA) where: Base-Base interactions energy: -428.632 where: short stacking energy: -168.894 Base-Backbone interact. energy: -0.002 local terms energy: -159.051696 where: bonds (distance) C4'-P energy: -24.930 bonds (distance) P-C4' energy: -26.330 flat angles C4'-P-C4' energy: -32.439 flat angles P-C4'-P energy: -24.413 tors. eta vs tors. theta energy: -50.939 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: 10 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -585.838149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.838149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.416692 (E_RNA) where: Base-Base interactions energy: -421.924 where: short stacking energy: -163.877 Base-Backbone interact. energy: -0.136 local terms energy: -164.356728 where: bonds (distance) C4'-P energy: -27.915 bonds (distance) P-C4' energy: -28.365 flat angles C4'-P-C4' energy: -34.715 flat angles P-C4'-P energy: -23.854 tors. eta vs tors. theta energy: -49.509 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -564.734901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.734901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.041160 (E_RNA) where: Base-Base interactions energy: -411.692 where: short stacking energy: -158.434 Base-Backbone interact. energy: -0.047 local terms energy: -153.301823 where: bonds (distance) C4'-P energy: -27.985 bonds (distance) P-C4' energy: -30.882 flat angles C4'-P-C4' energy: -27.894 flat angles P-C4'-P energy: -20.275 tors. eta vs tors. theta energy: -46.265 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -558.613243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.613243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.018883 (E_RNA) where: Base-Base interactions energy: -420.077 where: short stacking energy: -158.022 Base-Backbone interact. energy: -0.002 local terms energy: -139.111349 where: bonds (distance) C4'-P energy: -28.429 bonds (distance) P-C4' energy: -17.816 flat angles C4'-P-C4' energy: -25.855 flat angles P-C4'-P energy: -19.955 tors. eta vs tors. theta energy: -47.056 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -565.359430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.359430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.759942 (E_RNA) where: Base-Base interactions energy: -416.066 where: short stacking energy: -158.811 Base-Backbone interact. energy: -0.001 local terms energy: -149.692854 where: bonds (distance) C4'-P energy: -17.556 bonds (distance) P-C4' energy: -26.180 flat angles C4'-P-C4' energy: -34.111 flat angles P-C4'-P energy: -21.257 tors. eta vs tors. theta energy: -50.589 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: 9, replica: 5 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -555.307612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.307612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.625189 (E_RNA) where: Base-Base interactions energy: -412.483 where: short stacking energy: -158.526 Base-Backbone interact. energy: -0.582 local terms energy: -142.560422 where: bonds (distance) C4'-P energy: -23.071 bonds (distance) P-C4' energy: -29.235 flat angles C4'-P-C4' energy: -23.999 flat angles P-C4'-P energy: -17.588 tors. eta vs tors. theta energy: -48.666 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: 10, replica: 2 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -485.711835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.711835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.104535 (E_RNA) where: Base-Base interactions energy: -372.904 where: short stacking energy: -134.855 Base-Backbone interact. energy: 0.545 local terms energy: -115.243561 where: bonds (distance) C4'-P energy: -21.788 bonds (distance) P-C4' energy: -20.291 flat angles C4'-P-C4' energy: -24.641 flat angles P-C4'-P energy: -12.660 tors. eta vs tors. theta energy: -35.863 Dist. restrs. and SS energy: 1.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.499 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -619.011141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.011141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.102848 (E_RNA) where: Base-Base interactions energy: -449.611 where: short stacking energy: -173.616 Base-Backbone interact. energy: -0.000 local terms energy: -169.491531 where: bonds (distance) C4'-P energy: -28.814 bonds (distance) P-C4' energy: -29.671 flat angles C4'-P-C4' energy: -34.795 flat angles P-C4'-P energy: -24.900 tors. eta vs tors. theta energy: -51.311 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -597.381219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.381219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.537219 (E_RNA) where: Base-Base interactions energy: -440.440 where: short stacking energy: -173.944 Base-Backbone interact. energy: -0.166 local terms energy: -156.930748 where: bonds (distance) C4'-P energy: -25.437 bonds (distance) P-C4' energy: -24.717 flat angles C4'-P-C4' energy: -31.676 flat angles P-C4'-P energy: -24.535 tors. eta vs tors. theta energy: -50.566 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: 6 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -603.820392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.820392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.938418 (E_RNA) where: Base-Base interactions energy: -441.152 where: short stacking energy: -174.258 Base-Backbone interact. energy: -0.002 local terms energy: -162.784855 where: bonds (distance) C4'-P energy: -26.590 bonds (distance) P-C4' energy: -28.943 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -25.659 tors. eta vs tors. theta energy: -50.756 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: 3 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -586.320436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.320436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.744169 (E_RNA) where: Base-Base interactions energy: -434.382 where: short stacking energy: -165.393 Base-Backbone interact. energy: -0.001 local terms energy: -152.361608 where: bonds (distance) C4'-P energy: -17.203 bonds (distance) P-C4' energy: -32.805 flat angles C4'-P-C4' energy: -29.467 flat angles P-C4'-P energy: -24.731 tors. eta vs tors. theta energy: -48.155 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -581.393804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.393804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.743238 (E_RNA) where: Base-Base interactions energy: -425.094 where: short stacking energy: -161.187 Base-Backbone interact. energy: -0.002 local terms energy: -156.647717 where: bonds (distance) C4'-P energy: -24.979 bonds (distance) P-C4' energy: -28.943 flat angles C4'-P-C4' energy: -29.307 flat angles P-C4'-P energy: -25.308 tors. eta vs tors. theta energy: -48.111 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -581.571081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.571081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.955933 (E_RNA) where: Base-Base interactions energy: -422.874 where: short stacking energy: -166.757 Base-Backbone interact. energy: -0.002 local terms energy: -159.079839 where: bonds (distance) C4'-P energy: -29.055 bonds (distance) P-C4' energy: -26.133 flat angles C4'-P-C4' energy: -30.293 flat angles P-C4'-P energy: -25.328 tors. eta vs tors. theta energy: -48.272 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -562.030396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.030396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.563973 (E_RNA) where: Base-Base interactions energy: -415.975 where: short stacking energy: -152.394 Base-Backbone interact. energy: -0.001 local terms energy: -146.587908 where: bonds (distance) C4'-P energy: -22.411 bonds (distance) P-C4' energy: -26.977 flat angles C4'-P-C4' energy: -25.861 flat angles P-C4'-P energy: -24.198 tors. eta vs tors. theta energy: -47.141 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: 178 Temperature: 1.250000 Total energy: -549.418519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.418519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.539942 (E_RNA) where: Base-Base interactions energy: -406.923 where: short stacking energy: -155.140 Base-Backbone interact. energy: -0.215 local terms energy: -143.402030 where: bonds (distance) C4'-P energy: -21.792 bonds (distance) P-C4' energy: -28.196 flat angles C4'-P-C4' energy: -27.765 flat angles P-C4'-P energy: -19.974 tors. eta vs tors. theta energy: -45.675 Dist. restrs. and SS energy: 1.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -554.044876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.044876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.925063 (E_RNA) where: Base-Base interactions energy: -413.932 where: short stacking energy: -159.930 Base-Backbone interact. energy: -0.001 local terms energy: -140.991441 where: bonds (distance) C4'-P energy: -25.005 bonds (distance) P-C4' energy: -20.254 flat angles C4'-P-C4' energy: -27.678 flat angles P-C4'-P energy: -20.335 tors. eta vs tors. theta energy: -47.720 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -479.301066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.301066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.286508 (E_RNA) where: Base-Base interactions energy: -358.436 where: short stacking energy: -129.446 Base-Backbone interact. energy: 0.785 local terms energy: -124.636212 where: bonds (distance) C4'-P energy: -20.862 bonds (distance) P-C4' energy: -32.832 flat angles C4'-P-C4' energy: -17.302 flat angles P-C4'-P energy: -19.226 tors. eta vs tors. theta energy: -34.414 Dist. restrs. and SS energy: 2.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -613.164046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.164046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.460079 (E_RNA) where: Base-Base interactions energy: -445.919 where: short stacking energy: -173.094 Base-Backbone interact. energy: -0.000 local terms energy: -167.540476 where: bonds (distance) C4'-P energy: -28.412 bonds (distance) P-C4' energy: -23.416 flat angles C4'-P-C4' energy: -34.404 flat angles P-C4'-P energy: -28.481 tors. eta vs tors. theta energy: -52.827 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -597.493319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.493319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.582615 (E_RNA) where: Base-Base interactions energy: -437.822 where: short stacking energy: -166.751 Base-Backbone interact. energy: -0.001 local terms energy: -159.759658 where: bonds (distance) C4'-P energy: -25.398 bonds (distance) P-C4' energy: -28.759 flat angles C4'-P-C4' energy: -32.196 flat angles P-C4'-P energy: -23.490 tors. eta vs tors. theta energy: -49.918 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -599.721301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.721301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.821222 (E_RNA) where: Base-Base interactions energy: -443.722 where: short stacking energy: -173.162 Base-Backbone interact. energy: -0.008 local terms energy: -156.092094 where: bonds (distance) C4'-P energy: -21.013 bonds (distance) P-C4' energy: -29.748 flat angles C4'-P-C4' energy: -33.078 flat angles P-C4'-P energy: -21.717 tors. eta vs tors. theta energy: -50.536 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: 3 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -588.413252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.413252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.807595 (E_RNA) where: Base-Base interactions energy: -428.551 where: short stacking energy: -170.573 Base-Backbone interact. energy: -0.157 local terms energy: -160.099838 where: bonds (distance) C4'-P energy: -22.260 bonds (distance) P-C4' energy: -30.609 flat angles C4'-P-C4' energy: -33.886 flat angles P-C4'-P energy: -22.777 tors. eta vs tors. theta energy: -50.569 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: 4 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -590.301994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.301994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.528564 (E_RNA) where: Base-Base interactions energy: -436.158 where: short stacking energy: -168.707 Base-Backbone interact. energy: -0.001 local terms energy: -154.368644 where: bonds (distance) C4'-P energy: -19.764 bonds (distance) P-C4' energy: -30.689 flat angles C4'-P-C4' energy: -31.620 flat angles P-C4'-P energy: -21.972 tors. eta vs tors. theta energy: -50.323 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: 179 Temperature: 1.150000 Total energy: -569.818207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.818207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.025994 (E_RNA) where: Base-Base interactions energy: -427.129 where: short stacking energy: -161.799 Base-Backbone interact. energy: -0.012 local terms energy: -142.885008 where: bonds (distance) C4'-P energy: -22.347 bonds (distance) P-C4' energy: -28.223 flat angles C4'-P-C4' energy: -25.331 flat angles P-C4'-P energy: -18.449 tors. eta vs tors. theta energy: -48.534 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: 7, replica: 10 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -569.131667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.131667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.001063 (E_RNA) where: Base-Base interactions energy: -414.816 where: short stacking energy: -161.253 Base-Backbone interact. energy: -0.000 local terms energy: -155.184512 where: bonds (distance) C4'-P energy: -27.614 bonds (distance) P-C4' energy: -18.644 flat angles C4'-P-C4' energy: -31.746 flat angles P-C4'-P energy: -24.962 tors. eta vs tors. theta energy: -52.218 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -560.625002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.625002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.845902 (E_RNA) where: Base-Base interactions energy: -416.754 where: short stacking energy: -152.874 Base-Backbone interact. energy: -1.174 local terms energy: -142.918499 where: bonds (distance) C4'-P energy: -17.677 bonds (distance) P-C4' energy: -31.852 flat angles C4'-P-C4' energy: -25.268 flat angles P-C4'-P energy: -25.558 tors. eta vs tors. theta energy: -42.564 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -528.274065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.274065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.674485 (E_RNA) where: Base-Base interactions energy: -403.066 where: short stacking energy: -149.703 Base-Backbone interact. energy: -0.006 local terms energy: -125.602735 where: bonds (distance) C4'-P energy: -21.992 bonds (distance) P-C4' energy: -20.596 flat angles C4'-P-C4' energy: -27.527 flat angles P-C4'-P energy: -9.762 tors. eta vs tors. theta energy: -45.725 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -492.590055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.590055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.401451 (E_RNA) where: Base-Base interactions energy: -370.395 where: short stacking energy: -133.360 Base-Backbone interact. energy: 6.825 local terms energy: -129.831157 where: bonds (distance) C4'-P energy: -24.789 bonds (distance) P-C4' energy: -22.926 flat angles C4'-P-C4' energy: -26.405 flat angles P-C4'-P energy: -16.696 tors. eta vs tors. theta energy: -39.015 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: 1, replica: 1 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -610.712152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.712152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.901572 (E_RNA) where: Base-Base interactions energy: -447.266 where: short stacking energy: -175.599 Base-Backbone interact. energy: -0.211 local terms energy: -163.716924 where: bonds (distance) C4'-P energy: -25.269 bonds (distance) P-C4' energy: -29.473 flat angles C4'-P-C4' energy: -35.505 flat angles P-C4'-P energy: -23.348 tors. eta vs tors. theta energy: -50.121 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -600.262985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.262985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.480468 (E_RNA) where: Base-Base interactions energy: -441.755 where: short stacking energy: -166.577 Base-Backbone interact. energy: -0.001 local terms energy: -158.724485 where: bonds (distance) C4'-P energy: -27.005 bonds (distance) P-C4' energy: -26.247 flat angles C4'-P-C4' energy: -31.277 flat angles P-C4'-P energy: -23.630 tors. eta vs tors. theta energy: -50.566 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -595.226449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.226449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.856868 (E_RNA) where: Base-Base interactions energy: -436.923 where: short stacking energy: -173.167 Base-Backbone interact. energy: -0.001 local terms energy: -158.933407 where: bonds (distance) C4'-P energy: -25.916 bonds (distance) P-C4' energy: -27.325 flat angles C4'-P-C4' energy: -30.949 flat angles P-C4'-P energy: -24.452 tors. eta vs tors. theta energy: -50.291 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: 180 Temperature: 1.050000 Total energy: -594.645717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.645717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.935558 (E_RNA) where: Base-Base interactions energy: -438.096 where: short stacking energy: -175.074 Base-Backbone interact. energy: -0.001 local terms energy: -157.173157 where: bonds (distance) C4'-P energy: -25.659 bonds (distance) P-C4' energy: -26.572 flat angles C4'-P-C4' energy: -34.209 flat angles P-C4'-P energy: -20.980 tors. eta vs tors. theta energy: -49.753 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -583.107450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.107450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.666455 (E_RNA) where: Base-Base interactions energy: -429.029 where: short stacking energy: -167.869 Base-Backbone interact. energy: -0.042 local terms energy: -154.595291 where: bonds (distance) C4'-P energy: -23.682 bonds (distance) P-C4' energy: -28.828 flat angles C4'-P-C4' energy: -31.685 flat angles P-C4'-P energy: -22.228 tors. eta vs tors. theta energy: -48.173 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: 4 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -569.511862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.511862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.727340 (E_RNA) where: Base-Base interactions energy: -424.669 where: short stacking energy: -160.020 Base-Backbone interact. energy: -0.046 local terms energy: -145.012743 where: bonds (distance) C4'-P energy: -17.328 bonds (distance) P-C4' energy: -25.965 flat angles C4'-P-C4' energy: -28.195 flat angles P-C4'-P energy: -23.157 tors. eta vs tors. theta energy: -50.367 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: 10 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -582.983375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.983375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.383621 (E_RNA) where: Base-Base interactions energy: -423.796 where: short stacking energy: -162.248 Base-Backbone interact. energy: -0.044 local terms energy: -159.543571 where: bonds (distance) C4'-P energy: -26.936 bonds (distance) P-C4' energy: -29.946 flat angles C4'-P-C4' energy: -32.901 flat angles P-C4'-P energy: -20.279 tors. eta vs tors. theta energy: -49.483 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: 5 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -556.571151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.571151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.793382 (E_RNA) where: Base-Base interactions energy: -417.425 where: short stacking energy: -158.521 Base-Backbone interact. energy: -0.001 local terms energy: -139.367476 where: bonds (distance) C4'-P energy: -27.412 bonds (distance) P-C4' energy: -17.299 flat angles C4'-P-C4' energy: -23.968 flat angles P-C4'-P energy: -24.190 tors. eta vs tors. theta energy: -46.499 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: 9, replica: 2 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -496.966061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.966061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.277953 (E_RNA) where: Base-Base interactions energy: -378.422 where: short stacking energy: -138.184 Base-Backbone interact. energy: 0.239 local terms energy: -119.094982 where: bonds (distance) C4'-P energy: -17.437 bonds (distance) P-C4' energy: -17.712 flat angles C4'-P-C4' energy: -26.550 flat angles P-C4'-P energy: -19.667 tors. eta vs tors. theta energy: -37.729 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -532.451732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.451732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.951004 (E_RNA) where: Base-Base interactions energy: -410.188 where: short stacking energy: -158.615 Base-Backbone interact. energy: -0.014 local terms energy: -123.618419 where: bonds (distance) C4'-P energy: -19.697 bonds (distance) P-C4' energy: -22.616 flat angles C4'-P-C4' energy: -26.954 flat angles P-C4'-P energy: -9.242 tors. eta vs tors. theta energy: -45.109 Dist. restrs. and SS energy: 0.499 (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: 1 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -604.890733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.890733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.319134 (E_RNA) where: Base-Base interactions energy: -437.845 where: short stacking energy: -172.262 Base-Backbone interact. energy: -0.000 local terms energy: -167.474129 where: bonds (distance) C4'-P energy: -27.644 bonds (distance) P-C4' energy: -27.779 flat angles C4'-P-C4' energy: -34.054 flat angles P-C4'-P energy: -26.762 tors. eta vs tors. theta energy: -51.236 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -593.327229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.327229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.704767 (E_RNA) where: Base-Base interactions energy: -431.976 where: short stacking energy: -167.952 Base-Backbone interact. energy: -0.295 local terms energy: -161.434320 where: bonds (distance) C4'-P energy: -26.742 bonds (distance) P-C4' energy: -28.054 flat angles C4'-P-C4' energy: -33.557 flat angles P-C4'-P energy: -22.502 tors. eta vs tors. theta energy: -50.580 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -599.927215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.927215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.148872 (E_RNA) where: Base-Base interactions energy: -434.850 where: short stacking energy: -167.017 Base-Backbone interact. energy: -0.000 local terms energy: -165.298765 where: bonds (distance) C4'-P energy: -24.573 bonds (distance) P-C4' energy: -26.859 flat angles C4'-P-C4' energy: -33.651 flat angles P-C4'-P energy: -29.347 tors. eta vs tors. theta energy: -50.869 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -592.028894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.028894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.230531 (E_RNA) where: Base-Base interactions energy: -435.892 where: short stacking energy: -165.541 Base-Backbone interact. energy: -0.000 local terms energy: -156.338151 where: bonds (distance) C4'-P energy: -29.552 bonds (distance) P-C4' energy: -19.143 flat angles C4'-P-C4' energy: -34.056 flat angles P-C4'-P energy: -24.567 tors. eta vs tors. theta energy: -49.020 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -591.410949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.410949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.536201 (E_RNA) where: Base-Base interactions energy: -437.189 where: short stacking energy: -173.274 Base-Backbone interact. energy: -0.022 local terms energy: -154.491160 where: bonds (distance) C4'-P energy: -29.010 bonds (distance) P-C4' energy: -24.034 flat angles C4'-P-C4' energy: -32.452 flat angles P-C4'-P energy: -19.625 tors. eta vs tors. theta energy: -49.371 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -581.225564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.225564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.498850 (E_RNA) where: Base-Base interactions energy: -432.261 where: short stacking energy: -162.194 Base-Backbone interact. energy: -0.002 local terms energy: -149.236367 where: bonds (distance) C4'-P energy: -24.144 bonds (distance) P-C4' energy: -22.802 flat angles C4'-P-C4' energy: -29.962 flat angles P-C4'-P energy: -22.702 tors. eta vs tors. theta energy: -49.626 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: 4 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -549.358298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.358298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.434787 (E_RNA) where: Base-Base interactions energy: -414.166 where: short stacking energy: -157.427 Base-Backbone interact. energy: -0.046 local terms energy: -135.223285 where: bonds (distance) C4'-P energy: -21.039 bonds (distance) P-C4' energy: -22.377 flat angles C4'-P-C4' energy: -24.696 flat angles P-C4'-P energy: -20.423 tors. eta vs tors. theta energy: -46.688 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -508.829232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.829232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.568407 (E_RNA) where: Base-Base interactions energy: -374.020 where: short stacking energy: -138.402 Base-Backbone interact. energy: 4.000 local terms energy: -139.549057 where: bonds (distance) C4'-P energy: -27.824 bonds (distance) P-C4' energy: -25.359 flat angles C4'-P-C4' energy: -31.902 flat angles P-C4'-P energy: -14.862 tors. eta vs tors. theta energy: -39.602 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -546.213550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.213550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.965346 (E_RNA) where: Base-Base interactions energy: -404.118 where: short stacking energy: -156.154 Base-Backbone interact. energy: -0.002 local terms energy: -142.846124 where: bonds (distance) C4'-P energy: -19.247 bonds (distance) P-C4' energy: -23.807 flat angles C4'-P-C4' energy: -31.208 flat angles P-C4'-P energy: -20.175 tors. eta vs tors. theta energy: -48.409 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: 181 Temperature: 1.350000 Total energy: -533.892724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.892724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.297400 (E_RNA) where: Base-Base interactions energy: -401.878 where: short stacking energy: -149.783 Base-Backbone interact. energy: -0.008 local terms energy: -132.410516 where: bonds (distance) C4'-P energy: -26.401 bonds (distance) P-C4' energy: -16.527 flat angles C4'-P-C4' energy: -24.108 flat angles P-C4'-P energy: -20.952 tors. eta vs tors. theta energy: -44.422 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: 1, replica: 1 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -616.761733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.761733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.820647 (E_RNA) where: Base-Base interactions energy: -450.230 where: short stacking energy: -179.600 Base-Backbone interact. energy: -0.001 local terms energy: -166.589761 where: bonds (distance) C4'-P energy: -24.504 bonds (distance) P-C4' energy: -27.875 flat angles C4'-P-C4' energy: -34.671 flat angles P-C4'-P energy: -26.798 tors. eta vs tors. theta energy: -52.741 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: 7 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -597.034284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.034284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.178074 (E_RNA) where: Base-Base interactions energy: -442.059 where: short stacking energy: -172.588 Base-Backbone interact. energy: -0.001 local terms energy: -155.118063 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -31.907 flat angles C4'-P-C4' energy: -25.272 flat angles P-C4'-P energy: -25.383 tors. eta vs tors. theta energy: -48.143 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: 6 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -591.626872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.626872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.877136 (E_RNA) where: Base-Base interactions energy: -432.712 where: short stacking energy: -167.418 Base-Backbone interact. energy: -0.002 local terms energy: -159.163100 where: bonds (distance) C4'-P energy: -27.365 bonds (distance) P-C4' energy: -26.709 flat angles C4'-P-C4' energy: -32.949 flat angles P-C4'-P energy: -23.920 tors. eta vs tors. theta energy: -48.221 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: 8 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -588.277209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.277209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.443709 (E_RNA) where: Base-Base interactions energy: -431.460 where: short stacking energy: -168.567 Base-Backbone interact. energy: -0.001 local terms energy: -156.982121 where: bonds (distance) C4'-P energy: -21.331 bonds (distance) P-C4' energy: -30.510 flat angles C4'-P-C4' energy: -28.448 flat angles P-C4'-P energy: -24.490 tors. eta vs tors. theta energy: -52.203 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: 10 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -591.037689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.037689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.372437 (E_RNA) where: Base-Base interactions energy: -437.976 where: short stacking energy: -171.351 Base-Backbone interact. energy: -0.123 local terms energy: -153.273508 where: bonds (distance) C4'-P energy: -24.275 bonds (distance) P-C4' energy: -23.207 flat angles C4'-P-C4' energy: -29.696 flat angles P-C4'-P energy: -24.706 tors. eta vs tors. theta energy: -51.390 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -578.575940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.575940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.943299 (E_RNA) where: Base-Base interactions energy: -421.461 where: short stacking energy: -157.688 Base-Backbone interact. energy: -0.001 local terms energy: -157.481471 where: bonds (distance) C4'-P energy: -19.288 bonds (distance) P-C4' energy: -26.512 flat angles C4'-P-C4' energy: -35.392 flat angles P-C4'-P energy: -25.096 tors. eta vs tors. theta energy: -51.193 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -521.123683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.123683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.515220 (E_RNA) where: Base-Base interactions energy: -384.661 where: short stacking energy: -141.638 Base-Backbone interact. energy: 0.518 local terms energy: -138.371652 where: bonds (distance) C4'-P energy: -29.344 bonds (distance) P-C4' energy: -26.620 flat angles C4'-P-C4' energy: -23.956 flat angles P-C4'-P energy: -19.576 tors. eta vs tors. theta energy: -38.876 Dist. restrs. and SS energy: 1.392 (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: 4 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -565.186664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.186664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.628834 (E_RNA) where: Base-Base interactions energy: -417.804 where: short stacking energy: -160.461 Base-Backbone interact. energy: -0.003 local terms energy: -147.821337 where: bonds (distance) C4'-P energy: -29.161 bonds (distance) P-C4' energy: -19.637 flat angles C4'-P-C4' energy: -28.709 flat angles P-C4'-P energy: -21.682 tors. eta vs tors. theta energy: -48.632 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -546.205527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.205527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.464954 (E_RNA) where: Base-Base interactions energy: -408.334 where: short stacking energy: -152.136 Base-Backbone interact. energy: -0.001 local terms energy: -138.129729 where: bonds (distance) C4'-P energy: -22.654 bonds (distance) P-C4' energy: -17.315 flat angles C4'-P-C4' energy: -28.542 flat angles P-C4'-P energy: -24.277 tors. eta vs tors. theta energy: -45.342 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -547.649740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.649740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.284218 (E_RNA) where: Base-Base interactions energy: -397.986 where: short stacking energy: -149.033 Base-Backbone interact. energy: -0.006 local terms energy: -150.292362 where: bonds (distance) C4'-P energy: -23.452 bonds (distance) P-C4' energy: -24.056 flat angles C4'-P-C4' energy: -32.144 flat angles P-C4'-P energy: -22.140 tors. eta vs tors. theta energy: -48.501 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: 1 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -606.455115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.455115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.532622 (E_RNA) where: Base-Base interactions energy: -435.875 where: short stacking energy: -165.492 Base-Backbone interact. energy: -0.239 local terms energy: -170.419050 where: bonds (distance) C4'-P energy: -26.428 bonds (distance) P-C4' energy: -34.402 flat angles C4'-P-C4' energy: -32.857 flat angles P-C4'-P energy: -24.715 tors. eta vs tors. theta energy: -52.016 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -601.419925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.419925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.644051 (E_RNA) where: Base-Base interactions energy: -434.072 where: short stacking energy: -169.308 Base-Backbone interact. energy: -0.217 local terms energy: -167.355585 where: bonds (distance) C4'-P energy: -31.547 bonds (distance) P-C4' energy: -32.014 flat angles C4'-P-C4' energy: -31.119 flat angles P-C4'-P energy: -23.019 tors. eta vs tors. theta energy: -49.657 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -591.880918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.880918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.961934 (E_RNA) where: Base-Base interactions energy: -438.135 where: short stacking energy: -168.874 Base-Backbone interact. energy: -0.002 local terms energy: -153.825484 where: bonds (distance) C4'-P energy: -24.491 bonds (distance) P-C4' energy: -27.490 flat angles C4'-P-C4' energy: -30.000 flat angles P-C4'-P energy: -21.820 tors. eta vs tors. theta energy: -50.024 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: 4, replica: 10 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -592.344575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.344575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.487760 (E_RNA) where: Base-Base interactions energy: -436.455 where: short stacking energy: -167.515 Base-Backbone interact. energy: -0.003 local terms energy: -156.029466 where: bonds (distance) C4'-P energy: -25.103 bonds (distance) P-C4' energy: -28.096 flat angles C4'-P-C4' energy: -29.505 flat angles P-C4'-P energy: -22.705 tors. eta vs tors. theta energy: -50.620 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -587.745418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.745418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.884110 (E_RNA) where: Base-Base interactions energy: -426.681 where: short stacking energy: -164.959 Base-Backbone interact. energy: -0.001 local terms energy: -161.202168 where: bonds (distance) C4'-P energy: -24.405 bonds (distance) P-C4' energy: -28.388 flat angles C4'-P-C4' energy: -34.432 flat angles P-C4'-P energy: -24.714 tors. eta vs tors. theta energy: -49.263 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -576.422268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.422268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.909955 (E_RNA) where: Base-Base interactions energy: -427.187 where: short stacking energy: -165.298 Base-Backbone interact. energy: -0.290 local terms energy: -149.433357 where: bonds (distance) C4'-P energy: -21.556 bonds (distance) P-C4' energy: -25.674 flat angles C4'-P-C4' energy: -34.285 flat angles P-C4'-P energy: -18.766 tors. eta vs tors. theta energy: -49.152 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -503.839905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.839905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.552441 (E_RNA) where: Base-Base interactions energy: -375.096 where: short stacking energy: -145.888 Base-Backbone interact. energy: 0.309 local terms energy: -133.766175 where: bonds (distance) C4'-P energy: -27.378 bonds (distance) P-C4' energy: -23.483 flat angles C4'-P-C4' energy: -26.482 flat angles P-C4'-P energy: -18.145 tors. eta vs tors. theta energy: -38.279 Dist. restrs. and SS energy: 4.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -558.618515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.618515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.970206 (E_RNA) where: Base-Base interactions energy: -411.360 where: short stacking energy: -158.801 Base-Backbone interact. energy: -0.158 local terms energy: -147.452116 where: bonds (distance) C4'-P energy: -24.039 bonds (distance) P-C4' energy: -22.283 flat angles C4'-P-C4' energy: -28.638 flat angles P-C4'-P energy: -22.515 tors. eta vs tors. theta energy: -49.977 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -554.967459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.967459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.533618 (E_RNA) where: Base-Base interactions energy: -409.313 where: short stacking energy: -164.008 Base-Backbone interact. energy: -0.050 local terms energy: -146.170879 where: bonds (distance) C4'-P energy: -24.015 bonds (distance) P-C4' energy: -24.392 flat angles C4'-P-C4' energy: -27.414 flat angles P-C4'-P energy: -22.640 tors. eta vs tors. theta energy: -47.709 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -545.958637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.958637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.245409 (E_RNA) where: Base-Base interactions energy: -407.039 where: short stacking energy: -147.148 Base-Backbone interact. energy: -0.003 local terms energy: -139.202707 where: bonds (distance) C4'-P energy: -21.408 bonds (distance) P-C4' energy: -27.058 flat angles C4'-P-C4' energy: -25.181 flat angles P-C4'-P energy: -19.003 tors. eta vs tors. theta energy: -46.553 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -612.873083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.873083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.066328 (E_RNA) where: Base-Base interactions energy: -446.228 where: short stacking energy: -172.751 Base-Backbone interact. energy: -0.004 local terms energy: -166.834617 where: bonds (distance) C4'-P energy: -29.374 bonds (distance) P-C4' energy: -28.251 flat angles C4'-P-C4' energy: -31.762 flat angles P-C4'-P energy: -26.907 tors. eta vs tors. theta energy: -50.542 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -614.575859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.575859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.711648 (E_RNA) where: Base-Base interactions energy: -444.808 where: short stacking energy: -170.387 Base-Backbone interact. energy: -0.005 local terms energy: -169.898091 where: bonds (distance) C4'-P energy: -29.117 bonds (distance) P-C4' energy: -28.454 flat angles C4'-P-C4' energy: -35.632 flat angles P-C4'-P energy: -26.596 tors. eta vs tors. theta energy: -50.099 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: 10 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -607.772246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.772246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.986425 (E_RNA) where: Base-Base interactions energy: -434.590 where: short stacking energy: -168.812 Base-Backbone interact. energy: -0.001 local terms energy: -173.395728 where: bonds (distance) C4'-P energy: -30.684 bonds (distance) P-C4' energy: -29.755 flat angles C4'-P-C4' energy: -33.712 flat angles P-C4'-P energy: -27.066 tors. eta vs tors. theta energy: -52.178 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -599.891045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.891045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.003869 (E_RNA) where: Base-Base interactions energy: -436.966 where: short stacking energy: -169.280 Base-Backbone interact. energy: -0.010 local terms energy: -163.027195 where: bonds (distance) C4'-P energy: -25.401 bonds (distance) P-C4' energy: -28.416 flat angles C4'-P-C4' energy: -35.198 flat angles P-C4'-P energy: -23.368 tors. eta vs tors. theta energy: -50.644 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -575.072901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.072901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.623057 (E_RNA) where: Base-Base interactions energy: -421.430 where: short stacking energy: -158.320 Base-Backbone interact. energy: -0.041 local terms energy: -154.151809 where: bonds (distance) C4'-P energy: -24.054 bonds (distance) P-C4' energy: -27.266 flat angles C4'-P-C4' energy: -25.564 flat angles P-C4'-P energy: -25.810 tors. eta vs tors. theta energy: -51.458 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -582.409816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.409816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.606883 (E_RNA) where: Base-Base interactions energy: -424.436 where: short stacking energy: -160.806 Base-Backbone interact. energy: -0.011 local terms energy: -158.159881 where: bonds (distance) C4'-P energy: -22.880 bonds (distance) P-C4' energy: -29.784 flat angles C4'-P-C4' energy: -33.534 flat angles P-C4'-P energy: -22.539 tors. eta vs tors. theta energy: -49.422 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -573.195726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.195726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.612967 (E_RNA) where: Base-Base interactions energy: -424.846 where: short stacking energy: -164.022 Base-Backbone interact. energy: -0.007 local terms energy: -148.760751 where: bonds (distance) C4'-P energy: -21.755 bonds (distance) P-C4' energy: -32.294 flat angles C4'-P-C4' energy: -25.529 flat angles P-C4'-P energy: -18.458 tors. eta vs tors. theta energy: -50.724 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: 2 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -493.243328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.243328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.325058 (E_RNA) where: Base-Base interactions energy: -362.028 where: short stacking energy: -131.296 Base-Backbone interact. energy: -1.353 local terms energy: -132.703046 where: bonds (distance) C4'-P energy: -28.780 bonds (distance) P-C4' energy: -23.988 flat angles C4'-P-C4' energy: -25.836 flat angles P-C4'-P energy: -19.515 tors. eta vs tors. theta energy: -34.584 Dist. restrs. and SS energy: 2.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.759 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -555.899354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.899354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.453237 (E_RNA) where: Base-Base interactions energy: -408.498 where: short stacking energy: -158.732 Base-Backbone interact. energy: -0.002 local terms energy: -147.952756 where: bonds (distance) C4'-P energy: -23.283 bonds (distance) P-C4' energy: -19.020 flat angles C4'-P-C4' energy: -30.808 flat angles P-C4'-P energy: -23.793 tors. eta vs tors. theta energy: -51.049 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: 10, replica: 5 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -537.933144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.933144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.339344 (E_RNA) where: Base-Base interactions energy: -419.814 where: short stacking energy: -155.436 Base-Backbone interact. energy: -0.010 local terms energy: -118.515243 where: bonds (distance) C4'-P energy: -12.259 bonds (distance) P-C4' energy: -17.095 flat angles C4'-P-C4' energy: -23.403 flat angles P-C4'-P energy: -19.987 tors. eta vs tors. theta energy: -45.771 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -614.022245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.022245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.225255 (E_RNA) where: Base-Base interactions energy: -443.736 where: short stacking energy: -167.971 Base-Backbone interact. energy: -0.000 local terms energy: -170.488868 where: bonds (distance) C4'-P energy: -26.554 bonds (distance) P-C4' energy: -33.142 flat angles C4'-P-C4' energy: -34.788 flat angles P-C4'-P energy: -24.782 tors. eta vs tors. theta energy: -51.223 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: 2, replica: 10 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -603.647411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.647411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.735528 (E_RNA) where: Base-Base interactions energy: -439.088 where: short stacking energy: -168.898 Base-Backbone interact. energy: -0.000 local terms energy: -164.646770 where: bonds (distance) C4'-P energy: -29.441 bonds (distance) P-C4' energy: -31.758 flat angles C4'-P-C4' energy: -30.454 flat angles P-C4'-P energy: -21.175 tors. eta vs tors. theta energy: -51.819 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: 1 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -605.831204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.831204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.040115 (E_RNA) where: Base-Base interactions energy: -445.569 where: short stacking energy: -174.508 Base-Backbone interact. energy: -0.042 local terms energy: -160.429629 where: bonds (distance) C4'-P energy: -27.975 bonds (distance) P-C4' energy: -26.007 flat angles C4'-P-C4' energy: -31.762 flat angles P-C4'-P energy: -23.880 tors. eta vs tors. theta energy: -50.807 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: 4, replica: 8 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -589.722006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.722006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.837697 (E_RNA) where: Base-Base interactions energy: -439.971 where: short stacking energy: -170.775 Base-Backbone interact. energy: -0.002 local terms energy: -150.082830 where: bonds (distance) C4'-P energy: -19.698 bonds (distance) P-C4' energy: -26.998 flat angles C4'-P-C4' energy: -31.983 flat angles P-C4'-P energy: -21.384 tors. eta vs tors. theta energy: -50.020 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.218 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -586.959081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.959081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.220977 (E_RNA) where: Base-Base interactions energy: -433.990 where: short stacking energy: -170.717 Base-Backbone interact. energy: -0.008 local terms energy: -153.222435 where: bonds (distance) C4'-P energy: -27.392 bonds (distance) P-C4' energy: -24.674 flat angles C4'-P-C4' energy: -31.385 flat angles P-C4'-P energy: -22.217 tors. eta vs tors. theta energy: -47.554 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -579.707167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.707167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.937215 (E_RNA) where: Base-Base interactions energy: -423.591 where: short stacking energy: -162.140 Base-Backbone interact. energy: 0.486 local terms energy: -156.831509 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -23.830 flat angles C4'-P-C4' energy: -36.848 flat angles P-C4'-P energy: -21.122 tors. eta vs tors. theta energy: -50.313 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: 3 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -574.550582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.550582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.871220 (E_RNA) where: Base-Base interactions energy: -428.789 where: short stacking energy: -167.017 Base-Backbone interact. energy: -0.002 local terms energy: -146.080219 where: bonds (distance) C4'-P energy: -18.082 bonds (distance) P-C4' energy: -25.690 flat angles C4'-P-C4' energy: -32.593 flat angles P-C4'-P energy: -20.725 tors. eta vs tors. theta energy: -48.990 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -564.267119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.267119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.668208 (E_RNA) where: Base-Base interactions energy: -423.640 where: short stacking energy: -161.575 Base-Backbone interact. energy: -0.004 local terms energy: -141.024305 where: bonds (distance) C4'-P energy: -26.078 bonds (distance) P-C4' energy: -23.328 flat angles C4'-P-C4' energy: -29.532 flat angles P-C4'-P energy: -13.951 tors. eta vs tors. theta energy: -48.135 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: 9, replica: 2 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -503.333295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.333295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.084532 (E_RNA) where: Base-Base interactions energy: -389.705 where: short stacking energy: -145.801 Base-Backbone interact. energy: 0.099 local terms energy: -114.477836 where: bonds (distance) C4'-P energy: -10.948 bonds (distance) P-C4' energy: -24.615 flat angles C4'-P-C4' energy: -23.469 flat angles P-C4'-P energy: -20.532 tors. eta vs tors. theta energy: -34.913 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: 10, replica: 5 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -546.489462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.489462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.074544 (E_RNA) where: Base-Base interactions energy: -397.428 where: short stacking energy: -153.029 Base-Backbone interact. energy: -0.069 local terms energy: -149.577644 where: bonds (distance) C4'-P energy: -29.075 bonds (distance) P-C4' energy: -26.513 flat angles C4'-P-C4' energy: -27.645 flat angles P-C4'-P energy: -19.374 tors. eta vs tors. theta energy: -46.970 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -610.049542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.049542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.099703 (E_RNA) where: Base-Base interactions energy: -446.323 where: short stacking energy: -174.475 Base-Backbone interact. energy: -0.007 local terms energy: -163.769285 where: bonds (distance) C4'-P energy: -31.568 bonds (distance) P-C4' energy: -23.588 flat angles C4'-P-C4' energy: -31.936 flat angles P-C4'-P energy: -25.257 tors. eta vs tors. theta energy: -51.420 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -607.504822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.504822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.669769 (E_RNA) where: Base-Base interactions energy: -437.905 where: short stacking energy: -171.603 Base-Backbone interact. energy: -0.013 local terms energy: -169.751872 where: bonds (distance) C4'-P energy: -31.575 bonds (distance) P-C4' energy: -29.654 flat angles C4'-P-C4' energy: -32.028 flat angles P-C4'-P energy: -26.132 tors. eta vs tors. theta energy: -50.364 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -592.161805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.161805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.502556 (E_RNA) where: Base-Base interactions energy: -431.382 where: short stacking energy: -168.629 Base-Backbone interact. energy: -0.122 local terms energy: -162.097318 where: bonds (distance) C4'-P energy: -24.683 bonds (distance) P-C4' energy: -31.476 flat angles C4'-P-C4' energy: -30.780 flat angles P-C4'-P energy: -25.131 tors. eta vs tors. theta energy: -50.027 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.099 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -596.546218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.546218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.792073 (E_RNA) where: Base-Base interactions energy: -435.427 where: short stacking energy: -168.296 Base-Backbone interact. energy: -0.011 local terms energy: -161.353354 where: bonds (distance) C4'-P energy: -28.163 bonds (distance) P-C4' energy: -28.659 flat angles C4'-P-C4' energy: -30.761 flat angles P-C4'-P energy: -24.246 tors. eta vs tors. theta energy: -49.524 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: 9 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -586.582166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.582166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.835622 (E_RNA) where: Base-Base interactions energy: -434.662 where: short stacking energy: -171.514 Base-Backbone interact. energy: -0.013 local terms energy: -152.160943 where: bonds (distance) C4'-P energy: -24.246 bonds (distance) P-C4' energy: -23.827 flat angles C4'-P-C4' energy: -32.214 flat angles P-C4'-P energy: -22.281 tors. eta vs tors. theta energy: -49.593 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: 6, replica: 7 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -587.634145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.634145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.763181 (E_RNA) where: Base-Base interactions energy: -439.175 where: short stacking energy: -168.042 Base-Backbone interact. energy: -0.002 local terms energy: -148.586123 where: bonds (distance) C4'-P energy: -21.576 bonds (distance) P-C4' energy: -25.238 flat angles C4'-P-C4' energy: -31.810 flat angles P-C4'-P energy: -22.834 tors. eta vs tors. theta energy: -47.129 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -556.266331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.266331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.474804 (E_RNA) where: Base-Base interactions energy: -418.536 where: short stacking energy: -155.481 Base-Backbone interact. energy: -0.016 local terms energy: -137.922975 where: bonds (distance) C4'-P energy: -20.150 bonds (distance) P-C4' energy: -23.091 flat angles C4'-P-C4' energy: -27.852 flat angles P-C4'-P energy: -20.443 tors. eta vs tors. theta energy: -46.387 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: 8, replica: 3 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -576.030487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.030487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.257712 (E_RNA) where: Base-Base interactions energy: -428.810 where: short stacking energy: -161.273 Base-Backbone interact. energy: -0.001 local terms energy: -147.446955 where: bonds (distance) C4'-P energy: -25.318 bonds (distance) P-C4' energy: -26.523 flat angles C4'-P-C4' energy: -25.957 flat angles P-C4'-P energy: -23.861 tors. eta vs tors. theta energy: -45.787 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: 9, replica: 5 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -557.962322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.962322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.517777 (E_RNA) where: Base-Base interactions energy: -421.088 where: short stacking energy: -159.335 Base-Backbone interact. energy: -0.005 local terms energy: -137.425471 where: bonds (distance) C4'-P energy: -22.832 bonds (distance) P-C4' energy: -25.647 flat angles C4'-P-C4' energy: -24.420 flat angles P-C4'-P energy: -15.308 tors. eta vs tors. theta energy: -49.219 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -482.061256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.061256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.390822 (E_RNA) where: Base-Base interactions energy: -366.446 where: short stacking energy: -142.829 Base-Backbone interact. energy: 4.478 local terms energy: -122.563709 where: bonds (distance) C4'-P energy: -24.094 bonds (distance) P-C4' energy: -24.679 flat angles C4'-P-C4' energy: -28.630 flat angles P-C4'-P energy: -7.433 tors. eta vs tors. theta energy: -37.727 Dist. restrs. and SS energy: 1.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.141 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -606.120019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.120019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.355988 (E_RNA) where: Base-Base interactions energy: -439.177 where: short stacking energy: -167.607 Base-Backbone interact. energy: -0.001 local terms energy: -167.177353 where: bonds (distance) C4'-P energy: -27.591 bonds (distance) P-C4' energy: -33.983 flat angles C4'-P-C4' energy: -30.604 flat angles P-C4'-P energy: -24.480 tors. eta vs tors. theta energy: -50.519 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -595.262197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.262197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.354629 (E_RNA) where: Base-Base interactions energy: -438.529 where: short stacking energy: -168.468 Base-Backbone interact. energy: -0.002 local terms energy: -156.823406 where: bonds (distance) C4'-P energy: -27.244 bonds (distance) P-C4' energy: -22.734 flat angles C4'-P-C4' energy: -33.296 flat angles P-C4'-P energy: -23.763 tors. eta vs tors. theta energy: -49.786 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: 187 Temperature: 1.000000 Total energy: -602.196665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.196665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.413412 (E_RNA) where: Base-Base interactions energy: -442.862 where: short stacking energy: -174.338 Base-Backbone interact. energy: -0.001 local terms energy: -159.550260 where: bonds (distance) C4'-P energy: -27.306 bonds (distance) P-C4' energy: -21.938 flat angles C4'-P-C4' energy: -32.086 flat angles P-C4'-P energy: -29.116 tors. eta vs tors. theta energy: -49.104 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: 187 Temperature: 1.050000 Total energy: -593.541113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.541113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.761398 (E_RNA) where: Base-Base interactions energy: -436.701 where: short stacking energy: -168.388 Base-Backbone interact. energy: -0.001 local terms energy: -157.059256 where: bonds (distance) C4'-P energy: -22.269 bonds (distance) P-C4' energy: -28.368 flat angles C4'-P-C4' energy: -27.602 flat angles P-C4'-P energy: -28.837 tors. eta vs tors. theta energy: -49.983 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -591.629670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.629670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.794836 (E_RNA) where: Base-Base interactions energy: -439.929 where: short stacking energy: -169.846 Base-Backbone interact. energy: -0.001 local terms energy: -151.865616 where: bonds (distance) C4'-P energy: -21.167 bonds (distance) P-C4' energy: -26.572 flat angles C4'-P-C4' energy: -31.720 flat angles P-C4'-P energy: -21.622 tors. eta vs tors. theta energy: -50.785 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -557.214809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.214809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.470285 (E_RNA) where: Base-Base interactions energy: -418.859 where: short stacking energy: -158.547 Base-Backbone interact. energy: -0.041 local terms energy: -138.569989 where: bonds (distance) C4'-P energy: -21.424 bonds (distance) P-C4' energy: -17.176 flat angles C4'-P-C4' energy: -29.653 flat angles P-C4'-P energy: -22.790 tors. eta vs tors. theta energy: -47.527 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: 7 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -567.935832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.935832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.165441 (E_RNA) where: Base-Base interactions energy: -420.370 where: short stacking energy: -163.357 Base-Backbone interact. energy: -0.008 local terms energy: -147.788322 where: bonds (distance) C4'-P energy: -25.315 bonds (distance) P-C4' energy: -21.190 flat angles C4'-P-C4' energy: -29.413 flat angles P-C4'-P energy: -22.270 tors. eta vs tors. theta energy: -49.600 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -550.626257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.626257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.486371 (E_RNA) where: Base-Base interactions energy: -403.617 where: short stacking energy: -153.188 Base-Backbone interact. energy: -0.042 local terms energy: -147.827166 where: bonds (distance) C4'-P energy: -23.536 bonds (distance) P-C4' energy: -21.629 flat angles C4'-P-C4' energy: -33.355 flat angles P-C4'-P energy: -22.727 tors. eta vs tors. theta energy: -46.580 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -574.164322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.164322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.129141 (E_RNA) where: Base-Base interactions energy: -418.127 where: short stacking energy: -162.718 Base-Backbone interact. energy: -0.047 local terms energy: -156.955370 where: bonds (distance) C4'-P energy: -26.198 bonds (distance) P-C4' energy: -26.814 flat angles C4'-P-C4' energy: -30.987 flat angles P-C4'-P energy: -23.426 tors. eta vs tors. theta energy: -49.531 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -501.215394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.215394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.321370 (E_RNA) where: Base-Base interactions energy: -360.611 where: short stacking energy: -127.553 Base-Backbone interact. energy: 0.601 local terms energy: -142.417266 where: bonds (distance) C4'-P energy: -22.066 bonds (distance) P-C4' energy: -28.472 flat angles C4'-P-C4' energy: -32.553 flat angles P-C4'-P energy: -21.128 tors. eta vs tors. theta energy: -38.198 Dist. restrs. and SS energy: 1.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -600.855457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.855457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.059575 (E_RNA) where: Base-Base interactions energy: -443.014 where: short stacking energy: -167.094 Base-Backbone interact. energy: -0.001 local terms energy: -158.044229 where: bonds (distance) C4'-P energy: -21.767 bonds (distance) P-C4' energy: -27.480 flat angles C4'-P-C4' energy: -32.233 flat angles P-C4'-P energy: -26.264 tors. eta vs tors. theta energy: -50.300 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: 6 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -598.396288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.396288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.496498 (E_RNA) where: Base-Base interactions energy: -436.562 where: short stacking energy: -166.726 Base-Backbone interact. energy: -0.001 local terms energy: -161.933653 where: bonds (distance) C4'-P energy: -27.771 bonds (distance) P-C4' energy: -31.123 flat angles C4'-P-C4' energy: -28.172 flat angles P-C4'-P energy: -25.099 tors. eta vs tors. theta energy: -49.768 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -596.504582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.504582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.944996 (E_RNA) where: Base-Base interactions energy: -434.681 where: short stacking energy: -167.345 Base-Backbone interact. energy: -0.017 local terms energy: -162.247443 where: bonds (distance) C4'-P energy: -31.270 bonds (distance) P-C4' energy: -24.170 flat angles C4'-P-C4' energy: -32.607 flat angles P-C4'-P energy: -23.504 tors. eta vs tors. theta energy: -50.696 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -594.746583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.746583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.900273 (E_RNA) where: Base-Base interactions energy: -441.295 where: short stacking energy: -172.766 Base-Backbone interact. energy: -0.631 local terms energy: -152.974899 where: bonds (distance) C4'-P energy: -24.901 bonds (distance) P-C4' energy: -21.993 flat angles C4'-P-C4' energy: -29.843 flat angles P-C4'-P energy: -25.564 tors. eta vs tors. theta energy: -50.674 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: 4 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -575.944487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.944487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.305508 (E_RNA) where: Base-Base interactions energy: -425.775 where: short stacking energy: -159.674 Base-Backbone interact. energy: -0.002 local terms energy: -150.528355 where: bonds (distance) C4'-P energy: -19.604 bonds (distance) P-C4' energy: -31.671 flat angles C4'-P-C4' energy: -31.269 flat angles P-C4'-P energy: -21.871 tors. eta vs tors. theta energy: -46.113 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: 1 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -585.924069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.924069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.119643 (E_RNA) where: Base-Base interactions energy: -430.226 where: short stacking energy: -164.141 Base-Backbone interact. energy: -0.290 local terms energy: -155.603069 where: bonds (distance) C4'-P energy: -24.880 bonds (distance) P-C4' energy: -21.429 flat angles C4'-P-C4' energy: -33.583 flat angles P-C4'-P energy: -24.392 tors. eta vs tors. theta energy: -51.318 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -561.385505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.385505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.622938 (E_RNA) where: Base-Base interactions energy: -414.979 where: short stacking energy: -157.036 Base-Backbone interact. energy: 0.069 local terms energy: -146.713191 where: bonds (distance) C4'-P energy: -18.617 bonds (distance) P-C4' energy: -27.831 flat angles C4'-P-C4' energy: -30.715 flat angles P-C4'-P energy: -20.808 tors. eta vs tors. theta energy: -48.743 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -563.133128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.133128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.467437 (E_RNA) where: Base-Base interactions energy: -415.747 where: short stacking energy: -158.720 Base-Backbone interact. energy: -0.001 local terms energy: -147.718863 where: bonds (distance) C4'-P energy: -26.036 bonds (distance) P-C4' energy: -21.890 flat angles C4'-P-C4' energy: -29.749 flat angles P-C4'-P energy: -21.257 tors. eta vs tors. theta energy: -48.787 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -553.285293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.285293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.754108 (E_RNA) where: Base-Base interactions energy: -422.047 where: short stacking energy: -162.051 Base-Backbone interact. energy: -0.281 local terms energy: -131.470656 where: bonds (distance) C4'-P energy: -22.208 bonds (distance) P-C4' energy: -18.471 flat angles C4'-P-C4' energy: -27.821 flat angles P-C4'-P energy: -16.475 tors. eta vs tors. theta energy: -46.496 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -490.879670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.879670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.500920 (E_RNA) where: Base-Base interactions energy: -363.643 where: short stacking energy: -134.626 Base-Backbone interact. energy: 3.695 local terms energy: -134.401744 where: bonds (distance) C4'-P energy: -20.751 bonds (distance) P-C4' energy: -25.130 flat angles C4'-P-C4' energy: -29.898 flat angles P-C4'-P energy: -18.225 tors. eta vs tors. theta energy: -40.398 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.849 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -599.676190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.676190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.027900 (E_RNA) where: Base-Base interactions energy: -444.646 where: short stacking energy: -170.564 Base-Backbone interact. energy: -0.041 local terms energy: -155.340225 where: bonds (distance) C4'-P energy: -23.332 bonds (distance) P-C4' energy: -27.145 flat angles C4'-P-C4' energy: -31.911 flat angles P-C4'-P energy: -21.212 tors. eta vs tors. theta energy: -51.740 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -599.916326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.916326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.289105 (E_RNA) where: Base-Base interactions energy: -439.150 where: short stacking energy: -168.856 Base-Backbone interact. energy: -0.015 local terms energy: -161.124266 where: bonds (distance) C4'-P energy: -30.775 bonds (distance) P-C4' energy: -27.408 flat angles C4'-P-C4' energy: -29.077 flat angles P-C4'-P energy: -23.769 tors. eta vs tors. theta energy: -50.094 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -601.803708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.803708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.100931 (E_RNA) where: Base-Base interactions energy: -444.412 where: short stacking energy: -173.368 Base-Backbone interact. energy: -0.002 local terms energy: -157.686465 where: bonds (distance) C4'-P energy: -23.465 bonds (distance) P-C4' energy: -29.921 flat angles C4'-P-C4' energy: -31.605 flat angles P-C4'-P energy: -22.898 tors. eta vs tors. theta energy: -49.797 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: 9 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -590.718011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.718011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.209728 (E_RNA) where: Base-Base interactions energy: -435.166 where: short stacking energy: -166.478 Base-Backbone interact. energy: -0.001 local terms energy: -156.043432 where: bonds (distance) C4'-P energy: -28.776 bonds (distance) P-C4' energy: -19.170 flat angles C4'-P-C4' energy: -32.142 flat angles P-C4'-P energy: -24.532 tors. eta vs tors. theta energy: -51.423 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -587.051440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.051440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.256739 (E_RNA) where: Base-Base interactions energy: -436.361 where: short stacking energy: -168.362 Base-Backbone interact. energy: -0.001 local terms energy: -150.895008 where: bonds (distance) C4'-P energy: -23.251 bonds (distance) P-C4' energy: -28.192 flat angles C4'-P-C4' energy: -29.631 flat angles P-C4'-P energy: -22.049 tors. eta vs tors. theta energy: -47.772 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: 5 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -577.629182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.629182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.802093 (E_RNA) where: Base-Base interactions energy: -432.988 where: short stacking energy: -165.142 Base-Backbone interact. energy: -0.044 local terms energy: -144.769631 where: bonds (distance) C4'-P energy: -21.414 bonds (distance) P-C4' energy: -23.931 flat angles C4'-P-C4' energy: -30.522 flat angles P-C4'-P energy: -19.732 tors. eta vs tors. theta energy: -49.170 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -570.691979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.691979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.940566 (E_RNA) where: Base-Base interactions energy: -422.160 where: short stacking energy: -159.930 Base-Backbone interact. energy: -0.220 local terms energy: -148.560115 where: bonds (distance) C4'-P energy: -19.070 bonds (distance) P-C4' energy: -26.601 flat angles C4'-P-C4' energy: -30.621 flat angles P-C4'-P energy: -21.628 tors. eta vs tors. theta energy: -50.640 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -565.917429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.917429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.501142 (E_RNA) where: Base-Base interactions energy: -419.661 where: short stacking energy: -157.073 Base-Backbone interact. energy: -0.136 local terms energy: -147.741407 where: bonds (distance) C4'-P energy: -22.790 bonds (distance) P-C4' energy: -27.529 flat angles C4'-P-C4' energy: -32.748 flat angles P-C4'-P energy: -16.677 tors. eta vs tors. theta energy: -47.997 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.037 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -539.863615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.863615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.360415 (E_RNA) where: Base-Base interactions energy: -408.908 where: short stacking energy: -151.513 Base-Backbone interact. energy: -0.007 local terms energy: -131.882398 where: bonds (distance) C4'-P energy: -17.752 bonds (distance) P-C4' energy: -20.340 flat angles C4'-P-C4' energy: -28.028 flat angles P-C4'-P energy: -17.900 tors. eta vs tors. theta energy: -47.862 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.437 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -482.793539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.793539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.223705 (E_RNA) where: Base-Base interactions energy: -356.075 where: short stacking energy: -126.806 Base-Backbone interact. energy: 2.532 local terms energy: -132.680236 where: bonds (distance) C4'-P energy: -23.079 bonds (distance) P-C4' energy: -25.347 flat angles C4'-P-C4' energy: -27.080 flat angles P-C4'-P energy: -19.679 tors. eta vs tors. theta energy: -37.495 Dist. restrs. and SS energy: 3.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -604.388037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.388037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.606333 (E_RNA) where: Base-Base interactions energy: -443.637 where: short stacking energy: -169.297 Base-Backbone interact. energy: -0.001 local terms energy: -160.969056 where: bonds (distance) C4'-P energy: -28.085 bonds (distance) P-C4' energy: -28.618 flat angles C4'-P-C4' energy: -31.046 flat angles P-C4'-P energy: -23.707 tors. eta vs tors. theta energy: -49.513 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -599.538765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.538765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.675495 (E_RNA) where: Base-Base interactions energy: -448.822 where: short stacking energy: -171.187 Base-Backbone interact. energy: -0.001 local terms energy: -151.603629 where: bonds (distance) C4'-P energy: -26.156 bonds (distance) P-C4' energy: -20.674 flat angles C4'-P-C4' energy: -29.925 flat angles P-C4'-P energy: -24.672 tors. eta vs tors. theta energy: -50.176 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.751 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -599.084014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.084014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.197898 (E_RNA) where: Base-Base interactions energy: -438.344 where: short stacking energy: -165.381 Base-Backbone interact. energy: -0.001 local terms energy: -160.852955 where: bonds (distance) C4'-P energy: -30.606 bonds (distance) P-C4' energy: -25.631 flat angles C4'-P-C4' energy: -31.799 flat angles P-C4'-P energy: -24.332 tors. eta vs tors. theta energy: -48.486 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -583.565609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.565609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.013201 (E_RNA) where: Base-Base interactions energy: -428.267 where: short stacking energy: -160.310 Base-Backbone interact. energy: -0.002 local terms energy: -155.744054 where: bonds (distance) C4'-P energy: -29.252 bonds (distance) P-C4' energy: -20.607 flat angles C4'-P-C4' energy: -28.513 flat angles P-C4'-P energy: -26.400 tors. eta vs tors. theta energy: -50.972 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -583.831861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.831861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.035222 (E_RNA) where: Base-Base interactions energy: -424.415 where: short stacking energy: -164.696 Base-Backbone interact. energy: -0.003 local terms energy: -159.617274 where: bonds (distance) C4'-P energy: -26.322 bonds (distance) P-C4' energy: -28.206 flat angles C4'-P-C4' energy: -33.605 flat angles P-C4'-P energy: -21.391 tors. eta vs tors. theta energy: -50.094 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: 190 Temperature: 1.150000 Total energy: -586.442770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.442770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.591536 (E_RNA) where: Base-Base interactions energy: -438.320 where: short stacking energy: -170.078 Base-Backbone interact. energy: -0.001 local terms energy: -148.271098 where: bonds (distance) C4'-P energy: -17.763 bonds (distance) P-C4' energy: -25.363 flat angles C4'-P-C4' energy: -29.047 flat angles P-C4'-P energy: -26.577 tors. eta vs tors. theta energy: -49.521 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -572.288818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.288818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.689142 (E_RNA) where: Base-Base interactions energy: -424.522 where: short stacking energy: -160.021 Base-Backbone interact. energy: -0.001 local terms energy: -148.166282 where: bonds (distance) C4'-P energy: -24.782 bonds (distance) P-C4' energy: -23.994 flat angles C4'-P-C4' energy: -29.251 flat angles P-C4'-P energy: -20.341 tors. eta vs tors. theta energy: -49.798 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: 3 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -569.854050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.854050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.248750 (E_RNA) where: Base-Base interactions energy: -423.514 where: short stacking energy: -164.662 Base-Backbone interact. energy: -0.004 local terms energy: -146.731215 where: bonds (distance) C4'-P energy: -23.774 bonds (distance) P-C4' energy: -23.054 flat angles C4'-P-C4' energy: -31.432 flat angles P-C4'-P energy: -18.198 tors. eta vs tors. theta energy: -50.273 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: 9, replica: 7 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -538.671288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.671288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.022472 (E_RNA) where: Base-Base interactions energy: -406.186 where: short stacking energy: -149.261 Base-Backbone interact. energy: -0.014 local terms energy: -132.822606 where: bonds (distance) C4'-P energy: -21.842 bonds (distance) P-C4' energy: -21.671 flat angles C4'-P-C4' energy: -25.870 flat angles P-C4'-P energy: -21.033 tors. eta vs tors. theta energy: -42.406 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -484.075034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.075034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.504129 (E_RNA) where: Base-Base interactions energy: -360.514 where: short stacking energy: -131.580 Base-Backbone interact. energy: -0.130 local terms energy: -124.859681 where: bonds (distance) C4'-P energy: -22.347 bonds (distance) P-C4' energy: -24.277 flat angles C4'-P-C4' energy: -26.785 flat angles P-C4'-P energy: -18.397 tors. eta vs tors. theta energy: -33.053 Dist. restrs. and SS energy: 1.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -615.128475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.128475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.330035 (E_RNA) where: Base-Base interactions energy: -447.913 where: short stacking energy: -173.341 Base-Backbone interact. energy: -0.003 local terms energy: -167.414730 where: bonds (distance) C4'-P energy: -34.196 bonds (distance) P-C4' energy: -27.838 flat angles C4'-P-C4' energy: -29.135 flat angles P-C4'-P energy: -23.076 tors. eta vs tors. theta energy: -53.170 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -594.435927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.435927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.792274 (E_RNA) where: Base-Base interactions energy: -439.867 where: short stacking energy: -171.961 Base-Backbone interact. energy: -0.000 local terms energy: -155.453730 where: bonds (distance) C4'-P energy: -18.780 bonds (distance) P-C4' energy: -27.205 flat angles C4'-P-C4' energy: -34.687 flat angles P-C4'-P energy: -25.238 tors. eta vs tors. theta energy: -49.544 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.529 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -588.182766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.182766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.453227 (E_RNA) where: Base-Base interactions energy: -430.983 where: short stacking energy: -163.534 Base-Backbone interact. energy: -0.001 local terms energy: -157.469823 where: bonds (distance) C4'-P energy: -27.087 bonds (distance) P-C4' energy: -20.829 flat angles C4'-P-C4' energy: -32.684 flat angles P-C4'-P energy: -28.302 tors. eta vs tors. theta energy: -48.567 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -584.229616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.229616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.493417 (E_RNA) where: Base-Base interactions energy: -417.714 where: short stacking energy: -158.098 Base-Backbone interact. energy: -0.003 local terms energy: -166.776593 where: bonds (distance) C4'-P energy: -27.743 bonds (distance) P-C4' energy: -32.388 flat angles C4'-P-C4' energy: -32.015 flat angles P-C4'-P energy: -24.873 tors. eta vs tors. theta energy: -49.757 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: 6 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -593.666724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.666724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.013414 (E_RNA) where: Base-Base interactions energy: -434.262 where: short stacking energy: -170.710 Base-Backbone interact. energy: -0.126 local terms energy: -159.625743 where: bonds (distance) C4'-P energy: -25.771 bonds (distance) P-C4' energy: -29.029 flat angles C4'-P-C4' energy: -35.124 flat angles P-C4'-P energy: -21.041 tors. eta vs tors. theta energy: -48.662 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: 6, replica: 4 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -588.762097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.762097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.186960 (E_RNA) where: Base-Base interactions energy: -424.495 where: short stacking energy: -165.487 Base-Backbone interact. energy: -0.001 local terms energy: -164.691643 where: bonds (distance) C4'-P energy: -27.987 bonds (distance) P-C4' energy: -33.065 flat angles C4'-P-C4' energy: -31.389 flat angles P-C4'-P energy: -21.290 tors. eta vs tors. theta energy: -50.961 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: 1 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -575.032314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.032314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.239210 (E_RNA) where: Base-Base interactions energy: -426.384 where: short stacking energy: -165.526 Base-Backbone interact. energy: -0.589 local terms energy: -148.266625 where: bonds (distance) C4'-P energy: -30.581 bonds (distance) P-C4' energy: -16.834 flat angles C4'-P-C4' energy: -29.037 flat angles P-C4'-P energy: -22.175 tors. eta vs tors. theta energy: -49.639 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -564.734308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.734308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.033705 (E_RNA) where: Base-Base interactions energy: -415.964 where: short stacking energy: -155.648 Base-Backbone interact. energy: -0.003 local terms energy: -149.066817 where: bonds (distance) C4'-P energy: -27.747 bonds (distance) P-C4' energy: -25.195 flat angles C4'-P-C4' energy: -23.141 flat angles P-C4'-P energy: -24.606 tors. eta vs tors. theta energy: -48.377 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: 191 Temperature: 1.300000 Total energy: -550.305796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.305796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.927162 (E_RNA) where: Base-Base interactions energy: -406.323 where: short stacking energy: -154.458 Base-Backbone interact. energy: -0.001 local terms energy: -144.603328 where: bonds (distance) C4'-P energy: -19.439 bonds (distance) P-C4' energy: -26.520 flat angles C4'-P-C4' energy: -27.675 flat angles P-C4'-P energy: -22.131 tors. eta vs tors. theta energy: -48.838 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -466.779260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.779260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.407157 (E_RNA) where: Base-Base interactions energy: -363.672 where: short stacking energy: -134.702 Base-Backbone interact. energy: -0.237 local terms energy: -103.498403 where: bonds (distance) C4'-P energy: -22.676 bonds (distance) P-C4' energy: -12.278 flat angles C4'-P-C4' energy: -20.609 flat angles P-C4'-P energy: -16.720 tors. eta vs tors. theta energy: -31.216 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: 10 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -604.859220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.859220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.262454 (E_RNA) where: Base-Base interactions energy: -442.253 where: short stacking energy: -171.758 Base-Backbone interact. energy: -0.002 local terms energy: -163.007390 where: bonds (distance) C4'-P energy: -28.879 bonds (distance) P-C4' energy: -28.151 flat angles C4'-P-C4' energy: -32.022 flat angles P-C4'-P energy: -22.745 tors. eta vs tors. theta energy: -51.211 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -593.914719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.914719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.353747 (E_RNA) where: Base-Base interactions energy: -440.136 where: short stacking energy: -172.049 Base-Backbone interact. energy: -0.017 local terms energy: -154.201470 where: bonds (distance) C4'-P energy: -24.786 bonds (distance) P-C4' energy: -22.065 flat angles C4'-P-C4' energy: -34.838 flat angles P-C4'-P energy: -24.506 tors. eta vs tors. theta energy: -48.007 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -601.039081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.039081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.253322 (E_RNA) where: Base-Base interactions energy: -436.842 where: short stacking energy: -169.803 Base-Backbone interact. energy: -0.250 local terms energy: -164.161901 where: bonds (distance) C4'-P energy: -27.439 bonds (distance) P-C4' energy: -24.015 flat angles C4'-P-C4' energy: -35.536 flat angles P-C4'-P energy: -26.639 tors. eta vs tors. theta energy: -50.532 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -592.648511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.648511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.812660 (E_RNA) where: Base-Base interactions energy: -430.768 where: short stacking energy: -167.199 Base-Backbone interact. energy: -0.001 local terms energy: -162.043580 where: bonds (distance) C4'-P energy: -30.834 bonds (distance) P-C4' energy: -24.083 flat angles C4'-P-C4' energy: -34.054 flat angles P-C4'-P energy: -24.542 tors. eta vs tors. theta energy: -48.531 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -585.782833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.782833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.255685 (E_RNA) where: Base-Base interactions energy: -436.021 where: short stacking energy: -170.556 Base-Backbone interact. energy: -0.003 local terms energy: -150.231651 where: bonds (distance) C4'-P energy: -21.035 bonds (distance) P-C4' energy: -25.095 flat angles C4'-P-C4' energy: -29.383 flat angles P-C4'-P energy: -22.593 tors. eta vs tors. theta energy: -52.125 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -584.493358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.493358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.932218 (E_RNA) where: Base-Base interactions energy: -436.004 where: short stacking energy: -172.087 Base-Backbone interact. energy: -0.001 local terms energy: -148.927036 where: bonds (distance) C4'-P energy: -21.559 bonds (distance) P-C4' energy: -23.750 flat angles C4'-P-C4' energy: -32.371 flat angles P-C4'-P energy: -23.181 tors. eta vs tors. theta energy: -48.066 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -568.196620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.196620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.394458 (E_RNA) where: Base-Base interactions energy: -417.593 where: short stacking energy: -158.232 Base-Backbone interact. energy: -0.001 local terms energy: -150.800853 where: bonds (distance) C4'-P energy: -24.429 bonds (distance) P-C4' energy: -26.841 flat angles C4'-P-C4' energy: -31.528 flat angles P-C4'-P energy: -20.723 tors. eta vs tors. theta energy: -47.281 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -541.701008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.701008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.116113 (E_RNA) where: Base-Base interactions energy: -415.370 where: short stacking energy: -153.648 Base-Backbone interact. energy: -0.003 local terms energy: -126.742654 where: bonds (distance) C4'-P energy: -19.512 bonds (distance) P-C4' energy: -18.351 flat angles C4'-P-C4' energy: -26.256 flat angles P-C4'-P energy: -16.138 tors. eta vs tors. theta energy: -46.486 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -484.497768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.497768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.153297 (E_RNA) where: Base-Base interactions energy: -368.080 where: short stacking energy: -135.151 Base-Backbone interact. energy: -0.044 local terms energy: -118.028793 where: bonds (distance) C4'-P energy: -22.845 bonds (distance) P-C4' energy: -20.342 flat angles C4'-P-C4' energy: -25.960 flat angles P-C4'-P energy: -14.341 tors. eta vs tors. theta energy: -34.540 Dist. restrs. and SS energy: 1.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -547.246042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.246042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.945154 (E_RNA) where: Base-Base interactions energy: -405.255 where: short stacking energy: -148.833 Base-Backbone interact. energy: 0.299 local terms energy: -143.911093 where: bonds (distance) C4'-P energy: -20.170 bonds (distance) P-C4' energy: -28.479 flat angles C4'-P-C4' energy: -26.702 flat angles P-C4'-P energy: -21.253 tors. eta vs tors. theta energy: -47.307 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.922 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -606.229793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.229793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.743905 (E_RNA) where: Base-Base interactions energy: -441.676 where: short stacking energy: -172.844 Base-Backbone interact. energy: -0.002 local terms energy: -165.065904 where: bonds (distance) C4'-P energy: -29.495 bonds (distance) P-C4' energy: -29.842 flat angles C4'-P-C4' energy: -34.609 flat angles P-C4'-P energy: -20.960 tors. eta vs tors. theta energy: -50.160 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -602.462693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.462693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.652802 (E_RNA) where: Base-Base interactions energy: -440.433 where: short stacking energy: -169.237 Base-Backbone interact. energy: -0.003 local terms energy: -162.216584 where: bonds (distance) C4'-P energy: -26.609 bonds (distance) P-C4' energy: -25.349 flat angles C4'-P-C4' energy: -33.267 flat angles P-C4'-P energy: -25.362 tors. eta vs tors. theta energy: -51.629 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: 8 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -596.423422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.423422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.587326 (E_RNA) where: Base-Base interactions energy: -435.715 where: short stacking energy: -169.981 Base-Backbone interact. energy: -0.010 local terms energy: -160.862263 where: bonds (distance) C4'-P energy: -27.791 bonds (distance) P-C4' energy: -27.471 flat angles C4'-P-C4' energy: -33.386 flat angles P-C4'-P energy: -22.818 tors. eta vs tors. theta energy: -49.396 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: 4 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -591.561125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.561125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.785783 (E_RNA) where: Base-Base interactions energy: -434.739 where: short stacking energy: -167.272 Base-Backbone interact. energy: -0.001 local terms energy: -157.046473 where: bonds (distance) C4'-P energy: -26.351 bonds (distance) P-C4' energy: -30.556 flat angles C4'-P-C4' energy: -28.812 flat angles P-C4'-P energy: -21.718 tors. eta vs tors. theta energy: -49.608 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -586.474788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.474788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.564846 (E_RNA) where: Base-Base interactions energy: -429.002 where: short stacking energy: -160.669 Base-Backbone interact. energy: -0.014 local terms energy: -157.549210 where: bonds (distance) C4'-P energy: -26.922 bonds (distance) P-C4' energy: -27.405 flat angles C4'-P-C4' energy: -31.219 flat angles P-C4'-P energy: -20.967 tors. eta vs tors. theta energy: -51.036 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -569.287793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.287793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.698259 (E_RNA) where: Base-Base interactions energy: -420.430 where: short stacking energy: -159.872 Base-Backbone interact. energy: -0.003 local terms energy: -149.265715 where: bonds (distance) C4'-P energy: -25.151 bonds (distance) P-C4' energy: -24.656 flat angles C4'-P-C4' energy: -30.831 flat angles P-C4'-P energy: -20.785 tors. eta vs tors. theta energy: -47.843 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -573.449539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.449539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.603569 (E_RNA) where: Base-Base interactions energy: -425.891 where: short stacking energy: -166.771 Base-Backbone interact. energy: -0.284 local terms energy: -147.428589 where: bonds (distance) C4'-P energy: -23.282 bonds (distance) P-C4' energy: -25.336 flat angles C4'-P-C4' energy: -30.020 flat angles P-C4'-P energy: -20.310 tors. eta vs tors. theta energy: -48.480 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -547.531249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.531249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.810317 (E_RNA) where: Base-Base interactions energy: -403.063 where: short stacking energy: -154.676 Base-Backbone interact. energy: -0.212 local terms energy: -144.581422 where: bonds (distance) C4'-P energy: -25.198 bonds (distance) P-C4' energy: -24.407 flat angles C4'-P-C4' energy: -28.331 flat angles P-C4'-P energy: -20.249 tors. eta vs tors. theta energy: -46.396 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -480.553256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.553256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.897237 (E_RNA) where: Base-Base interactions energy: -350.900 where: short stacking energy: -130.366 Base-Backbone interact. energy: 0.683 local terms energy: -132.680633 where: bonds (distance) C4'-P energy: -22.609 bonds (distance) P-C4' energy: -26.810 flat angles C4'-P-C4' energy: -27.408 flat angles P-C4'-P energy: -20.231 tors. eta vs tors. theta energy: -35.624 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: 10, replica: 3 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -543.512798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.512798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.921974 (E_RNA) where: Base-Base interactions energy: -406.381 where: short stacking energy: -151.898 Base-Backbone interact. energy: -0.019 local terms energy: -138.850740 where: bonds (distance) C4'-P energy: -29.074 bonds (distance) P-C4' energy: -23.291 flat angles C4'-P-C4' energy: -23.272 flat angles P-C4'-P energy: -21.204 tors. eta vs tors. theta energy: -42.009 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.329 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -608.664852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.664852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.683027 (E_RNA) where: Base-Base interactions energy: -446.425 where: short stacking energy: -170.792 Base-Backbone interact. energy: -0.006 local terms energy: -162.251856 where: bonds (distance) C4'-P energy: -23.628 bonds (distance) P-C4' energy: -29.758 flat angles C4'-P-C4' energy: -30.183 flat angles P-C4'-P energy: -25.664 tors. eta vs tors. theta energy: -53.019 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -595.567853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.567853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.712727 (E_RNA) where: Base-Base interactions energy: -432.430 where: short stacking energy: -165.372 Base-Backbone interact. energy: -0.001 local terms energy: -163.281110 where: bonds (distance) C4'-P energy: -28.739 bonds (distance) P-C4' energy: -27.467 flat angles C4'-P-C4' energy: -32.723 flat angles P-C4'-P energy: -26.683 tors. eta vs tors. theta energy: -47.669 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -587.720899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.720899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.076942 (E_RNA) where: Base-Base interactions energy: -436.076 where: short stacking energy: -166.816 Base-Backbone interact. energy: -0.002 local terms energy: -152.725964 where: bonds (distance) C4'-P energy: -28.743 bonds (distance) P-C4' energy: -27.287 flat angles C4'-P-C4' energy: -25.696 flat angles P-C4'-P energy: -24.288 tors. eta vs tors. theta energy: -46.712 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.727 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -597.253653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.253653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.556420 (E_RNA) where: Base-Base interactions energy: -433.672 where: short stacking energy: -170.993 Base-Backbone interact. energy: -0.133 local terms energy: -163.750763 where: bonds (distance) C4'-P energy: -29.107 bonds (distance) P-C4' energy: -27.730 flat angles C4'-P-C4' energy: -34.369 flat angles P-C4'-P energy: -22.490 tors. eta vs tors. theta energy: -50.054 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: 194 Temperature: 1.100000 Total energy: -590.147240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.147240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.405739 (E_RNA) where: Base-Base interactions energy: -433.255 where: short stacking energy: -168.698 Base-Backbone interact. energy: -0.000 local terms energy: -157.150365 where: bonds (distance) C4'-P energy: -28.843 bonds (distance) P-C4' energy: -24.596 flat angles C4'-P-C4' energy: -31.907 flat angles P-C4'-P energy: -21.113 tors. eta vs tors. theta energy: -50.691 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: 1 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -573.650844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.650844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.345169 (E_RNA) where: Base-Base interactions energy: -418.159 where: short stacking energy: -158.591 Base-Backbone interact. energy: -0.077 local terms energy: -156.661872 where: bonds (distance) C4'-P energy: -26.397 bonds (distance) P-C4' energy: -26.742 flat angles C4'-P-C4' energy: -31.491 flat angles P-C4'-P energy: -23.547 tors. eta vs tors. theta energy: -48.485 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.552 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -560.861858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.861858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.012687 (E_RNA) where: Base-Base interactions energy: -411.146 where: short stacking energy: -158.655 Base-Backbone interact. energy: 0.132 local terms energy: -149.999055 where: bonds (distance) C4'-P energy: -25.572 bonds (distance) P-C4' energy: -24.282 flat angles C4'-P-C4' energy: -29.794 flat angles P-C4'-P energy: -22.977 tors. eta vs tors. theta energy: -47.373 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: 8, replica: 6 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -569.149939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.149939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.400471 (E_RNA) where: Base-Base interactions energy: -425.810 where: short stacking energy: -164.400 Base-Backbone interact. energy: -0.239 local terms energy: -143.351553 where: bonds (distance) C4'-P energy: -15.644 bonds (distance) P-C4' energy: -30.394 flat angles C4'-P-C4' energy: -26.150 flat angles P-C4'-P energy: -22.992 tors. eta vs tors. theta energy: -48.170 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -552.813771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.813771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.061588 (E_RNA) where: Base-Base interactions energy: -424.435 where: short stacking energy: -162.683 Base-Backbone interact. energy: -0.000 local terms energy: -129.060888 where: bonds (distance) C4'-P energy: -18.206 bonds (distance) P-C4' energy: -15.660 flat angles C4'-P-C4' energy: -30.458 flat angles P-C4'-P energy: -19.182 tors. eta vs tors. theta energy: -45.556 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.435 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -481.122966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.122966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.825786 (E_RNA) where: Base-Base interactions energy: -352.211 where: short stacking energy: -140.890 Base-Backbone interact. energy: 0.375 local terms energy: -132.043748 where: bonds (distance) C4'-P energy: -21.916 bonds (distance) P-C4' energy: -22.171 flat angles C4'-P-C4' energy: -31.187 flat angles P-C4'-P energy: -21.339 tors. eta vs tors. theta energy: -35.430 Dist. restrs. and SS energy: 2.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -607.178016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.178016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.779028 (E_RNA) where: Base-Base interactions energy: -443.676 where: short stacking energy: -175.217 Base-Backbone interact. energy: -0.000 local terms energy: -164.103419 where: bonds (distance) C4'-P energy: -29.771 bonds (distance) P-C4' energy: -28.001 flat angles C4'-P-C4' energy: -34.436 flat angles P-C4'-P energy: -21.961 tors. eta vs tors. theta energy: -49.934 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -601.442386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.442386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.578942 (E_RNA) where: Base-Base interactions energy: -448.449 where: short stacking energy: -175.386 Base-Backbone interact. energy: -0.001 local terms energy: -153.129409 where: bonds (distance) C4'-P energy: -25.618 bonds (distance) P-C4' energy: -24.984 flat angles C4'-P-C4' energy: -30.079 flat angles P-C4'-P energy: -23.466 tors. eta vs tors. theta energy: -48.981 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -581.962985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.962985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.260362 (E_RNA) where: Base-Base interactions energy: -429.931 where: short stacking energy: -158.329 Base-Backbone interact. energy: -0.166 local terms energy: -153.213821 where: bonds (distance) C4'-P energy: -26.725 bonds (distance) P-C4' energy: -26.844 flat angles C4'-P-C4' energy: -26.935 flat angles P-C4'-P energy: -23.649 tors. eta vs tors. theta energy: -49.061 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.050 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -592.973326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.973326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.345294 (E_RNA) where: Base-Base interactions energy: -436.282 where: short stacking energy: -165.808 Base-Backbone interact. energy: -0.000 local terms energy: -157.062999 where: bonds (distance) C4'-P energy: -30.652 bonds (distance) P-C4' energy: -28.964 flat angles C4'-P-C4' energy: -29.004 flat angles P-C4'-P energy: -22.315 tors. eta vs tors. theta energy: -46.128 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -582.295822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.295822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.675516 (E_RNA) where: Base-Base interactions energy: -426.504 where: short stacking energy: -167.687 Base-Backbone interact. energy: -0.045 local terms energy: -156.126111 where: bonds (distance) C4'-P energy: -24.376 bonds (distance) P-C4' energy: -27.788 flat angles C4'-P-C4' energy: -33.105 flat angles P-C4'-P energy: -20.096 tors. eta vs tors. theta energy: -50.761 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -578.225305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.225305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.417573 (E_RNA) where: Base-Base interactions energy: -426.752 where: short stacking energy: -166.862 Base-Backbone interact. energy: -0.164 local terms energy: -151.502028 where: bonds (distance) C4'-P energy: -21.429 bonds (distance) P-C4' energy: -27.212 flat angles C4'-P-C4' energy: -31.346 flat angles P-C4'-P energy: -22.364 tors. eta vs tors. theta energy: -49.151 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: 1 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -569.861663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.861663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.024872 (E_RNA) where: Base-Base interactions energy: -424.841 where: short stacking energy: -162.069 Base-Backbone interact. energy: -0.002 local terms energy: -146.007554 where: bonds (distance) C4'-P energy: -25.813 bonds (distance) P-C4' energy: -17.686 flat angles C4'-P-C4' energy: -29.306 flat angles P-C4'-P energy: -26.861 tors. eta vs tors. theta energy: -46.341 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.825 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -556.986084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.986084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.390363 (E_RNA) where: Base-Base interactions energy: -411.301 where: short stacking energy: -151.732 Base-Backbone interact. energy: -0.001 local terms energy: -147.042940 where: bonds (distance) C4'-P energy: -22.927 bonds (distance) P-C4' energy: -25.751 flat angles C4'-P-C4' energy: -30.316 flat angles P-C4'-P energy: -19.780 tors. eta vs tors. theta energy: -48.269 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.954 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -564.383988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.383988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.083807 (E_RNA) where: Base-Base interactions energy: -421.573 where: short stacking energy: -160.897 Base-Backbone interact. energy: -0.002 local terms energy: -143.508781 where: bonds (distance) C4'-P energy: -18.216 bonds (distance) P-C4' energy: -26.266 flat angles C4'-P-C4' energy: -32.486 flat angles P-C4'-P energy: -17.947 tors. eta vs tors. theta energy: -48.594 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: 2 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -481.064981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.064981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.692629 (E_RNA) where: Base-Base interactions energy: -358.486 where: short stacking energy: -133.210 Base-Backbone interact. energy: 0.402 local terms energy: -126.161470 where: bonds (distance) C4'-P energy: -19.516 bonds (distance) P-C4' energy: -19.941 flat angles C4'-P-C4' energy: -24.313 flat angles P-C4'-P energy: -20.798 tors. eta vs tors. theta energy: -41.594 Dist. restrs. and SS energy: 2.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.553 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -605.855985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.855985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.998554 (E_RNA) where: Base-Base interactions energy: -441.173 where: short stacking energy: -167.749 Base-Backbone interact. energy: -0.007 local terms energy: -164.818498 where: bonds (distance) C4'-P energy: -26.246 bonds (distance) P-C4' energy: -29.692 flat angles C4'-P-C4' energy: -34.546 flat angles P-C4'-P energy: -24.139 tors. eta vs tors. theta energy: -50.196 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -601.630766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.630766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.856108 (E_RNA) where: Base-Base interactions energy: -442.471 where: short stacking energy: -170.956 Base-Backbone interact. energy: -0.002 local terms energy: -159.383542 where: bonds (distance) C4'-P energy: -26.359 bonds (distance) P-C4' energy: -28.191 flat angles C4'-P-C4' energy: -28.554 flat angles P-C4'-P energy: -23.881 tors. eta vs tors. theta energy: -52.399 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -586.409949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.409949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.608660 (E_RNA) where: Base-Base interactions energy: -434.324 where: short stacking energy: -165.681 Base-Backbone interact. energy: -0.009 local terms energy: -153.513743 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -26.810 flat angles C4'-P-C4' energy: -30.040 flat angles P-C4'-P energy: -21.967 tors. eta vs tors. theta energy: -48.370 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.238 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -588.011122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.011122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.172965 (E_RNA) where: Base-Base interactions energy: -429.641 where: short stacking energy: -164.600 Base-Backbone interact. energy: -0.122 local terms energy: -158.409243 where: bonds (distance) C4'-P energy: -27.639 bonds (distance) P-C4' energy: -26.498 flat angles C4'-P-C4' energy: -35.037 flat angles P-C4'-P energy: -22.447 tors. eta vs tors. theta energy: -46.789 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -586.351090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.351090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.601700 (E_RNA) where: Base-Base interactions energy: -440.400 where: short stacking energy: -167.899 Base-Backbone interact. energy: -0.280 local terms energy: -145.922154 where: bonds (distance) C4'-P energy: -24.203 bonds (distance) P-C4' energy: -20.447 flat angles C4'-P-C4' energy: -32.185 flat angles P-C4'-P energy: -19.983 tors. eta vs tors. theta energy: -49.105 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -574.194898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.194898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.411911 (E_RNA) where: Base-Base interactions energy: -423.365 where: short stacking energy: -157.590 Base-Backbone interact. energy: -0.001 local terms energy: -151.046681 where: bonds (distance) C4'-P energy: -18.737 bonds (distance) P-C4' energy: -31.432 flat angles C4'-P-C4' energy: -26.367 flat angles P-C4'-P energy: -26.496 tors. eta vs tors. theta energy: -48.014 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -564.754422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.754422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.948100 (E_RNA) where: Base-Base interactions energy: -416.727 where: short stacking energy: -158.474 Base-Backbone interact. energy: -0.002 local terms energy: -148.218172 where: bonds (distance) C4'-P energy: -24.909 bonds (distance) P-C4' energy: -19.162 flat angles C4'-P-C4' energy: -32.712 flat angles P-C4'-P energy: -22.273 tors. eta vs tors. theta energy: -49.163 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -559.388120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.388120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.746947 (E_RNA) where: Base-Base interactions energy: -417.369 where: short stacking energy: -156.247 Base-Backbone interact. energy: -0.002 local terms energy: -142.375522 where: bonds (distance) C4'-P energy: -24.154 bonds (distance) P-C4' energy: -18.558 flat angles C4'-P-C4' energy: -30.725 flat angles P-C4'-P energy: -20.970 tors. eta vs tors. theta energy: -47.969 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: 196 Temperature: 1.300000 Total energy: -557.550648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.550648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.697447 (E_RNA) where: Base-Base interactions energy: -414.018 where: short stacking energy: -156.976 Base-Backbone interact. energy: -0.001 local terms energy: -143.678804 where: bonds (distance) C4'-P energy: -24.167 bonds (distance) P-C4' energy: -23.383 flat angles C4'-P-C4' energy: -28.189 flat angles P-C4'-P energy: -19.550 tors. eta vs tors. theta energy: -48.390 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -469.417327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.417327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.268318 (E_RNA) where: Base-Base interactions energy: -354.629 where: short stacking energy: -129.214 Base-Backbone interact. energy: -0.226 local terms energy: -116.250477 where: bonds (distance) C4'-P energy: -16.066 bonds (distance) P-C4' energy: -16.749 flat angles C4'-P-C4' energy: -26.424 flat angles P-C4'-P energy: -19.642 tors. eta vs tors. theta energy: -37.369 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.837 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -609.094453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.094453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.219395 (E_RNA) where: Base-Base interactions energy: -436.827 where: short stacking energy: -168.601 Base-Backbone interact. energy: -0.001 local terms energy: -172.391253 where: bonds (distance) C4'-P energy: -31.293 bonds (distance) P-C4' energy: -28.603 flat angles C4'-P-C4' energy: -33.106 flat angles P-C4'-P energy: -25.934 tors. eta vs tors. theta energy: -53.455 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: 5 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -598.870011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.870011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.969405 (E_RNA) where: Base-Base interactions energy: -439.361 where: short stacking energy: -174.048 Base-Backbone interact. energy: -0.004 local terms energy: -159.605188 where: bonds (distance) C4'-P energy: -24.757 bonds (distance) P-C4' energy: -27.924 flat angles C4'-P-C4' energy: -32.707 flat angles P-C4'-P energy: -26.409 tors. eta vs tors. theta energy: -47.808 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -589.684837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.684837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.873471 (E_RNA) where: Base-Base interactions energy: -432.755 where: short stacking energy: -172.715 Base-Backbone interact. energy: -0.587 local terms energy: -156.530738 where: bonds (distance) C4'-P energy: -27.860 bonds (distance) P-C4' energy: -28.308 flat angles C4'-P-C4' energy: -31.421 flat angles P-C4'-P energy: -20.349 tors. eta vs tors. theta energy: -48.592 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -589.472353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.472353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.789830 (E_RNA) where: Base-Base interactions energy: -430.929 where: short stacking energy: -171.029 Base-Backbone interact. energy: -0.001 local terms energy: -159.719849 where: bonds (distance) C4'-P energy: -25.780 bonds (distance) P-C4' energy: -26.004 flat angles C4'-P-C4' energy: -32.547 flat angles P-C4'-P energy: -23.804 tors. eta vs tors. theta energy: -51.586 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.860 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -579.370081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.370081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.755206 (E_RNA) where: Base-Base interactions energy: -431.531 where: short stacking energy: -164.950 Base-Backbone interact. energy: -0.005 local terms energy: -148.219001 where: bonds (distance) C4'-P energy: -25.563 bonds (distance) P-C4' energy: -26.913 flat angles C4'-P-C4' energy: -30.223 flat angles P-C4'-P energy: -18.657 tors. eta vs tors. theta energy: -46.863 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -579.993091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.993091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.332826 (E_RNA) where: Base-Base interactions energy: -438.112 where: short stacking energy: -171.206 Base-Backbone interact. energy: -0.004 local terms energy: -142.216920 where: bonds (distance) C4'-P energy: -23.453 bonds (distance) P-C4' energy: -21.182 flat angles C4'-P-C4' energy: -27.915 flat angles P-C4'-P energy: -20.036 tors. eta vs tors. theta energy: -49.631 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -571.017294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.017294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.514995 (E_RNA) where: Base-Base interactions energy: -427.558 where: short stacking energy: -164.704 Base-Backbone interact. energy: -0.002 local terms energy: -143.955228 where: bonds (distance) C4'-P energy: -15.748 bonds (distance) P-C4' energy: -28.359 flat angles C4'-P-C4' energy: -28.612 flat angles P-C4'-P energy: -23.715 tors. eta vs tors. theta energy: -47.521 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -562.792151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.792151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.372117 (E_RNA) where: Base-Base interactions energy: -414.341 where: short stacking energy: -156.443 Base-Backbone interact. energy: -0.001 local terms energy: -149.030840 where: bonds (distance) C4'-P energy: -27.282 bonds (distance) P-C4' energy: -28.153 flat angles C4'-P-C4' energy: -27.309 flat angles P-C4'-P energy: -17.711 tors. eta vs tors. theta energy: -48.576 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: 6 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -560.906951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.906951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.516190 (E_RNA) where: Base-Base interactions energy: -414.276 where: short stacking energy: -153.736 Base-Backbone interact. energy: -0.001 local terms energy: -147.238535 where: bonds (distance) C4'-P energy: -20.322 bonds (distance) P-C4' energy: -24.174 flat angles C4'-P-C4' energy: -31.315 flat angles P-C4'-P energy: -24.386 tors. eta vs tors. theta energy: -47.041 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: 10, replica: 2 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -479.636494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.636494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.448087 (E_RNA) where: Base-Base interactions energy: -358.415 where: short stacking energy: -140.929 Base-Backbone interact. energy: 3.962 local terms energy: -128.995880 where: bonds (distance) C4'-P energy: -24.273 bonds (distance) P-C4' energy: -23.527 flat angles C4'-P-C4' energy: -31.184 flat angles P-C4'-P energy: -13.071 tors. eta vs tors. theta energy: -36.940 Dist. restrs. and SS energy: 3.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -609.733975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.733975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.858197 (E_RNA) where: Base-Base interactions energy: -440.167 where: short stacking energy: -171.882 Base-Backbone interact. energy: -0.001 local terms energy: -169.690109 where: bonds (distance) C4'-P energy: -30.399 bonds (distance) P-C4' energy: -25.754 flat angles C4'-P-C4' energy: -34.374 flat angles P-C4'-P energy: -26.406 tors. eta vs tors. theta energy: -52.758 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -608.473012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.473012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.959339 (E_RNA) where: Base-Base interactions energy: -443.070 where: short stacking energy: -173.427 Base-Backbone interact. energy: -0.002 local terms energy: -165.887484 where: bonds (distance) C4'-P energy: -29.282 bonds (distance) P-C4' energy: -28.584 flat angles C4'-P-C4' energy: -32.278 flat angles P-C4'-P energy: -25.169 tors. eta vs tors. theta energy: -50.574 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: 8 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -588.551991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.551991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.961369 (E_RNA) where: Base-Base interactions energy: -429.671 where: short stacking energy: -164.448 Base-Backbone interact. energy: -0.002 local terms energy: -159.288851 where: bonds (distance) C4'-P energy: -27.804 bonds (distance) P-C4' energy: -26.562 flat angles C4'-P-C4' energy: -32.905 flat angles P-C4'-P energy: -21.440 tors. eta vs tors. theta energy: -50.578 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -590.646456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.646456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.882973 (E_RNA) where: Base-Base interactions energy: -446.337 where: short stacking energy: -174.027 Base-Backbone interact. energy: -0.239 local terms energy: -144.306311 where: bonds (distance) C4'-P energy: -21.589 bonds (distance) P-C4' energy: -22.605 flat angles C4'-P-C4' energy: -30.448 flat angles P-C4'-P energy: -21.100 tors. eta vs tors. theta energy: -48.564 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: 4 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -578.432449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.432449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.646022 (E_RNA) where: Base-Base interactions energy: -425.450 where: short stacking energy: -165.602 Base-Backbone interact. energy: -0.003 local terms energy: -153.193708 where: bonds (distance) C4'-P energy: -25.764 bonds (distance) P-C4' energy: -30.200 flat angles C4'-P-C4' energy: -30.717 flat angles P-C4'-P energy: -19.242 tors. eta vs tors. theta energy: -47.271 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -589.415501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.415501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.564697 (E_RNA) where: Base-Base interactions energy: -435.443 where: short stacking energy: -170.955 Base-Backbone interact. energy: -0.003 local terms energy: -154.118317 where: bonds (distance) C4'-P energy: -24.780 bonds (distance) P-C4' energy: -24.306 flat angles C4'-P-C4' energy: -33.849 flat angles P-C4'-P energy: -21.929 tors. eta vs tors. theta energy: -49.254 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -568.361068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.361068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.616432 (E_RNA) where: Base-Base interactions energy: -420.298 where: short stacking energy: -164.143 Base-Backbone interact. energy: -0.008 local terms energy: -148.636056 where: bonds (distance) C4'-P energy: -20.535 bonds (distance) P-C4' energy: -24.256 flat angles C4'-P-C4' energy: -31.695 flat angles P-C4'-P energy: -26.473 tors. eta vs tors. theta energy: -45.677 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.325 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -541.457564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.457564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.006413 (E_RNA) where: Base-Base interactions energy: -405.769 where: short stacking energy: -156.496 Base-Backbone interact. energy: -0.009 local terms energy: -137.228657 where: bonds (distance) C4'-P energy: -19.842 bonds (distance) P-C4' energy: -23.908 flat angles C4'-P-C4' energy: -30.743 flat angles P-C4'-P energy: -19.588 tors. eta vs tors. theta energy: -43.148 Dist. restrs. and SS energy: 1.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -557.471947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.471947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.995896 (E_RNA) where: Base-Base interactions energy: -408.037 where: short stacking energy: -153.783 Base-Backbone interact. energy: -0.001 local terms energy: -149.957549 where: bonds (distance) C4'-P energy: -18.728 bonds (distance) P-C4' energy: -28.441 flat angles C4'-P-C4' energy: -30.529 flat angles P-C4'-P energy: -23.008 tors. eta vs tors. theta energy: -49.253 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -489.965590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.965590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.733903 (E_RNA) where: Base-Base interactions energy: -348.778 where: short stacking energy: -130.787 Base-Backbone interact. energy: -0.685 local terms energy: -142.271159 where: bonds (distance) C4'-P energy: -21.831 bonds (distance) P-C4' energy: -28.383 flat angles C4'-P-C4' energy: -30.656 flat angles P-C4'-P energy: -22.092 tors. eta vs tors. theta energy: -39.309 Dist. restrs. and SS energy: 1.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -609.712059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.712059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.960726 (E_RNA) where: Base-Base interactions energy: -445.693 where: short stacking energy: -173.874 Base-Backbone interact. energy: -0.217 local terms energy: -164.051570 where: bonds (distance) C4'-P energy: -25.590 bonds (distance) P-C4' energy: -27.407 flat angles C4'-P-C4' energy: -35.072 flat angles P-C4'-P energy: -25.337 tors. eta vs tors. theta energy: -50.645 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -603.329627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.329627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.464341 (E_RNA) where: Base-Base interactions energy: -438.751 where: short stacking energy: -171.837 Base-Backbone interact. energy: -0.000 local terms energy: -164.712790 where: bonds (distance) C4'-P energy: -24.611 bonds (distance) P-C4' energy: -27.737 flat angles C4'-P-C4' energy: -34.070 flat angles P-C4'-P energy: -25.928 tors. eta vs tors. theta energy: -52.366 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -596.411300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.411300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.699672 (E_RNA) where: Base-Base interactions energy: -434.473 where: short stacking energy: -163.302 Base-Backbone interact. energy: -0.011 local terms energy: -162.878756 where: bonds (distance) C4'-P energy: -22.971 bonds (distance) P-C4' energy: -28.551 flat angles C4'-P-C4' energy: -33.654 flat angles P-C4'-P energy: -27.274 tors. eta vs tors. theta energy: -50.428 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.663 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -587.620413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.620413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.671817 (E_RNA) where: Base-Base interactions energy: -435.851 where: short stacking energy: -166.036 Base-Backbone interact. energy: -0.001 local terms energy: -151.819820 where: bonds (distance) C4'-P energy: -22.273 bonds (distance) P-C4' energy: -28.381 flat angles C4'-P-C4' energy: -30.479 flat angles P-C4'-P energy: -23.768 tors. eta vs tors. theta energy: -46.919 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: 5, replica: 7 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -568.955403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.955403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.235575 (E_RNA) where: Base-Base interactions energy: -427.765 where: short stacking energy: -162.621 Base-Backbone interact. energy: -0.001 local terms energy: -141.468979 where: bonds (distance) C4'-P energy: -19.012 bonds (distance) P-C4' energy: -22.395 flat angles C4'-P-C4' energy: -30.377 flat angles P-C4'-P energy: -22.051 tors. eta vs tors. theta energy: -47.634 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -592.035914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.035914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.311449 (E_RNA) where: Base-Base interactions energy: -431.442 where: short stacking energy: -166.490 Base-Backbone interact. energy: -0.004 local terms energy: -160.865706 where: bonds (distance) C4'-P energy: -26.117 bonds (distance) P-C4' energy: -25.879 flat angles C4'-P-C4' energy: -33.188 flat angles P-C4'-P energy: -25.633 tors. eta vs tors. theta energy: -50.049 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -570.203908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.203908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.378971 (E_RNA) where: Base-Base interactions energy: -429.465 where: short stacking energy: -161.301 Base-Backbone interact. energy: -0.012 local terms energy: -141.558791 where: bonds (distance) C4'-P energy: -29.767 bonds (distance) P-C4' energy: -16.775 flat angles C4'-P-C4' energy: -25.597 flat angles P-C4'-P energy: -19.019 tors. eta vs tors. theta energy: -50.402 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.657 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -566.281042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.281042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.864903 (E_RNA) where: Base-Base interactions energy: -416.016 where: short stacking energy: -161.650 Base-Backbone interact. energy: -0.001 local terms energy: -150.848004 where: bonds (distance) C4'-P energy: -28.274 bonds (distance) P-C4' energy: -22.883 flat angles C4'-P-C4' energy: -29.387 flat angles P-C4'-P energy: -20.796 tors. eta vs tors. theta energy: -49.508 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -545.658166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.658166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.714349 (E_RNA) where: Base-Base interactions energy: -411.227 where: short stacking energy: -156.373 Base-Backbone interact. energy: -0.149 local terms energy: -135.894402 where: bonds (distance) C4'-P energy: -21.682 bonds (distance) P-C4' energy: -23.674 flat angles C4'-P-C4' energy: -28.166 flat angles P-C4'-P energy: -16.154 tors. eta vs tors. theta energy: -46.218 Dist. restrs. and SS energy: 1.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.556 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -472.651887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.651887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.153051 (E_RNA) where: Base-Base interactions energy: -367.451 where: short stacking energy: -132.396 Base-Backbone interact. energy: 2.170 local terms energy: -108.872182 where: bonds (distance) C4'-P energy: -13.623 bonds (distance) P-C4' energy: -24.394 flat angles C4'-P-C4' energy: -21.055 flat angles P-C4'-P energy: -15.909 tors. eta vs tors. theta energy: -33.892 Dist. restrs. and SS energy: 1.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -606.718630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.718630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.003384 (E_RNA) where: Base-Base interactions energy: -441.882 where: short stacking energy: -173.194 Base-Backbone interact. energy: -0.001 local terms energy: -165.120589 where: bonds (distance) C4'-P energy: -28.943 bonds (distance) P-C4' energy: -29.665 flat angles C4'-P-C4' energy: -30.101 flat angles P-C4'-P energy: -24.204 tors. eta vs tors. theta energy: -52.207 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -605.677644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.677644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.077420 (E_RNA) where: Base-Base interactions energy: -444.852 where: short stacking energy: -169.368 Base-Backbone interact. energy: -0.001 local terms energy: -161.224943 where: bonds (distance) C4'-P energy: -22.927 bonds (distance) P-C4' energy: -28.648 flat angles C4'-P-C4' energy: -33.489 flat angles P-C4'-P energy: -25.422 tors. eta vs tors. theta energy: -50.740 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: 8 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -591.048892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.048892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.145276 (E_RNA) where: Base-Base interactions energy: -434.216 where: short stacking energy: -169.084 Base-Backbone interact. energy: -0.043 local terms energy: -157.362385 where: bonds (distance) C4'-P energy: -21.963 bonds (distance) P-C4' energy: -30.925 flat angles C4'-P-C4' energy: -29.214 flat angles P-C4'-P energy: -24.660 tors. eta vs tors. theta energy: -50.601 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.477 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -592.381789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.381789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.962192 (E_RNA) where: Base-Base interactions energy: -436.024 where: short stacking energy: -171.125 Base-Backbone interact. energy: -0.002 local terms energy: -157.092039 where: bonds (distance) C4'-P energy: -24.249 bonds (distance) P-C4' energy: -28.931 flat angles C4'-P-C4' energy: -31.643 flat angles P-C4'-P energy: -22.578 tors. eta vs tors. theta energy: -49.691 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -588.536806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.536806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.921984 (E_RNA) where: Base-Base interactions energy: -427.813 where: short stacking energy: -162.095 Base-Backbone interact. energy: -0.001 local terms energy: -161.107559 where: bonds (distance) C4'-P energy: -30.776 bonds (distance) P-C4' energy: -30.803 flat angles C4'-P-C4' energy: -28.901 flat angles P-C4'-P energy: -20.678 tors. eta vs tors. theta energy: -49.950 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -569.424169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.424169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.641265 (E_RNA) where: Base-Base interactions energy: -421.452 where: short stacking energy: -158.909 Base-Backbone interact. energy: -0.001 local terms energy: -149.358859 where: bonds (distance) C4'-P energy: -20.619 bonds (distance) P-C4' energy: -25.606 flat angles C4'-P-C4' energy: -28.565 flat angles P-C4'-P energy: -25.621 tors. eta vs tors. theta energy: -48.948 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.170 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -559.626554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.626554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.752409 (E_RNA) where: Base-Base interactions energy: -412.587 where: short stacking energy: -160.046 Base-Backbone interact. energy: -0.286 local terms energy: -146.878922 where: bonds (distance) C4'-P energy: -23.768 bonds (distance) P-C4' energy: -21.382 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -20.523 tors. eta vs tors. theta energy: -50.214 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: 8, replica: 1 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -552.106070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.106070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.932145 (E_RNA) where: Base-Base interactions energy: -413.325 where: short stacking energy: -158.948 Base-Backbone interact. energy: -0.020 local terms energy: -140.294160 where: bonds (distance) C4'-P energy: -23.072 bonds (distance) P-C4' energy: -22.855 flat angles C4'-P-C4' energy: -24.755 flat angles P-C4'-P energy: -20.647 tors. eta vs tors. theta energy: -48.964 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.707 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -548.003908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.003908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.686772 (E_RNA) where: Base-Base interactions energy: -400.614 where: short stacking energy: -155.733 Base-Backbone interact. energy: -0.413 local terms energy: -147.659400 where: bonds (distance) C4'-P energy: -22.330 bonds (distance) P-C4' energy: -23.775 flat angles C4'-P-C4' energy: -30.872 flat angles P-C4'-P energy: -21.952 tors. eta vs tors. theta energy: -48.731 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: 10, replica: 2 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -448.096698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.096698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.266085 (E_RNA) where: Base-Base interactions energy: -320.875 where: short stacking energy: -118.896 Base-Backbone interact. energy: -0.490 local terms energy: -129.900951 where: bonds (distance) C4'-P energy: -24.940 bonds (distance) P-C4' energy: -17.871 flat angles C4'-P-C4' energy: -27.251 flat angles P-C4'-P energy: -18.910 tors. eta vs tors. theta energy: -40.929 Dist. restrs. and SS energy: 3.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -610.285462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.285462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.506512 (E_RNA) where: Base-Base interactions energy: -450.669 where: short stacking energy: -175.634 Base-Backbone interact. energy: -0.001 local terms energy: -159.836434 where: bonds (distance) C4'-P energy: -31.621 bonds (distance) P-C4' energy: -23.094 flat angles C4'-P-C4' energy: -29.748 flat angles P-C4'-P energy: -24.863 tors. eta vs tors. theta energy: -50.511 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: 8 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -605.450030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.450030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.987918 (E_RNA) where: Base-Base interactions energy: -440.428 where: short stacking energy: -172.752 Base-Backbone interact. energy: -0.122 local terms energy: -168.687251 where: bonds (distance) C4'-P energy: -25.487 bonds (distance) P-C4' energy: -33.548 flat angles C4'-P-C4' energy: -33.480 flat angles P-C4'-P energy: -25.423 tors. eta vs tors. theta energy: -50.749 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.249 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -603.676833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.676833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.841853 (E_RNA) where: Base-Base interactions energy: -435.730 where: short stacking energy: -167.502 Base-Backbone interact. energy: -0.575 local terms energy: -167.536686 where: bonds (distance) C4'-P energy: -29.675 bonds (distance) P-C4' energy: -29.489 flat angles C4'-P-C4' energy: -34.688 flat angles P-C4'-P energy: -23.297 tors. eta vs tors. theta energy: -50.387 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -594.929376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.929376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.220917 (E_RNA) where: Base-Base interactions energy: -438.599 where: short stacking energy: -168.936 Base-Backbone interact. energy: -0.002 local terms energy: -156.619992 where: bonds (distance) C4'-P energy: -19.989 bonds (distance) P-C4' energy: -32.226 flat angles C4'-P-C4' energy: -30.640 flat angles P-C4'-P energy: -21.406 tors. eta vs tors. theta energy: -52.359 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: 4 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -592.240769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.240769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.524120 (E_RNA) where: Base-Base interactions energy: -435.002 where: short stacking energy: -167.407 Base-Backbone interact. energy: -0.000 local terms energy: -157.521633 where: bonds (distance) C4'-P energy: -25.996 bonds (distance) P-C4' energy: -28.257 flat angles C4'-P-C4' energy: -28.570 flat angles P-C4'-P energy: -27.728 tors. eta vs tors. theta energy: -46.971 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -580.237360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.237360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.577857 (E_RNA) where: Base-Base interactions energy: -420.854 where: short stacking energy: -161.476 Base-Backbone interact. energy: -0.001 local terms energy: -159.722454 where: bonds (distance) C4'-P energy: -26.661 bonds (distance) P-C4' energy: -30.001 flat angles C4'-P-C4' energy: -30.673 flat angles P-C4'-P energy: -25.299 tors. eta vs tors. theta energy: -47.088 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: 7 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -578.638233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.638233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.849693 (E_RNA) where: Base-Base interactions energy: -424.802 where: short stacking energy: -163.752 Base-Backbone interact. energy: -0.001 local terms energy: -154.046712 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -26.977 flat angles C4'-P-C4' energy: -34.725 flat angles P-C4'-P energy: -18.897 tors. eta vs tors. theta energy: -50.596 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: 3 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -557.947670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.947670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.295920 (E_RNA) where: Base-Base interactions energy: -414.432 where: short stacking energy: -160.990 Base-Backbone interact. energy: -0.005 local terms energy: -143.858415 where: bonds (distance) C4'-P energy: -14.630 bonds (distance) P-C4' energy: -27.950 flat angles C4'-P-C4' energy: -30.371 flat angles P-C4'-P energy: -21.495 tors. eta vs tors. theta energy: -49.413 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -558.611836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.611836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.752999 (E_RNA) where: Base-Base interactions energy: -414.356 where: short stacking energy: -164.271 Base-Backbone interact. energy: -0.075 local terms energy: -144.322258 where: bonds (distance) C4'-P energy: -15.312 bonds (distance) P-C4' energy: -29.584 flat angles C4'-P-C4' energy: -30.537 flat angles P-C4'-P energy: -18.779 tors. eta vs tors. theta energy: -50.111 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -472.949270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.949270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.641513 (E_RNA) where: Base-Base interactions energy: -352.120 where: short stacking energy: -132.483 Base-Backbone interact. energy: -0.792 local terms energy: -126.131783 where: bonds (distance) C4'-P energy: -13.996 bonds (distance) P-C4' energy: -21.599 flat angles C4'-P-C4' energy: -28.829 flat angles P-C4'-P energy: -21.917 tors. eta vs tors. theta energy: -39.791 Dist. restrs. and SS energy: 5.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.402 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -608.828808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.828808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.003884 (E_RNA) where: Base-Base interactions energy: -442.761 where: short stacking energy: -172.028 Base-Backbone interact. energy: -0.001 local terms energy: -166.242553 where: bonds (distance) C4'-P energy: -25.606 bonds (distance) P-C4' energy: -31.713 flat angles C4'-P-C4' energy: -34.297 flat angles P-C4'-P energy: -23.878 tors. eta vs tors. theta energy: -50.749 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -604.328788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.328788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.493766 (E_RNA) where: Base-Base interactions energy: -438.109 where: short stacking energy: -164.828 Base-Backbone interact. energy: -0.001 local terms energy: -168.613610 where: bonds (distance) C4'-P energy: -26.530 bonds (distance) P-C4' energy: -31.797 flat angles C4'-P-C4' energy: -33.814 flat angles P-C4'-P energy: -25.272 tors. eta vs tors. theta energy: -51.201 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.230 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -599.330426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.330426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.441589 (E_RNA) where: Base-Base interactions energy: -437.565 where: short stacking energy: -171.246 Base-Backbone interact. energy: -0.289 local terms energy: -161.587083 where: bonds (distance) C4'-P energy: -27.971 bonds (distance) P-C4' energy: -30.379 flat angles C4'-P-C4' energy: -27.897 flat angles P-C4'-P energy: -25.057 tors. eta vs tors. theta energy: -50.284 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -588.904756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.904756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.080683 (E_RNA) where: Base-Base interactions energy: -428.755 where: short stacking energy: -160.860 Base-Backbone interact. energy: -0.002 local terms energy: -160.323314 where: bonds (distance) C4'-P energy: -29.732 bonds (distance) P-C4' energy: -26.161 flat angles C4'-P-C4' energy: -28.943 flat angles P-C4'-P energy: -25.544 tors. eta vs tors. theta energy: -49.943 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -568.507305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.507305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.565722 (E_RNA) where: Base-Base interactions energy: -435.647 where: short stacking energy: -168.473 Base-Backbone interact. energy: -0.042 local terms energy: -132.876294 where: bonds (distance) C4'-P energy: -17.453 bonds (distance) P-C4' energy: -24.202 flat angles C4'-P-C4' energy: -24.085 flat angles P-C4'-P energy: -20.236 tors. eta vs tors. theta energy: -46.901 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -586.732775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.732775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.835588 (E_RNA) where: Base-Base interactions energy: -438.485 where: short stacking energy: -167.071 Base-Backbone interact. energy: -0.001 local terms energy: -148.350287 where: bonds (distance) C4'-P energy: -16.693 bonds (distance) P-C4' energy: -28.541 flat angles C4'-P-C4' energy: -29.489 flat angles P-C4'-P energy: -25.037 tors. eta vs tors. theta energy: -48.590 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -556.437346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.437346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.870897 (E_RNA) where: Base-Base interactions energy: -416.110 where: short stacking energy: -156.919 Base-Backbone interact. energy: -0.305 local terms energy: -140.455461 where: bonds (distance) C4'-P energy: -18.080 bonds (distance) P-C4' energy: -24.943 flat angles C4'-P-C4' energy: -30.180 flat angles P-C4'-P energy: -18.894 tors. eta vs tors. theta energy: -48.358 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -556.966502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.966502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.425291 (E_RNA) where: Base-Base interactions energy: -409.284 where: short stacking energy: -152.414 Base-Backbone interact. energy: -0.010 local terms energy: -148.131042 where: bonds (distance) C4'-P energy: -22.972 bonds (distance) P-C4' energy: -19.500 flat angles C4'-P-C4' energy: -33.393 flat angles P-C4'-P energy: -24.903 tors. eta vs tors. theta energy: -47.363 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -479.133288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.133288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.121537 (E_RNA) where: Base-Base interactions energy: -345.798 where: short stacking energy: -122.333 Base-Backbone interact. energy: -0.076 local terms energy: -136.247520 where: bonds (distance) C4'-P energy: -20.384 bonds (distance) P-C4' energy: -24.955 flat angles C4'-P-C4' energy: -25.019 flat angles P-C4'-P energy: -24.149 tors. eta vs tors. theta energy: -41.740 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: 10, replica: 1 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -552.884069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.884069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.442215 (E_RNA) where: Base-Base interactions energy: -408.119 where: short stacking energy: -155.614 Base-Backbone interact. energy: -0.058 local terms energy: -145.265472 where: bonds (distance) C4'-P energy: -17.138 bonds (distance) P-C4' energy: -25.137 flat angles C4'-P-C4' energy: -29.460 flat angles P-C4'-P energy: -24.300 tors. eta vs tors. theta energy: -49.231 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -606.281475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.281475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.389319 (E_RNA) where: Base-Base interactions energy: -445.738 where: short stacking energy: -173.840 Base-Backbone interact. energy: -0.001 local terms energy: -160.650314 where: bonds (distance) C4'-P energy: -27.638 bonds (distance) P-C4' energy: -28.367 flat angles C4'-P-C4' energy: -30.908 flat angles P-C4'-P energy: -25.211 tors. eta vs tors. theta energy: -48.526 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -606.716446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.716446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.802632 (E_RNA) where: Base-Base interactions energy: -438.722 where: short stacking energy: -167.338 Base-Backbone interact. energy: -0.052 local terms energy: -168.028564 where: bonds (distance) C4'-P energy: -28.637 bonds (distance) P-C4' energy: -29.103 flat angles C4'-P-C4' energy: -34.704 flat angles P-C4'-P energy: -24.460 tors. eta vs tors. theta energy: -51.124 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: 203 Temperature: 1.000000 Total energy: -596.566105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.566105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.080497 (E_RNA) where: Base-Base interactions energy: -440.534 where: short stacking energy: -173.278 Base-Backbone interact. energy: -0.001 local terms energy: -159.960221 where: bonds (distance) C4'-P energy: -25.195 bonds (distance) P-C4' energy: -29.468 flat angles C4'-P-C4' energy: -30.928 flat angles P-C4'-P energy: -25.440 tors. eta vs tors. theta energy: -48.928 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.415 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -579.181637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.181637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.312205 (E_RNA) where: Base-Base interactions energy: -437.091 where: short stacking energy: -165.892 Base-Backbone interact. energy: -0.006 local terms energy: -142.215176 where: bonds (distance) C4'-P energy: -21.342 bonds (distance) P-C4' energy: -28.162 flat angles C4'-P-C4' energy: -25.169 flat angles P-C4'-P energy: -19.259 tors. eta vs tors. theta energy: -48.284 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: 10 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -587.096001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.096001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.473750 (E_RNA) where: Base-Base interactions energy: -430.331 where: short stacking energy: -165.430 Base-Backbone interact. energy: -0.022 local terms energy: -157.121297 where: bonds (distance) C4'-P energy: -20.339 bonds (distance) P-C4' energy: -30.471 flat angles C4'-P-C4' energy: -33.873 flat angles P-C4'-P energy: -22.353 tors. eta vs tors. theta energy: -50.086 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: 6, replica: 3 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -567.441349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.441349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.589090 (E_RNA) where: Base-Base interactions energy: -415.047 where: short stacking energy: -153.701 Base-Backbone interact. energy: -0.152 local terms energy: -152.390076 where: bonds (distance) C4'-P energy: -26.320 bonds (distance) P-C4' energy: -23.861 flat angles C4'-P-C4' energy: -31.173 flat angles P-C4'-P energy: -23.455 tors. eta vs tors. theta energy: -47.581 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: 4 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -567.694472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.694472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.147305 (E_RNA) where: Base-Base interactions energy: -428.156 where: short stacking energy: -162.132 Base-Backbone interact. energy: -0.001 local terms energy: -139.990827 where: bonds (distance) C4'-P energy: -23.168 bonds (distance) P-C4' energy: -20.800 flat angles C4'-P-C4' energy: -27.250 flat angles P-C4'-P energy: -23.537 tors. eta vs tors. theta energy: -45.236 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -563.268968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.268968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.518775 (E_RNA) where: Base-Base interactions energy: -424.220 where: short stacking energy: -160.677 Base-Backbone interact. energy: -0.003 local terms energy: -139.295686 where: bonds (distance) C4'-P energy: -26.590 bonds (distance) P-C4' energy: -20.295 flat angles C4'-P-C4' energy: -26.173 flat angles P-C4'-P energy: -17.254 tors. eta vs tors. theta energy: -48.983 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: 203 Temperature: 1.300000 Total energy: -502.422317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.422317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.643654 (E_RNA) where: Base-Base interactions energy: -364.804 where: short stacking energy: -138.891 Base-Backbone interact. energy: -0.003 local terms energy: -138.836301 where: bonds (distance) C4'-P energy: -29.325 bonds (distance) P-C4' energy: -17.058 flat angles C4'-P-C4' energy: -30.329 flat angles P-C4'-P energy: -18.320 tors. eta vs tors. theta energy: -43.804 Dist. restrs. and SS energy: 1.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -549.194290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.194290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.433882 (E_RNA) where: Base-Base interactions energy: -407.249 where: short stacking energy: -153.088 Base-Backbone interact. energy: -0.268 local terms energy: -141.916848 where: bonds (distance) C4'-P energy: -24.740 bonds (distance) P-C4' energy: -20.705 flat angles C4'-P-C4' energy: -28.173 flat angles P-C4'-P energy: -20.751 tors. eta vs tors. theta energy: -47.548 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: 1, replica: 9 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -617.773796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.773796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.868008 (E_RNA) where: Base-Base interactions energy: -451.384 where: short stacking energy: -175.404 Base-Backbone interact. energy: -0.157 local terms energy: -166.326891 where: bonds (distance) C4'-P energy: -27.468 bonds (distance) P-C4' energy: -30.527 flat angles C4'-P-C4' energy: -34.242 flat angles P-C4'-P energy: -23.071 tors. eta vs tors. theta energy: -51.018 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -600.258277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.258277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.427338 (E_RNA) where: Base-Base interactions energy: -439.958 where: short stacking energy: -171.812 Base-Backbone interact. energy: -0.002 local terms energy: -160.467750 where: bonds (distance) C4'-P energy: -24.940 bonds (distance) P-C4' energy: -27.216 flat angles C4'-P-C4' energy: -31.196 flat angles P-C4'-P energy: -27.391 tors. eta vs tors. theta energy: -49.725 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: 6 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -594.454131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.454131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.750892 (E_RNA) where: Base-Base interactions energy: -442.987 where: short stacking energy: -169.097 Base-Backbone interact. energy: -0.020 local terms energy: -151.744177 where: bonds (distance) C4'-P energy: -21.123 bonds (distance) P-C4' energy: -28.848 flat angles C4'-P-C4' energy: -31.567 flat angles P-C4'-P energy: -21.559 tors. eta vs tors. theta energy: -48.647 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: 8 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -595.163017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.163017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.343640 (E_RNA) where: Base-Base interactions energy: -439.433 where: short stacking energy: -173.455 Base-Backbone interact. energy: -0.003 local terms energy: -156.340974 where: bonds (distance) C4'-P energy: -26.896 bonds (distance) P-C4' energy: -22.167 flat angles C4'-P-C4' energy: -34.699 flat angles P-C4'-P energy: -21.444 tors. eta vs tors. theta energy: -51.135 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.434 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -592.849724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.849724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.978158 (E_RNA) where: Base-Base interactions energy: -433.823 where: short stacking energy: -168.477 Base-Backbone interact. energy: -0.238 local terms energy: -158.917002 where: bonds (distance) C4'-P energy: -25.045 bonds (distance) P-C4' energy: -30.227 flat angles C4'-P-C4' energy: -27.900 flat angles P-C4'-P energy: -24.681 tors. eta vs tors. theta energy: -51.064 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -568.068939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.068939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.274836 (E_RNA) where: Base-Base interactions energy: -421.245 where: short stacking energy: -154.120 Base-Backbone interact. energy: -0.006 local terms energy: -147.136806 where: bonds (distance) C4'-P energy: -22.246 bonds (distance) P-C4' energy: -25.849 flat angles C4'-P-C4' energy: -28.678 flat angles P-C4'-P energy: -21.705 tors. eta vs tors. theta energy: -48.659 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -566.077994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.077994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.513842 (E_RNA) where: Base-Base interactions energy: -423.094 where: short stacking energy: -163.414 Base-Backbone interact. energy: -0.002 local terms energy: -143.417988 where: bonds (distance) C4'-P energy: -18.123 bonds (distance) P-C4' energy: -22.934 flat angles C4'-P-C4' energy: -31.650 flat angles P-C4'-P energy: -23.072 tors. eta vs tors. theta energy: -47.638 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: 4 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -557.995992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.995992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.575799 (E_RNA) where: Base-Base interactions energy: -420.163 where: short stacking energy: -159.445 Base-Backbone interact. energy: -0.130 local terms energy: -138.283101 where: bonds (distance) C4'-P energy: -23.059 bonds (distance) P-C4' energy: -24.405 flat angles C4'-P-C4' energy: -24.858 flat angles P-C4'-P energy: -16.493 tors. eta vs tors. theta energy: -49.468 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: 1 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -553.255029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.255029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.685754 (E_RNA) where: Base-Base interactions energy: -405.099 where: short stacking energy: -151.541 Base-Backbone interact. energy: -0.221 local terms energy: -148.365778 where: bonds (distance) C4'-P energy: -24.278 bonds (distance) P-C4' energy: -26.811 flat angles C4'-P-C4' energy: -25.852 flat angles P-C4'-P energy: -23.940 tors. eta vs tors. theta energy: -47.486 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: 2 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -517.351998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.351998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.125657 (E_RNA) where: Base-Base interactions energy: -380.681 where: short stacking energy: -145.307 Base-Backbone interact. energy: 0.083 local terms energy: -143.561208 where: bonds (distance) C4'-P energy: -22.211 bonds (distance) P-C4' energy: -26.893 flat angles C4'-P-C4' energy: -29.230 flat angles P-C4'-P energy: -20.330 tors. eta vs tors. theta energy: -44.896 Dist. restrs. and SS energy: 5.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.034 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -614.762617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.762617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.930594 (E_RNA) where: Base-Base interactions energy: -440.995 where: short stacking energy: -166.316 Base-Backbone interact. energy: -0.001 local terms energy: -173.934625 where: bonds (distance) C4'-P energy: -31.431 bonds (distance) P-C4' energy: -30.580 flat angles C4'-P-C4' energy: -33.135 flat angles P-C4'-P energy: -28.397 tors. eta vs tors. theta energy: -50.392 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: 6 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -605.538225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.538225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.764873 (E_RNA) where: Base-Base interactions energy: -438.782 where: short stacking energy: -167.390 Base-Backbone interact. energy: -0.043 local terms energy: -166.940073 where: bonds (distance) C4'-P energy: -28.926 bonds (distance) P-C4' energy: -29.475 flat angles C4'-P-C4' energy: -32.108 flat angles P-C4'-P energy: -24.848 tors. eta vs tors. theta energy: -51.583 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -595.433730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.433730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.645835 (E_RNA) where: Base-Base interactions energy: -437.860 where: short stacking energy: -168.026 Base-Backbone interact. energy: -0.042 local terms energy: -157.744492 where: bonds (distance) C4'-P energy: -23.865 bonds (distance) P-C4' energy: -26.769 flat angles C4'-P-C4' energy: -33.002 flat angles P-C4'-P energy: -23.999 tors. eta vs tors. theta energy: -50.110 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: 8 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -595.998361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.998361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.231013 (E_RNA) where: Base-Base interactions energy: -441.115 where: short stacking energy: -169.885 Base-Backbone interact. energy: -0.001 local terms energy: -155.312184 where: bonds (distance) C4'-P energy: -26.388 bonds (distance) P-C4' energy: -21.340 flat angles C4'-P-C4' energy: -33.445 flat angles P-C4'-P energy: -24.320 tors. eta vs tors. theta energy: -49.818 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -589.591541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.591541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.012477 (E_RNA) where: Base-Base interactions energy: -431.451 where: short stacking energy: -166.145 Base-Backbone interact. energy: -0.001 local terms energy: -158.560944 where: bonds (distance) C4'-P energy: -26.364 bonds (distance) P-C4' energy: -25.797 flat angles C4'-P-C4' energy: -31.903 flat angles P-C4'-P energy: -27.767 tors. eta vs tors. theta energy: -46.730 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: 205 Temperature: 1.150000 Total energy: -588.269198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.269198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.326230 (E_RNA) where: Base-Base interactions energy: -428.431 where: short stacking energy: -161.665 Base-Backbone interact. energy: -0.016 local terms energy: -159.879106 where: bonds (distance) C4'-P energy: -28.173 bonds (distance) P-C4' energy: -21.154 flat angles C4'-P-C4' energy: -33.131 flat angles P-C4'-P energy: -26.327 tors. eta vs tors. theta energy: -51.094 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -566.243522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.243522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.369597 (E_RNA) where: Base-Base interactions energy: -427.911 where: short stacking energy: -166.734 Base-Backbone interact. energy: -0.014 local terms energy: -138.444976 where: bonds (distance) C4'-P energy: -22.584 bonds (distance) P-C4' energy: -16.027 flat angles C4'-P-C4' energy: -28.683 flat angles P-C4'-P energy: -21.535 tors. eta vs tors. theta energy: -49.615 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: 8, replica: 4 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -556.544070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.544070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.603458 (E_RNA) where: Base-Base interactions energy: -403.804 where: short stacking energy: -155.058 Base-Backbone interact. energy: -0.283 local terms energy: -153.516220 where: bonds (distance) C4'-P energy: -24.588 bonds (distance) P-C4' energy: -26.818 flat angles C4'-P-C4' energy: -31.116 flat angles P-C4'-P energy: -20.469 tors. eta vs tors. theta energy: -50.525 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: 9, replica: 1 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -566.563237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.563237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.028048 (E_RNA) where: Base-Base interactions energy: -417.401 where: short stacking energy: -161.118 Base-Backbone interact. energy: -0.003 local terms energy: -149.624776 where: bonds (distance) C4'-P energy: -21.623 bonds (distance) P-C4' energy: -26.175 flat angles C4'-P-C4' energy: -31.442 flat angles P-C4'-P energy: -21.793 tors. eta vs tors. theta energy: -48.592 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -556.250330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.250330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.383098 (E_RNA) where: Base-Base interactions energy: -422.921 where: short stacking energy: -158.658 Base-Backbone interact. energy: -0.002 local terms energy: -133.460224 where: bonds (distance) C4'-P energy: -25.589 bonds (distance) P-C4' energy: -18.824 flat angles C4'-P-C4' energy: -24.075 flat angles P-C4'-P energy: -15.646 tors. eta vs tors. theta energy: -49.325 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -618.248349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.248349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.423356 (E_RNA) where: Base-Base interactions energy: -446.773 where: short stacking energy: -175.685 Base-Backbone interact. energy: -0.001 local terms energy: -171.649757 where: bonds (distance) C4'-P energy: -26.886 bonds (distance) P-C4' energy: -29.399 flat angles C4'-P-C4' energy: -34.335 flat angles P-C4'-P energy: -28.221 tors. eta vs tors. theta energy: -52.809 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -598.491770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.491770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.889922 (E_RNA) where: Base-Base interactions energy: -439.675 where: short stacking energy: -173.086 Base-Backbone interact. energy: -0.002 local terms energy: -159.212595 where: bonds (distance) C4'-P energy: -27.311 bonds (distance) P-C4' energy: -25.717 flat angles C4'-P-C4' energy: -32.107 flat angles P-C4'-P energy: -24.863 tors. eta vs tors. theta energy: -49.215 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -596.807548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.807548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.965615 (E_RNA) where: Base-Base interactions energy: -435.827 where: short stacking energy: -166.154 Base-Backbone interact. energy: -0.000 local terms energy: -161.782584 where: bonds (distance) C4'-P energy: -27.680 bonds (distance) P-C4' energy: -24.950 flat angles C4'-P-C4' energy: -31.277 flat angles P-C4'-P energy: -28.398 tors. eta vs tors. theta energy: -49.477 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.644 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -586.289914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.289914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.931371 (E_RNA) where: Base-Base interactions energy: -432.249 where: short stacking energy: -169.210 Base-Backbone interact. energy: -0.001 local terms energy: -154.681991 where: bonds (distance) C4'-P energy: -24.566 bonds (distance) P-C4' energy: -20.055 flat angles C4'-P-C4' energy: -32.441 flat angles P-C4'-P energy: -27.005 tors. eta vs tors. theta energy: -50.614 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: 5, replica: 10 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -588.625243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.625243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.149594 (E_RNA) where: Base-Base interactions energy: -427.313 where: short stacking energy: -166.926 Base-Backbone interact. energy: -0.239 local terms energy: -162.408626 where: bonds (distance) C4'-P energy: -29.964 bonds (distance) P-C4' energy: -22.961 flat angles C4'-P-C4' energy: -33.654 flat angles P-C4'-P energy: -24.981 tors. eta vs tors. theta energy: -50.849 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.810 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -577.424625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.424625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.903131 (E_RNA) where: Base-Base interactions energy: -427.852 where: short stacking energy: -169.832 Base-Backbone interact. energy: -0.011 local terms energy: -150.040181 where: bonds (distance) C4'-P energy: -19.930 bonds (distance) P-C4' energy: -31.228 flat angles C4'-P-C4' energy: -27.368 flat angles P-C4'-P energy: -20.808 tors. eta vs tors. theta energy: -50.707 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -570.213108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.213108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.664118 (E_RNA) where: Base-Base interactions energy: -416.899 where: short stacking energy: -158.880 Base-Backbone interact. energy: -0.001 local terms energy: -153.763708 where: bonds (distance) C4'-P energy: -25.808 bonds (distance) P-C4' energy: -27.213 flat angles C4'-P-C4' energy: -30.293 flat angles P-C4'-P energy: -21.810 tors. eta vs tors. theta energy: -48.638 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: 4 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -565.373908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.373908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.939394 (E_RNA) where: Base-Base interactions energy: -416.405 where: short stacking energy: -159.158 Base-Backbone interact. energy: -0.000 local terms energy: -149.533684 where: bonds (distance) C4'-P energy: -24.992 bonds (distance) P-C4' energy: -24.302 flat angles C4'-P-C4' energy: -31.057 flat angles P-C4'-P energy: -22.151 tors. eta vs tors. theta energy: -47.032 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -558.995823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.995823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.480903 (E_RNA) where: Base-Base interactions energy: -413.968 where: short stacking energy: -158.103 Base-Backbone interact. energy: -0.240 local terms energy: -145.272830 where: bonds (distance) C4'-P energy: -23.629 bonds (distance) P-C4' energy: -27.513 flat angles C4'-P-C4' energy: -30.912 flat angles P-C4'-P energy: -18.499 tors. eta vs tors. theta energy: -44.720 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -558.268811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.268811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.602187 (E_RNA) where: Base-Base interactions energy: -411.533 where: short stacking energy: -155.158 Base-Backbone interact. energy: -0.004 local terms energy: -147.065185 where: bonds (distance) C4'-P energy: -20.072 bonds (distance) P-C4' energy: -19.683 flat angles C4'-P-C4' energy: -34.138 flat angles P-C4'-P energy: -25.275 tors. eta vs tors. theta energy: -47.898 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -611.431655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.431655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.564778 (E_RNA) where: Base-Base interactions energy: -434.393 where: short stacking energy: -169.815 Base-Backbone interact. energy: -0.005 local terms energy: -177.166545 where: bonds (distance) C4'-P energy: -33.256 bonds (distance) P-C4' energy: -33.239 flat angles C4'-P-C4' energy: -32.651 flat angles P-C4'-P energy: -25.674 tors. eta vs tors. theta energy: -52.347 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: 8 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -606.968598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.968598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.976951 (E_RNA) where: Base-Base interactions energy: -445.900 where: short stacking energy: -167.030 Base-Backbone interact. energy: -0.002 local terms energy: -162.043443 where: bonds (distance) C4'-P energy: -25.673 bonds (distance) P-C4' energy: -33.097 flat angles C4'-P-C4' energy: -31.950 flat angles P-C4'-P energy: -21.659 tors. eta vs tors. theta energy: -49.664 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.969 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -604.867176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.867176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.142716 (E_RNA) where: Base-Base interactions energy: -435.443 where: short stacking energy: -166.462 Base-Backbone interact. energy: -0.002 local terms energy: -169.697244 where: bonds (distance) C4'-P energy: -27.059 bonds (distance) P-C4' energy: -31.476 flat angles C4'-P-C4' energy: -34.801 flat angles P-C4'-P energy: -26.043 tors. eta vs tors. theta energy: -50.319 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -591.321878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.321878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.768080 (E_RNA) where: Base-Base interactions energy: -432.917 where: short stacking energy: -165.383 Base-Backbone interact. energy: -0.001 local terms energy: -158.849923 where: bonds (distance) C4'-P energy: -26.352 bonds (distance) P-C4' energy: -29.936 flat angles C4'-P-C4' energy: -28.956 flat angles P-C4'-P energy: -23.124 tors. eta vs tors. theta energy: -50.482 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: 207 Temperature: 1.100000 Total energy: -583.140270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.140270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.308384 (E_RNA) where: Base-Base interactions energy: -435.199 where: short stacking energy: -164.509 Base-Backbone interact. energy: -0.001 local terms energy: -148.107984 where: bonds (distance) C4'-P energy: -22.807 bonds (distance) P-C4' energy: -20.365 flat angles C4'-P-C4' energy: -30.544 flat angles P-C4'-P energy: -25.925 tors. eta vs tors. theta energy: -48.468 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -579.815435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.815435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.014169 (E_RNA) where: Base-Base interactions energy: -429.268 where: short stacking energy: -168.269 Base-Backbone interact. energy: -0.016 local terms energy: -150.730467 where: bonds (distance) C4'-P energy: -26.213 bonds (distance) P-C4' energy: -24.314 flat angles C4'-P-C4' energy: -25.810 flat angles P-C4'-P energy: -23.647 tors. eta vs tors. theta energy: -50.747 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -565.906421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.906421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.976800 (E_RNA) where: Base-Base interactions energy: -426.455 where: short stacking energy: -159.042 Base-Backbone interact. energy: -0.003 local terms energy: -139.518723 where: bonds (distance) C4'-P energy: -18.506 bonds (distance) P-C4' energy: -23.823 flat angles C4'-P-C4' energy: -31.058 flat angles P-C4'-P energy: -19.812 tors. eta vs tors. theta energy: -46.320 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: 4 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -572.656257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.656257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.830195 (E_RNA) where: Base-Base interactions energy: -422.125 where: short stacking energy: -159.394 Base-Backbone interact. energy: -0.169 local terms energy: -150.535669 where: bonds (distance) C4'-P energy: -21.435 bonds (distance) P-C4' energy: -25.051 flat angles C4'-P-C4' energy: -32.283 flat angles P-C4'-P energy: -25.354 tors. eta vs tors. theta energy: -46.414 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -553.097889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.097889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.490105 (E_RNA) where: Base-Base interactions energy: -412.209 where: short stacking energy: -158.846 Base-Backbone interact. energy: -0.032 local terms energy: -141.249837 where: bonds (distance) C4'-P energy: -19.933 bonds (distance) P-C4' energy: -22.870 flat angles C4'-P-C4' energy: -31.836 flat angles P-C4'-P energy: -19.618 tors. eta vs tors. theta energy: -46.994 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -574.483866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.483866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.672227 (E_RNA) where: Base-Base interactions energy: -424.378 where: short stacking energy: -159.490 Base-Backbone interact. energy: -0.002 local terms energy: -150.292751 where: bonds (distance) C4'-P energy: -18.250 bonds (distance) P-C4' energy: -26.715 flat angles C4'-P-C4' energy: -33.346 flat angles P-C4'-P energy: -20.092 tors. eta vs tors. theta energy: -51.891 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -609.516783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.516783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.697520 (E_RNA) where: Base-Base interactions energy: -445.496 where: short stacking energy: -175.071 Base-Backbone interact. energy: -0.001 local terms energy: -164.200128 where: bonds (distance) C4'-P energy: -26.206 bonds (distance) P-C4' energy: -30.441 flat angles C4'-P-C4' energy: -31.340 flat angles P-C4'-P energy: -23.174 tors. eta vs tors. theta energy: -53.039 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: 6 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -604.308246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.308246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.352958 (E_RNA) where: Base-Base interactions energy: -450.679 where: short stacking energy: -169.898 Base-Backbone interact. energy: -0.002 local terms energy: -153.671951 where: bonds (distance) C4'-P energy: -24.499 bonds (distance) P-C4' energy: -18.316 flat angles C4'-P-C4' energy: -35.007 flat angles P-C4'-P energy: -23.423 tors. eta vs tors. theta energy: -52.427 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: 3, replica: 9 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -600.433909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.433909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.559077 (E_RNA) where: Base-Base interactions energy: -436.708 where: short stacking energy: -168.529 Base-Backbone interact. energy: -0.002 local terms energy: -163.848910 where: bonds (distance) C4'-P energy: -31.057 bonds (distance) P-C4' energy: -25.840 flat angles C4'-P-C4' energy: -31.504 flat angles P-C4'-P energy: -24.094 tors. eta vs tors. theta energy: -51.353 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: 10 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -586.075905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.075905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.179609 (E_RNA) where: Base-Base interactions energy: -429.946 where: short stacking energy: -164.634 Base-Backbone interact. energy: -0.001 local terms energy: -156.233080 where: bonds (distance) C4'-P energy: -24.498 bonds (distance) P-C4' energy: -27.296 flat angles C4'-P-C4' energy: -33.109 flat angles P-C4'-P energy: -23.502 tors. eta vs tors. theta energy: -47.828 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -587.384928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.384928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.537656 (E_RNA) where: Base-Base interactions energy: -426.347 where: short stacking energy: -160.417 Base-Backbone interact. energy: -0.004 local terms energy: -161.187046 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -26.432 flat angles C4'-P-C4' energy: -32.140 flat angles P-C4'-P energy: -25.623 tors. eta vs tors. theta energy: -52.526 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -573.073072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.073072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.335363 (E_RNA) where: Base-Base interactions energy: -425.336 where: short stacking energy: -162.256 Base-Backbone interact. energy: -0.017 local terms energy: -147.982212 where: bonds (distance) C4'-P energy: -20.174 bonds (distance) P-C4' energy: -27.728 flat angles C4'-P-C4' energy: -32.109 flat angles P-C4'-P energy: -18.858 tors. eta vs tors. theta energy: -49.113 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: 3 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -572.279111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.279111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.596648 (E_RNA) where: Base-Base interactions energy: -425.987 where: short stacking energy: -164.528 Base-Backbone interact. energy: -0.003 local terms energy: -146.606701 where: bonds (distance) C4'-P energy: -23.975 bonds (distance) P-C4' energy: -27.070 flat angles C4'-P-C4' energy: -28.395 flat angles P-C4'-P energy: -21.464 tors. eta vs tors. theta energy: -45.703 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -563.425780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.425780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.714189 (E_RNA) where: Base-Base interactions energy: -426.863 where: short stacking energy: -162.685 Base-Backbone interact. energy: -0.043 local terms energy: -136.808109 where: bonds (distance) C4'-P energy: -17.208 bonds (distance) P-C4' energy: -23.437 flat angles C4'-P-C4' energy: -26.363 flat angles P-C4'-P energy: -20.933 tors. eta vs tors. theta energy: -48.867 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -568.963129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.963129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.305714 (E_RNA) where: Base-Base interactions energy: -419.269 where: short stacking energy: -158.296 Base-Backbone interact. energy: -0.000 local terms energy: -150.035976 where: bonds (distance) C4'-P energy: -26.750 bonds (distance) P-C4' energy: -22.844 flat angles C4'-P-C4' energy: -29.304 flat angles P-C4'-P energy: -22.546 tors. eta vs tors. theta energy: -48.592 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -530.619791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.619791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.161177 (E_RNA) where: Base-Base interactions energy: -393.471 where: short stacking energy: -142.556 Base-Backbone interact. energy: -0.322 local terms energy: -137.368140 where: bonds (distance) C4'-P energy: -20.522 bonds (distance) P-C4' energy: -25.254 flat angles C4'-P-C4' energy: -30.061 flat angles P-C4'-P energy: -14.624 tors. eta vs tors. theta energy: -46.907 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: 1, replica: 8 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -619.689780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.689780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.816026 (E_RNA) where: Base-Base interactions energy: -446.823 where: short stacking energy: -175.593 Base-Backbone interact. energy: -0.000 local terms energy: -173.126788 where: bonds (distance) C4'-P energy: -29.941 bonds (distance) P-C4' energy: -28.371 flat angles C4'-P-C4' energy: -35.659 flat angles P-C4'-P energy: -27.439 tors. eta vs tors. theta energy: -51.716 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -601.799903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.799903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.116456 (E_RNA) where: Base-Base interactions energy: -442.134 where: short stacking energy: -168.966 Base-Backbone interact. energy: -0.005 local terms energy: -159.977468 where: bonds (distance) C4'-P energy: -24.620 bonds (distance) P-C4' energy: -24.860 flat angles C4'-P-C4' energy: -34.794 flat angles P-C4'-P energy: -26.193 tors. eta vs tors. theta energy: -49.510 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -602.228355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.228355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.384550 (E_RNA) where: Base-Base interactions energy: -435.123 where: short stacking energy: -168.418 Base-Backbone interact. energy: -0.001 local terms energy: -167.260479 where: bonds (distance) C4'-P energy: -26.363 bonds (distance) P-C4' energy: -29.916 flat angles C4'-P-C4' energy: -33.285 flat angles P-C4'-P energy: -25.989 tors. eta vs tors. theta energy: -51.708 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -594.933952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.933952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.280754 (E_RNA) where: Base-Base interactions energy: -438.624 where: short stacking energy: -165.764 Base-Backbone interact. energy: -0.001 local terms energy: -156.656224 where: bonds (distance) C4'-P energy: -26.454 bonds (distance) P-C4' energy: -31.511 flat angles C4'-P-C4' energy: -28.303 flat angles P-C4'-P energy: -21.839 tors. eta vs tors. theta energy: -48.549 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -595.310014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.310014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.831801 (E_RNA) where: Base-Base interactions energy: -434.665 where: short stacking energy: -169.802 Base-Backbone interact. energy: -0.004 local terms energy: -161.162870 where: bonds (distance) C4'-P energy: -27.604 bonds (distance) P-C4' energy: -25.642 flat angles C4'-P-C4' energy: -36.765 flat angles P-C4'-P energy: -20.626 tors. eta vs tors. theta energy: -50.525 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -579.382426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.382426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.688865 (E_RNA) where: Base-Base interactions energy: -425.445 where: short stacking energy: -165.731 Base-Backbone interact. energy: -0.161 local terms energy: -154.082513 where: bonds (distance) C4'-P energy: -26.255 bonds (distance) P-C4' energy: -24.333 flat angles C4'-P-C4' energy: -30.144 flat angles P-C4'-P energy: -23.768 tors. eta vs tors. theta energy: -49.584 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -568.238368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.238368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.581240 (E_RNA) where: Base-Base interactions energy: -428.481 where: short stacking energy: -163.253 Base-Backbone interact. energy: -0.000 local terms energy: -140.099835 where: bonds (distance) C4'-P energy: -21.665 bonds (distance) P-C4' energy: -20.169 flat angles C4'-P-C4' energy: -27.267 flat angles P-C4'-P energy: -22.085 tors. eta vs tors. theta energy: -48.913 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -563.559972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.559972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.883424 (E_RNA) where: Base-Base interactions energy: -413.089 where: short stacking energy: -155.710 Base-Backbone interact. energy: -0.131 local terms energy: -150.663850 where: bonds (distance) C4'-P energy: -19.478 bonds (distance) P-C4' energy: -32.362 flat angles C4'-P-C4' energy: -25.474 flat angles P-C4'-P energy: -21.499 tors. eta vs tors. theta energy: -51.851 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: 4 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -553.653880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.653880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.900146 (E_RNA) where: Base-Base interactions energy: -413.047 where: short stacking energy: -160.481 Base-Backbone interact. energy: -0.294 local terms energy: -140.559183 where: bonds (distance) C4'-P energy: -23.070 bonds (distance) P-C4' energy: -22.765 flat angles C4'-P-C4' energy: -30.397 flat angles P-C4'-P energy: -15.911 tors. eta vs tors. theta energy: -48.417 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -528.743670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.743670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.969826 (E_RNA) where: Base-Base interactions energy: -397.508 where: short stacking energy: -147.846 Base-Backbone interact. energy: -0.579 local terms energy: -130.883150 where: bonds (distance) C4'-P energy: -18.547 bonds (distance) P-C4' energy: -22.140 flat angles C4'-P-C4' energy: -29.307 flat angles P-C4'-P energy: -17.305 tors. eta vs tors. theta energy: -43.584 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -604.878705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.878705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.599774 (E_RNA) where: Base-Base interactions energy: -434.140 where: short stacking energy: -168.127 Base-Backbone interact. energy: -0.009 local terms energy: -171.450413 where: bonds (distance) C4'-P energy: -32.719 bonds (distance) P-C4' energy: -31.586 flat angles C4'-P-C4' energy: -33.312 flat angles P-C4'-P energy: -25.152 tors. eta vs tors. theta energy: -48.682 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: 2, replica: 8 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -612.880452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.880452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.140725 (E_RNA) where: Base-Base interactions energy: -451.669 where: short stacking energy: -176.877 Base-Backbone interact. energy: -0.002 local terms energy: -161.469854 where: bonds (distance) C4'-P energy: -25.025 bonds (distance) P-C4' energy: -26.059 flat angles C4'-P-C4' energy: -32.942 flat angles P-C4'-P energy: -26.709 tors. eta vs tors. theta energy: -50.735 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -603.385705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.385705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.735117 (E_RNA) where: Base-Base interactions energy: -436.828 where: short stacking energy: -167.903 Base-Backbone interact. energy: -0.012 local terms energy: -166.894983 where: bonds (distance) C4'-P energy: -30.876 bonds (distance) P-C4' energy: -29.725 flat angles C4'-P-C4' energy: -31.356 flat angles P-C4'-P energy: -26.053 tors. eta vs tors. theta energy: -48.886 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: 4, replica: 10 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -585.297936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.297936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.609251 (E_RNA) where: Base-Base interactions energy: -432.976 where: short stacking energy: -169.770 Base-Backbone interact. energy: -0.002 local terms energy: -152.631967 where: bonds (distance) C4'-P energy: -21.199 bonds (distance) P-C4' energy: -24.860 flat angles C4'-P-C4' energy: -31.195 flat angles P-C4'-P energy: -25.392 tors. eta vs tors. theta energy: -49.986 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: 210 Temperature: 1.100000 Total energy: -586.526479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.526479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.776614 (E_RNA) where: Base-Base interactions energy: -427.016 where: short stacking energy: -165.793 Base-Backbone interact. energy: -0.114 local terms energy: -159.646106 where: bonds (distance) C4'-P energy: -23.009 bonds (distance) P-C4' energy: -30.279 flat angles C4'-P-C4' energy: -30.451 flat angles P-C4'-P energy: -24.635 tors. eta vs tors. theta energy: -51.272 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: 210 Temperature: 1.150000 Total energy: -579.132439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.132439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.206392 (E_RNA) where: Base-Base interactions energy: -427.794 where: short stacking energy: -165.656 Base-Backbone interact. energy: -0.003 local terms energy: -151.409850 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -29.878 flat angles C4'-P-C4' energy: -27.194 flat angles P-C4'-P energy: -22.669 tors. eta vs tors. theta energy: -47.286 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -571.264560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.264560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.494428 (E_RNA) where: Base-Base interactions energy: -430.697 where: short stacking energy: -164.919 Base-Backbone interact. energy: -0.156 local terms energy: -141.288585 where: bonds (distance) C4'-P energy: -19.946 bonds (distance) P-C4' energy: -25.245 flat angles C4'-P-C4' energy: -30.442 flat angles P-C4'-P energy: -18.529 tors. eta vs tors. theta energy: -47.126 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.647 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -564.439738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.439738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.551413 (E_RNA) where: Base-Base interactions energy: -421.633 where: short stacking energy: -159.651 Base-Backbone interact. energy: -0.007 local terms energy: -142.912370 where: bonds (distance) C4'-P energy: -20.093 bonds (distance) P-C4' energy: -27.293 flat angles C4'-P-C4' energy: -29.781 flat angles P-C4'-P energy: -17.888 tors. eta vs tors. theta energy: -47.858 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -540.386323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.386323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.720530 (E_RNA) where: Base-Base interactions energy: -414.514 where: short stacking energy: -157.340 Base-Backbone interact. energy: -0.001 local terms energy: -127.729850 where: bonds (distance) C4'-P energy: -12.852 bonds (distance) P-C4' energy: -19.125 flat angles C4'-P-C4' energy: -31.615 flat angles P-C4'-P energy: -19.497 tors. eta vs tors. theta energy: -44.640 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.524 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -544.126590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.126590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.345392 (E_RNA) where: Base-Base interactions energy: -416.756 where: short stacking energy: -164.806 Base-Backbone interact. energy: -0.002 local terms energy: -127.814888 where: bonds (distance) C4'-P energy: -21.731 bonds (distance) P-C4' energy: -19.088 flat angles C4'-P-C4' energy: -24.596 flat angles P-C4'-P energy: -15.839 tors. eta vs tors. theta energy: -46.562 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -608.111418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.111418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.376142 (E_RNA) where: Base-Base interactions energy: -445.980 where: short stacking energy: -173.223 Base-Backbone interact. energy: 0.649 local terms energy: -163.045689 where: bonds (distance) C4'-P energy: -21.593 bonds (distance) P-C4' energy: -30.262 flat angles C4'-P-C4' energy: -33.098 flat angles P-C4'-P energy: -25.761 tors. eta vs tors. theta energy: -52.332 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: 8 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -606.338251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.338251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.431488 (E_RNA) where: Base-Base interactions energy: -441.885 where: short stacking energy: -164.496 Base-Backbone interact. energy: -0.002 local terms energy: -164.544246 where: bonds (distance) C4'-P energy: -25.956 bonds (distance) P-C4' energy: -29.896 flat angles C4'-P-C4' energy: -32.821 flat angles P-C4'-P energy: -25.259 tors. eta vs tors. theta energy: -50.613 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -601.049708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.049708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.083094 (E_RNA) where: Base-Base interactions energy: -447.610 where: short stacking energy: -172.678 Base-Backbone interact. energy: -0.000 local terms energy: -153.472368 where: bonds (distance) C4'-P energy: -26.035 bonds (distance) P-C4' energy: -20.651 flat angles C4'-P-C4' energy: -33.166 flat angles P-C4'-P energy: -22.373 tors. eta vs tors. theta energy: -51.247 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: 4, replica: 10 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -592.423129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.423129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.588250 (E_RNA) where: Base-Base interactions energy: -425.271 where: short stacking energy: -168.011 Base-Backbone interact. energy: -0.006 local terms energy: -167.311054 where: bonds (distance) C4'-P energy: -32.308 bonds (distance) P-C4' energy: -29.674 flat angles C4'-P-C4' energy: -34.208 flat angles P-C4'-P energy: -21.361 tors. eta vs tors. theta energy: -49.760 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -577.741592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.741592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.021439 (E_RNA) where: Base-Base interactions energy: -422.196 where: short stacking energy: -163.300 Base-Backbone interact. energy: -0.001 local terms energy: -155.824986 where: bonds (distance) C4'-P energy: -24.673 bonds (distance) P-C4' energy: -26.449 flat angles C4'-P-C4' energy: -29.314 flat angles P-C4'-P energy: -26.093 tors. eta vs tors. theta energy: -49.296 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -572.511103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.511103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.670797 (E_RNA) where: Base-Base interactions energy: -428.434 where: short stacking energy: -168.164 Base-Backbone interact. energy: -0.004 local terms energy: -145.045505 where: bonds (distance) C4'-P energy: -25.125 bonds (distance) P-C4' energy: -16.522 flat angles C4'-P-C4' energy: -28.614 flat angles P-C4'-P energy: -25.507 tors. eta vs tors. theta energy: -49.278 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.812 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -575.842784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.842784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.969343 (E_RNA) where: Base-Base interactions energy: -426.947 where: short stacking energy: -164.952 Base-Backbone interact. energy: -0.005 local terms energy: -149.017584 where: bonds (distance) C4'-P energy: -19.913 bonds (distance) P-C4' energy: -32.748 flat angles C4'-P-C4' energy: -26.339 flat angles P-C4'-P energy: -20.945 tors. eta vs tors. theta energy: -49.072 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: 211 Temperature: 1.250000 Total energy: -551.292783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.292783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.664717 (E_RNA) where: Base-Base interactions energy: -407.256 where: short stacking energy: -158.721 Base-Backbone interact. energy: -0.005 local terms energy: -144.403459 where: bonds (distance) C4'-P energy: -20.458 bonds (distance) P-C4' energy: -30.750 flat angles C4'-P-C4' energy: -27.001 flat angles P-C4'-P energy: -19.511 tors. eta vs tors. theta energy: -46.684 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: 2 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -546.654454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.654454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.177149 (E_RNA) where: Base-Base interactions energy: -410.010 where: short stacking energy: -161.787 Base-Backbone interact. energy: -0.020 local terms energy: -137.147531 where: bonds (distance) C4'-P energy: -19.257 bonds (distance) P-C4' energy: -17.570 flat angles C4'-P-C4' energy: -27.533 flat angles P-C4'-P energy: -23.108 tors. eta vs tors. theta energy: -49.680 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -555.376053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.376053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.698822 (E_RNA) where: Base-Base interactions energy: -414.036 where: short stacking energy: -153.654 Base-Backbone interact. energy: -0.041 local terms energy: -141.621204 where: bonds (distance) C4'-P energy: -19.544 bonds (distance) P-C4' energy: -26.806 flat angles C4'-P-C4' energy: -27.442 flat angles P-C4'-P energy: -20.057 tors. eta vs tors. theta energy: -47.773 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: 1, replica: 8 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -614.671338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.671338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.844540 (E_RNA) where: Base-Base interactions energy: -440.435 where: short stacking energy: -170.517 Base-Backbone interact. energy: -0.000 local terms energy: -174.408995 where: bonds (distance) C4'-P energy: -30.875 bonds (distance) P-C4' energy: -29.536 flat angles C4'-P-C4' energy: -36.623 flat angles P-C4'-P energy: -26.206 tors. eta vs tors. theta energy: -51.169 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: 9 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -596.133805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.133805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.547366 (E_RNA) where: Base-Base interactions energy: -437.817 where: short stacking energy: -163.584 Base-Backbone interact. energy: -0.001 local terms energy: -158.729786 where: bonds (distance) C4'-P energy: -29.067 bonds (distance) P-C4' energy: -24.758 flat angles C4'-P-C4' energy: -33.955 flat angles P-C4'-P energy: -23.215 tors. eta vs tors. theta energy: -47.736 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -592.497440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.497440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.681130 (E_RNA) where: Base-Base interactions energy: -437.492 where: short stacking energy: -170.420 Base-Backbone interact. energy: -0.001 local terms energy: -155.188297 where: bonds (distance) C4'-P energy: -24.741 bonds (distance) P-C4' energy: -26.146 flat angles C4'-P-C4' energy: -33.854 flat angles P-C4'-P energy: -22.410 tors. eta vs tors. theta energy: -48.038 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: 6 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -590.811850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.811850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.751896 (E_RNA) where: Base-Base interactions energy: -429.223 where: short stacking energy: -172.169 Base-Backbone interact. energy: -0.004 local terms energy: -162.525138 where: bonds (distance) C4'-P energy: -23.211 bonds (distance) P-C4' energy: -30.844 flat angles C4'-P-C4' energy: -32.306 flat angles P-C4'-P energy: -24.261 tors. eta vs tors. theta energy: -51.903 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -573.354459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.354459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.559680 (E_RNA) where: Base-Base interactions energy: -418.138 where: short stacking energy: -158.053 Base-Backbone interact. energy: -0.042 local terms energy: -155.380093 where: bonds (distance) C4'-P energy: -24.166 bonds (distance) P-C4' energy: -30.828 flat angles C4'-P-C4' energy: -30.836 flat angles P-C4'-P energy: -22.758 tors. eta vs tors. theta energy: -46.791 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: 1 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -578.196093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.196093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.584696 (E_RNA) where: Base-Base interactions energy: -426.287 where: short stacking energy: -161.573 Base-Backbone interact. energy: -0.006 local terms energy: -152.291049 where: bonds (distance) C4'-P energy: -24.951 bonds (distance) P-C4' energy: -21.169 flat angles C4'-P-C4' energy: -31.366 flat angles P-C4'-P energy: -24.474 tors. eta vs tors. theta energy: -50.330 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -564.656077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.656077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.085814 (E_RNA) where: Base-Base interactions energy: -419.884 where: short stacking energy: -163.816 Base-Backbone interact. energy: -0.045 local terms energy: -145.156804 where: bonds (distance) C4'-P energy: -20.688 bonds (distance) P-C4' energy: -25.722 flat angles C4'-P-C4' energy: -27.940 flat angles P-C4'-P energy: -23.822 tors. eta vs tors. theta energy: -46.985 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: 8, replica: 3 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -564.164532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.164532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.425084 (E_RNA) where: Base-Base interactions energy: -410.950 where: short stacking energy: -159.774 Base-Backbone interact. energy: -0.211 local terms energy: -153.264091 where: bonds (distance) C4'-P energy: -26.819 bonds (distance) P-C4' energy: -21.960 flat angles C4'-P-C4' energy: -30.760 flat angles P-C4'-P energy: -24.905 tors. eta vs tors. theta energy: -48.820 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -571.883785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.883785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.969166 (E_RNA) where: Base-Base interactions energy: -429.701 where: short stacking energy: -167.426 Base-Backbone interact. energy: -0.000 local terms energy: -142.267768 where: bonds (distance) C4'-P energy: -20.372 bonds (distance) P-C4' energy: -21.366 flat angles C4'-P-C4' energy: -29.266 flat angles P-C4'-P energy: -22.855 tors. eta vs tors. theta energy: -48.408 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -541.974993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.974993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.315337 (E_RNA) where: Base-Base interactions energy: -411.010 where: short stacking energy: -154.055 Base-Backbone interact. energy: -0.002 local terms energy: -131.303540 where: bonds (distance) C4'-P energy: -14.503 bonds (distance) P-C4' energy: -21.789 flat angles C4'-P-C4' energy: -28.742 flat angles P-C4'-P energy: -19.864 tors. eta vs tors. theta energy: -46.406 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: 1, replica: 8 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -615.944887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.944887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.058327 (E_RNA) where: Base-Base interactions energy: -448.612 where: short stacking energy: -174.165 Base-Backbone interact. energy: -0.000 local terms energy: -167.445889 where: bonds (distance) C4'-P energy: -26.965 bonds (distance) P-C4' energy: -28.975 flat angles C4'-P-C4' energy: -34.984 flat angles P-C4'-P energy: -26.838 tors. eta vs tors. theta energy: -49.683 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: 10 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -598.199210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.199210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.296182 (E_RNA) where: Base-Base interactions energy: -436.394 where: short stacking energy: -166.738 Base-Backbone interact. energy: -0.000 local terms energy: -161.901567 where: bonds (distance) C4'-P energy: -26.570 bonds (distance) P-C4' energy: -27.763 flat angles C4'-P-C4' energy: -32.297 flat angles P-C4'-P energy: -25.654 tors. eta vs tors. theta energy: -49.617 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -596.292464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.292464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.541449 (E_RNA) where: Base-Base interactions energy: -439.169 where: short stacking energy: -174.392 Base-Backbone interact. energy: -0.001 local terms energy: -157.372281 where: bonds (distance) C4'-P energy: -23.058 bonds (distance) P-C4' energy: -29.317 flat angles C4'-P-C4' energy: -30.111 flat angles P-C4'-P energy: -26.094 tors. eta vs tors. theta energy: -48.792 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -592.318818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.318818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.733286 (E_RNA) where: Base-Base interactions energy: -435.119 where: short stacking energy: -171.179 Base-Backbone interact. energy: -0.012 local terms energy: -157.602769 where: bonds (distance) C4'-P energy: -25.992 bonds (distance) P-C4' energy: -31.707 flat angles C4'-P-C4' energy: -29.632 flat angles P-C4'-P energy: -22.713 tors. eta vs tors. theta energy: -47.560 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -583.284185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.284185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.700469 (E_RNA) where: Base-Base interactions energy: -421.287 where: short stacking energy: -163.696 Base-Backbone interact. energy: -0.239 local terms energy: -162.175049 where: bonds (distance) C4'-P energy: -26.903 bonds (distance) P-C4' energy: -31.444 flat angles C4'-P-C4' energy: -31.771 flat angles P-C4'-P energy: -23.335 tors. eta vs tors. theta energy: -48.722 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -577.256746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.256746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.870314 (E_RNA) where: Base-Base interactions energy: -433.217 where: short stacking energy: -165.087 Base-Backbone interact. energy: -0.003 local terms energy: -144.650374 where: bonds (distance) C4'-P energy: -22.480 bonds (distance) P-C4' energy: -26.203 flat angles C4'-P-C4' energy: -27.058 flat angles P-C4'-P energy: -20.748 tors. eta vs tors. theta energy: -48.162 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: 7, replica: 1 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -569.128314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.128314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.789247 (E_RNA) where: Base-Base interactions energy: -420.061 where: short stacking energy: -165.233 Base-Backbone interact. energy: -0.000 local terms energy: -149.727751 where: bonds (distance) C4'-P energy: -23.748 bonds (distance) P-C4' energy: -28.351 flat angles C4'-P-C4' energy: -30.970 flat angles P-C4'-P energy: -17.451 tors. eta vs tors. theta energy: -49.207 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -562.983159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.983159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.323054 (E_RNA) where: Base-Base interactions energy: -413.547 where: short stacking energy: -158.830 Base-Backbone interact. energy: -0.003 local terms energy: -149.773210 where: bonds (distance) C4'-P energy: -22.576 bonds (distance) P-C4' energy: -24.494 flat angles C4'-P-C4' energy: -31.737 flat angles P-C4'-P energy: -23.149 tors. eta vs tors. theta energy: -47.817 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -549.045617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.045617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.259512 (E_RNA) where: Base-Base interactions energy: -416.830 where: short stacking energy: -155.764 Base-Backbone interact. energy: -0.007 local terms energy: -132.421781 where: bonds (distance) C4'-P energy: -25.109 bonds (distance) P-C4' energy: -15.318 flat angles C4'-P-C4' energy: -25.323 flat angles P-C4'-P energy: -20.082 tors. eta vs tors. theta energy: -46.589 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -525.247868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.247868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.709868 (E_RNA) where: Base-Base interactions energy: -403.697 where: short stacking energy: -149.012 Base-Backbone interact. energy: -0.006 local terms energy: -122.006767 where: bonds (distance) C4'-P energy: -17.334 bonds (distance) P-C4' energy: -16.588 flat angles C4'-P-C4' energy: -22.163 flat angles P-C4'-P energy: -22.124 tors. eta vs tors. theta energy: -43.797 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: 1, replica: 8 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -609.761920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.761920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.877618 (E_RNA) where: Base-Base interactions energy: -446.801 where: short stacking energy: -171.877 Base-Backbone interact. energy: -0.001 local terms energy: -163.076386 where: bonds (distance) C4'-P energy: -25.780 bonds (distance) P-C4' energy: -25.777 flat angles C4'-P-C4' energy: -30.840 flat angles P-C4'-P energy: -29.208 tors. eta vs tors. theta energy: -51.472 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: 10 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -597.869046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.869046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.143340 (E_RNA) where: Base-Base interactions energy: -441.073 where: short stacking energy: -174.841 Base-Backbone interact. energy: -0.000 local terms energy: -157.069704 where: bonds (distance) C4'-P energy: -21.928 bonds (distance) P-C4' energy: -24.090 flat angles C4'-P-C4' energy: -35.272 flat angles P-C4'-P energy: -26.785 tors. eta vs tors. theta energy: -48.994 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -600.135678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.135678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.578180 (E_RNA) where: Base-Base interactions energy: -437.598 where: short stacking energy: -167.128 Base-Backbone interact. energy: -0.123 local terms energy: -162.857180 where: bonds (distance) C4'-P energy: -28.250 bonds (distance) P-C4' energy: -24.148 flat angles C4'-P-C4' energy: -34.945 flat angles P-C4'-P energy: -24.984 tors. eta vs tors. theta energy: -50.530 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -592.833880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.833880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.932627 (E_RNA) where: Base-Base interactions energy: -439.159 where: short stacking energy: -169.903 Base-Backbone interact. energy: -0.294 local terms energy: -153.479784 where: bonds (distance) C4'-P energy: -26.948 bonds (distance) P-C4' energy: -20.229 flat angles C4'-P-C4' energy: -28.950 flat angles P-C4'-P energy: -26.399 tors. eta vs tors. theta energy: -50.955 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -592.952383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.952383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.420469 (E_RNA) where: Base-Base interactions energy: -430.799 where: short stacking energy: -170.373 Base-Backbone interact. energy: -0.002 local terms energy: -162.619212 where: bonds (distance) C4'-P energy: -31.861 bonds (distance) P-C4' energy: -26.612 flat angles C4'-P-C4' energy: -31.147 flat angles P-C4'-P energy: -22.998 tors. eta vs tors. theta energy: -50.001 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: 6, replica: 7 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -577.166674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.166674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.305887 (E_RNA) where: Base-Base interactions energy: -423.485 where: short stacking energy: -162.219 Base-Backbone interact. energy: -0.003 local terms energy: -153.817781 where: bonds (distance) C4'-P energy: -26.340 bonds (distance) P-C4' energy: -26.984 flat angles C4'-P-C4' energy: -32.425 flat angles P-C4'-P energy: -20.424 tors. eta vs tors. theta energy: -47.645 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -568.105292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.105292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.432369 (E_RNA) where: Base-Base interactions energy: -423.990 where: short stacking energy: -163.056 Base-Backbone interact. energy: -0.001 local terms energy: -144.441496 where: bonds (distance) C4'-P energy: -18.509 bonds (distance) P-C4' energy: -21.483 flat angles C4'-P-C4' energy: -33.382 flat angles P-C4'-P energy: -21.542 tors. eta vs tors. theta energy: -49.526 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: 214 Temperature: 1.250000 Total energy: -559.477124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.477124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.802833 (E_RNA) where: Base-Base interactions energy: -421.608 where: short stacking energy: -162.136 Base-Backbone interact. energy: -0.004 local terms energy: -138.190697 where: bonds (distance) C4'-P energy: -20.386 bonds (distance) P-C4' energy: -17.444 flat angles C4'-P-C4' energy: -29.489 flat angles P-C4'-P energy: -22.243 tors. eta vs tors. theta energy: -48.629 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: 4 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -545.323594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.323594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.770307 (E_RNA) where: Base-Base interactions energy: -403.777 where: short stacking energy: -146.763 Base-Backbone interact. energy: -0.001 local terms energy: -141.992374 where: bonds (distance) C4'-P energy: -22.862 bonds (distance) P-C4' energy: -26.876 flat angles C4'-P-C4' energy: -28.935 flat angles P-C4'-P energy: -14.878 tors. eta vs tors. theta energy: -48.442 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: 2 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -530.862389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.862389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.476421 (E_RNA) where: Base-Base interactions energy: -411.679 where: short stacking energy: -156.265 Base-Backbone interact. energy: -0.016 local terms energy: -120.182702 where: bonds (distance) C4'-P energy: -25.027 bonds (distance) P-C4' energy: -18.387 flat angles C4'-P-C4' energy: -22.405 flat angles P-C4'-P energy: -8.800 tors. eta vs tors. theta energy: -45.563 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.401 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -613.886598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.886598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.185683 (E_RNA) where: Base-Base interactions energy: -447.204 where: short stacking energy: -173.961 Base-Backbone interact. energy: -0.041 local terms energy: -166.940434 where: bonds (distance) C4'-P energy: -28.143 bonds (distance) P-C4' energy: -25.002 flat angles C4'-P-C4' energy: -33.945 flat angles P-C4'-P energy: -28.655 tors. eta vs tors. theta energy: -51.195 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: 215 Temperature: 0.950000 Total energy: -605.159204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.159204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.343019 (E_RNA) where: Base-Base interactions energy: -440.620 where: short stacking energy: -168.506 Base-Backbone interact. energy: -0.156 local terms energy: -164.566727 where: bonds (distance) C4'-P energy: -26.399 bonds (distance) P-C4' energy: -29.909 flat angles C4'-P-C4' energy: -32.462 flat angles P-C4'-P energy: -24.934 tors. eta vs tors. theta energy: -50.862 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: 10 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -594.786525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.786525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.283099 (E_RNA) where: Base-Base interactions energy: -433.447 where: short stacking energy: -167.803 Base-Backbone interact. energy: -0.213 local terms energy: -161.623911 where: bonds (distance) C4'-P energy: -29.115 bonds (distance) P-C4' energy: -28.747 flat angles C4'-P-C4' energy: -32.318 flat angles P-C4'-P energy: -19.877 tors. eta vs tors. theta energy: -51.568 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -589.455970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.455970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.687470 (E_RNA) where: Base-Base interactions energy: -437.127 where: short stacking energy: -164.967 Base-Backbone interact. energy: -0.001 local terms energy: -152.558967 where: bonds (distance) C4'-P energy: -18.353 bonds (distance) P-C4' energy: -27.212 flat angles C4'-P-C4' energy: -35.974 flat angles P-C4'-P energy: -21.748 tors. eta vs tors. theta energy: -49.271 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: 9 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -588.897081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.897081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.166802 (E_RNA) where: Base-Base interactions energy: -435.944 where: short stacking energy: -165.640 Base-Backbone interact. energy: -0.001 local terms energy: -153.222038 where: bonds (distance) C4'-P energy: -25.142 bonds (distance) P-C4' energy: -28.922 flat angles C4'-P-C4' energy: -31.011 flat angles P-C4'-P energy: -18.176 tors. eta vs tors. theta energy: -49.972 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: 6, replica: 3 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -564.987308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.987308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.367900 (E_RNA) where: Base-Base interactions energy: -424.060 where: short stacking energy: -161.893 Base-Backbone interact. energy: -0.002 local terms energy: -141.305032 where: bonds (distance) C4'-P energy: -29.576 bonds (distance) P-C4' energy: -19.055 flat angles C4'-P-C4' energy: -23.579 flat angles P-C4'-P energy: -21.152 tors. eta vs tors. theta energy: -47.943 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -573.268543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.268543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.875564 (E_RNA) where: Base-Base interactions energy: -415.031 where: short stacking energy: -159.826 Base-Backbone interact. energy: -0.237 local terms energy: -158.607690 where: bonds (distance) C4'-P energy: -32.554 bonds (distance) P-C4' energy: -27.409 flat angles C4'-P-C4' energy: -29.525 flat angles P-C4'-P energy: -21.328 tors. eta vs tors. theta energy: -47.792 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: 8, replica: 1 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -566.484709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.484709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.707795 (E_RNA) where: Base-Base interactions energy: -429.596 where: short stacking energy: -167.045 Base-Backbone interact. energy: -0.003 local terms energy: -137.109157 where: bonds (distance) C4'-P energy: -15.272 bonds (distance) P-C4' energy: -23.569 flat angles C4'-P-C4' energy: -27.445 flat angles P-C4'-P energy: -24.341 tors. eta vs tors. theta energy: -46.482 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: 4 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -561.359883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.359883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.983672 (E_RNA) where: Base-Base interactions energy: -412.868 where: short stacking energy: -158.596 Base-Backbone interact. energy: -0.001 local terms energy: -149.114672 where: bonds (distance) C4'-P energy: -22.116 bonds (distance) P-C4' energy: -23.327 flat angles C4'-P-C4' energy: -30.884 flat angles P-C4'-P energy: -20.386 tors. eta vs tors. theta energy: -52.403 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: 10, replica: 2 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -543.458998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.458998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.940356 (E_RNA) where: Base-Base interactions energy: -399.740 where: short stacking energy: -149.635 Base-Backbone interact. energy: -0.016 local terms energy: -144.184607 where: bonds (distance) C4'-P energy: -22.175 bonds (distance) P-C4' energy: -26.891 flat angles C4'-P-C4' energy: -27.933 flat angles P-C4'-P energy: -17.602 tors. eta vs tors. theta energy: -49.583 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -617.064982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.064982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.250549 (E_RNA) where: Base-Base interactions energy: -448.324 where: short stacking energy: -172.282 Base-Backbone interact. energy: -0.001 local terms energy: -168.925739 where: bonds (distance) C4'-P energy: -27.605 bonds (distance) P-C4' energy: -32.966 flat angles C4'-P-C4' energy: -31.980 flat angles P-C4'-P energy: -26.657 tors. eta vs tors. theta energy: -49.717 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: 6 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -600.974630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.974630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.154502 (E_RNA) where: Base-Base interactions energy: -440.821 where: short stacking energy: -172.863 Base-Backbone interact. energy: -0.001 local terms energy: -160.332553 where: bonds (distance) C4'-P energy: -28.220 bonds (distance) P-C4' energy: -21.900 flat angles C4'-P-C4' energy: -32.446 flat angles P-C4'-P energy: -25.764 tors. eta vs tors. theta energy: -52.002 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -595.957458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.957458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.194872 (E_RNA) where: Base-Base interactions energy: -436.661 where: short stacking energy: -163.987 Base-Backbone interact. energy: -0.002 local terms energy: -159.531851 where: bonds (distance) C4'-P energy: -31.150 bonds (distance) P-C4' energy: -26.087 flat angles C4'-P-C4' energy: -28.805 flat angles P-C4'-P energy: -22.623 tors. eta vs tors. theta energy: -50.868 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: 216 Temperature: 1.050000 Total energy: -590.938168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.938168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.293387 (E_RNA) where: Base-Base interactions energy: -434.183 where: short stacking energy: -167.843 Base-Backbone interact. energy: -0.001 local terms energy: -158.066548 where: bonds (distance) C4'-P energy: -22.309 bonds (distance) P-C4' energy: -25.020 flat angles C4'-P-C4' energy: -32.835 flat angles P-C4'-P energy: -26.174 tors. eta vs tors. theta energy: -51.728 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.957 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -581.828506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.828506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.175921 (E_RNA) where: Base-Base interactions energy: -430.925 where: short stacking energy: -166.559 Base-Backbone interact. energy: -0.002 local terms energy: -151.312065 where: bonds (distance) C4'-P energy: -25.566 bonds (distance) P-C4' energy: -28.173 flat angles C4'-P-C4' energy: -28.799 flat angles P-C4'-P energy: -20.426 tors. eta vs tors. theta energy: -48.348 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -577.905532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.905532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.851500 (E_RNA) where: Base-Base interactions energy: -416.512 where: short stacking energy: -159.770 Base-Backbone interact. energy: -0.124 local terms energy: -162.215471 where: bonds (distance) C4'-P energy: -27.272 bonds (distance) P-C4' energy: -31.101 flat angles C4'-P-C4' energy: -30.424 flat angles P-C4'-P energy: -21.569 tors. eta vs tors. theta energy: -51.850 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -566.504148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.504148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.878644 (E_RNA) where: Base-Base interactions energy: -421.594 where: short stacking energy: -163.834 Base-Backbone interact. energy: -0.002 local terms energy: -145.282972 where: bonds (distance) C4'-P energy: -22.774 bonds (distance) P-C4' energy: -23.231 flat angles C4'-P-C4' energy: -26.239 flat angles P-C4'-P energy: -22.798 tors. eta vs tors. theta energy: -50.242 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -559.517969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.517969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.153304 (E_RNA) where: Base-Base interactions energy: -408.918 where: short stacking energy: -155.505 Base-Backbone interact. energy: -0.001 local terms energy: -151.234342 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -25.297 flat angles C4'-P-C4' energy: -28.688 flat angles P-C4'-P energy: -24.155 tors. eta vs tors. theta energy: -47.729 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -548.460332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.460332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.756384 (E_RNA) where: Base-Base interactions energy: -401.864 where: short stacking energy: -149.800 Base-Backbone interact. energy: -0.157 local terms energy: -146.735875 where: bonds (distance) C4'-P energy: -21.072 bonds (distance) P-C4' energy: -27.422 flat angles C4'-P-C4' energy: -31.744 flat angles P-C4'-P energy: -21.263 tors. eta vs tors. theta energy: -45.234 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: 4 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -561.577834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.577834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.261172 (E_RNA) where: Base-Base interactions energy: -409.704 where: short stacking energy: -154.246 Base-Backbone interact. energy: -0.595 local terms energy: -151.962690 where: bonds (distance) C4'-P energy: -19.242 bonds (distance) P-C4' energy: -25.367 flat angles C4'-P-C4' energy: -30.568 flat angles P-C4'-P energy: -26.173 tors. eta vs tors. theta energy: -50.613 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: 8 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -614.115181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.115181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.184688 (E_RNA) where: Base-Base interactions energy: -445.470 where: short stacking energy: -172.461 Base-Backbone interact. energy: -0.000 local terms energy: -168.714013 where: bonds (distance) C4'-P energy: -27.613 bonds (distance) P-C4' energy: -29.307 flat angles C4'-P-C4' energy: -36.183 flat angles P-C4'-P energy: -23.117 tors. eta vs tors. theta energy: -52.494 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -610.952781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.952781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.155386 (E_RNA) where: Base-Base interactions energy: -451.977 where: short stacking energy: -176.995 Base-Backbone interact. energy: -0.001 local terms energy: -159.177403 where: bonds (distance) C4'-P energy: -30.865 bonds (distance) P-C4' energy: -27.682 flat angles C4'-P-C4' energy: -30.476 flat angles P-C4'-P energy: -18.223 tors. eta vs tors. theta energy: -51.931 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -589.981959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.981959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.229907 (E_RNA) where: Base-Base interactions energy: -435.778 where: short stacking energy: -170.607 Base-Backbone interact. energy: -0.003 local terms energy: -154.448280 where: bonds (distance) C4'-P energy: -27.030 bonds (distance) P-C4' energy: -25.979 flat angles C4'-P-C4' energy: -32.331 flat angles P-C4'-P energy: -19.293 tors. eta vs tors. theta energy: -49.816 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -594.956680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.956680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.358368 (E_RNA) where: Base-Base interactions energy: -426.712 where: short stacking energy: -164.919 Base-Backbone interact. energy: 0.379 local terms energy: -169.706897 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -30.215 flat angles C4'-P-C4' energy: -37.109 flat angles P-C4'-P energy: -27.804 tors. eta vs tors. theta energy: -50.518 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.682 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -579.609637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.609637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.942185 (E_RNA) where: Base-Base interactions energy: -425.971 where: short stacking energy: -160.847 Base-Backbone interact. energy: -0.003 local terms energy: -153.968101 where: bonds (distance) C4'-P energy: -26.931 bonds (distance) P-C4' energy: -28.653 flat angles C4'-P-C4' energy: -30.583 flat angles P-C4'-P energy: -20.806 tors. eta vs tors. theta energy: -46.994 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: 1 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -567.367435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.367435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.903172 (E_RNA) where: Base-Base interactions energy: -418.654 where: short stacking energy: -159.164 Base-Backbone interact. energy: -0.841 local terms energy: -148.408071 where: bonds (distance) C4'-P energy: -29.386 bonds (distance) P-C4' energy: -21.662 flat angles C4'-P-C4' energy: -28.499 flat angles P-C4'-P energy: -21.071 tors. eta vs tors. theta energy: -47.791 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -558.445881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.445881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.662590 (E_RNA) where: Base-Base interactions energy: -418.736 where: short stacking energy: -158.221 Base-Backbone interact. energy: -0.004 local terms energy: -139.922273 where: bonds (distance) C4'-P energy: -25.595 bonds (distance) P-C4' energy: -26.740 flat angles C4'-P-C4' energy: -23.937 flat angles P-C4'-P energy: -18.268 tors. eta vs tors. theta energy: -45.382 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -569.206837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.206837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.394204 (E_RNA) where: Base-Base interactions energy: -425.566 where: short stacking energy: -160.169 Base-Backbone interact. energy: -0.001 local terms energy: -143.827388 where: bonds (distance) C4'-P energy: -25.518 bonds (distance) P-C4' energy: -21.243 flat angles C4'-P-C4' energy: -27.699 flat angles P-C4'-P energy: -21.534 tors. eta vs tors. theta energy: -47.834 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: 2 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -551.587036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.587036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.957683 (E_RNA) where: Base-Base interactions energy: -420.266 where: short stacking energy: -153.529 Base-Backbone interact. energy: -0.266 local terms energy: -131.425477 where: bonds (distance) C4'-P energy: -24.496 bonds (distance) P-C4' energy: -17.461 flat angles C4'-P-C4' energy: -27.903 flat angles P-C4'-P energy: -12.645 tors. eta vs tors. theta energy: -48.919 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -558.610592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.610592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.641001 (E_RNA) where: Base-Base interactions energy: -409.162 where: short stacking energy: -156.340 Base-Backbone interact. energy: -0.002 local terms energy: -149.477284 where: bonds (distance) C4'-P energy: -25.051 bonds (distance) P-C4' energy: -26.846 flat angles C4'-P-C4' energy: -25.509 flat angles P-C4'-P energy: -23.745 tors. eta vs tors. theta energy: -48.326 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: 1, replica: 5 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -620.520420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.520420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.702990 (E_RNA) where: Base-Base interactions energy: -451.272 where: short stacking energy: -177.367 Base-Backbone interact. energy: -0.001 local terms energy: -169.430346 where: bonds (distance) C4'-P energy: -30.255 bonds (distance) P-C4' energy: -23.412 flat angles C4'-P-C4' energy: -34.371 flat angles P-C4'-P energy: -28.762 tors. eta vs tors. theta energy: -52.631 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: 8 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -607.196978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.196978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.530991 (E_RNA) where: Base-Base interactions energy: -443.185 where: short stacking energy: -166.484 Base-Backbone interact. energy: -0.002 local terms energy: -164.343608 where: bonds (distance) C4'-P energy: -22.882 bonds (distance) P-C4' energy: -30.032 flat angles C4'-P-C4' energy: -34.135 flat angles P-C4'-P energy: -26.560 tors. eta vs tors. theta energy: -50.735 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -585.990320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.990320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.300968 (E_RNA) where: Base-Base interactions energy: -434.198 where: short stacking energy: -167.278 Base-Backbone interact. energy: -0.127 local terms energy: -151.976125 where: bonds (distance) C4'-P energy: -23.419 bonds (distance) P-C4' energy: -26.444 flat angles C4'-P-C4' energy: -28.990 flat angles P-C4'-P energy: -22.229 tors. eta vs tors. theta energy: -50.895 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: 4, replica: 10 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -587.277178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.277178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.500370 (E_RNA) where: Base-Base interactions energy: -431.733 where: short stacking energy: -166.991 Base-Backbone interact. energy: -0.004 local terms energy: -156.189916 where: bonds (distance) C4'-P energy: -25.316 bonds (distance) P-C4' energy: -30.815 flat angles C4'-P-C4' energy: -31.344 flat angles P-C4'-P energy: -19.784 tors. eta vs tors. theta energy: -48.931 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.427 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -582.783520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.783520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.935972 (E_RNA) where: Base-Base interactions energy: -428.488 where: short stacking energy: -167.359 Base-Backbone interact. energy: -0.002 local terms energy: -154.446289 where: bonds (distance) C4'-P energy: -30.018 bonds (distance) P-C4' energy: -24.366 flat angles C4'-P-C4' energy: -28.524 flat angles P-C4'-P energy: -22.593 tors. eta vs tors. theta energy: -48.945 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -562.545489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.545489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.844785 (E_RNA) where: Base-Base interactions energy: -416.623 where: short stacking energy: -155.445 Base-Backbone interact. energy: -0.002 local terms energy: -146.219488 where: bonds (distance) C4'-P energy: -23.803 bonds (distance) P-C4' energy: -27.376 flat angles C4'-P-C4' energy: -25.686 flat angles P-C4'-P energy: -20.546 tors. eta vs tors. theta energy: -48.809 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: 7 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -573.022647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.022647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.324425 (E_RNA) where: Base-Base interactions energy: -429.056 where: short stacking energy: -162.696 Base-Backbone interact. energy: -0.004 local terms energy: -144.264790 where: bonds (distance) C4'-P energy: -21.284 bonds (distance) P-C4' energy: -24.137 flat angles C4'-P-C4' energy: -31.376 flat angles P-C4'-P energy: -18.075 tors. eta vs tors. theta energy: -49.391 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -569.352619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.352619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.678518 (E_RNA) where: Base-Base interactions energy: -427.237 where: short stacking energy: -158.095 Base-Backbone interact. energy: -0.005 local terms energy: -142.436413 where: bonds (distance) C4'-P energy: -19.341 bonds (distance) P-C4' energy: -23.534 flat angles C4'-P-C4' energy: -32.176 flat angles P-C4'-P energy: -18.554 tors. eta vs tors. theta energy: -48.832 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: 4 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -568.373472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.373472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.025319 (E_RNA) where: Base-Base interactions energy: -416.111 where: short stacking energy: -152.500 Base-Backbone interact. energy: 1.092 local terms energy: -154.006403 where: bonds (distance) C4'-P energy: -20.276 bonds (distance) P-C4' energy: -30.925 flat angles C4'-P-C4' energy: -31.953 flat angles P-C4'-P energy: -19.893 tors. eta vs tors. theta energy: -50.959 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -542.541840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.541840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.607049 (E_RNA) where: Base-Base interactions energy: -399.025 where: short stacking energy: -149.552 Base-Backbone interact. energy: -0.004 local terms energy: -144.042910 where: bonds (distance) C4'-P energy: -28.155 bonds (distance) P-C4' energy: -19.739 flat angles C4'-P-C4' energy: -28.231 flat angles P-C4'-P energy: -19.996 tors. eta vs tors. theta energy: -47.921 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.464 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -604.198729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.198729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.242156 (E_RNA) where: Base-Base interactions energy: -444.800 where: short stacking energy: -171.845 Base-Backbone interact. energy: -0.001 local terms energy: -159.441245 where: bonds (distance) C4'-P energy: -25.975 bonds (distance) P-C4' energy: -25.086 flat angles C4'-P-C4' energy: -33.225 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -52.514 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -602.084720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.084720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.329775 (E_RNA) where: Base-Base interactions energy: -440.472 where: short stacking energy: -170.739 Base-Backbone interact. energy: -0.157 local terms energy: -161.701462 where: bonds (distance) C4'-P energy: -25.969 bonds (distance) P-C4' energy: -29.367 flat angles C4'-P-C4' energy: -30.930 flat angles P-C4'-P energy: -23.842 tors. eta vs tors. theta energy: -51.594 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -596.712759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.712759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.866721 (E_RNA) where: Base-Base interactions energy: -439.672 where: short stacking energy: -167.415 Base-Backbone interact. energy: -0.281 local terms energy: -156.914116 where: bonds (distance) C4'-P energy: -22.678 bonds (distance) P-C4' energy: -29.587 flat angles C4'-P-C4' energy: -30.943 flat angles P-C4'-P energy: -24.334 tors. eta vs tors. theta energy: -49.373 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: 1 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -589.618910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.618910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.940159 (E_RNA) where: Base-Base interactions energy: -436.454 where: short stacking energy: -171.113 Base-Backbone interact. energy: -0.163 local terms energy: -153.323078 where: bonds (distance) C4'-P energy: -19.838 bonds (distance) P-C4' energy: -30.393 flat angles C4'-P-C4' energy: -30.149 flat angles P-C4'-P energy: -21.143 tors. eta vs tors. theta energy: -51.800 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -584.174936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.174936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.424343 (E_RNA) where: Base-Base interactions energy: -422.273 where: short stacking energy: -163.105 Base-Backbone interact. energy: -0.000 local terms energy: -162.150835 where: bonds (distance) C4'-P energy: -28.565 bonds (distance) P-C4' energy: -24.850 flat angles C4'-P-C4' energy: -35.113 flat angles P-C4'-P energy: -24.921 tors. eta vs tors. theta energy: -48.702 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: 7 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -574.063238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.063238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.251378 (E_RNA) where: Base-Base interactions energy: -422.109 where: short stacking energy: -160.095 Base-Backbone interact. energy: -0.056 local terms energy: -152.085515 where: bonds (distance) C4'-P energy: -23.820 bonds (distance) P-C4' energy: -24.115 flat angles C4'-P-C4' energy: -32.301 flat angles P-C4'-P energy: -23.271 tors. eta vs tors. theta energy: -48.578 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: 3 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -563.013965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.013965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.692510 (E_RNA) where: Base-Base interactions energy: -411.139 where: short stacking energy: -152.527 Base-Backbone interact. energy: -0.316 local terms energy: -153.023741 where: bonds (distance) C4'-P energy: -26.926 bonds (distance) P-C4' energy: -29.913 flat angles C4'-P-C4' energy: -30.428 flat angles P-C4'-P energy: -17.235 tors. eta vs tors. theta energy: -48.522 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.786 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -568.372044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.372044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.902080 (E_RNA) where: Base-Base interactions energy: -415.362 where: short stacking energy: -162.363 Base-Backbone interact. energy: -0.293 local terms energy: -153.246972 where: bonds (distance) C4'-P energy: -28.068 bonds (distance) P-C4' energy: -25.422 flat angles C4'-P-C4' energy: -30.424 flat angles P-C4'-P energy: -20.538 tors. eta vs tors. theta energy: -48.795 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -549.028238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.028238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.334008 (E_RNA) where: Base-Base interactions energy: -410.880 where: short stacking energy: -157.963 Base-Backbone interact. energy: -0.167 local terms energy: -138.287152 where: bonds (distance) C4'-P energy: -23.025 bonds (distance) P-C4' energy: -19.415 flat angles C4'-P-C4' energy: -30.581 flat angles P-C4'-P energy: -19.889 tors. eta vs tors. theta energy: -45.378 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -538.792101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.792101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.056385 (E_RNA) where: Base-Base interactions energy: -407.466 where: short stacking energy: -163.134 Base-Backbone interact. energy: -0.001 local terms energy: -133.670877 where: bonds (distance) C4'-P energy: -22.924 bonds (distance) P-C4' energy: -18.388 flat angles C4'-P-C4' energy: -28.906 flat angles P-C4'-P energy: -13.825 tors. eta vs tors. theta energy: -49.627 Dist. restrs. and SS energy: 1.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.082 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -609.080640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.080640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.650949 (E_RNA) where: Base-Base interactions energy: -441.976 where: short stacking energy: -173.527 Base-Backbone interact. energy: -0.000 local terms energy: -167.674923 where: bonds (distance) C4'-P energy: -25.129 bonds (distance) P-C4' energy: -28.915 flat angles C4'-P-C4' energy: -35.574 flat angles P-C4'-P energy: -26.238 tors. eta vs tors. theta energy: -51.819 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -606.538752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.538752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.834236 (E_RNA) where: Base-Base interactions energy: -442.014 where: short stacking energy: -171.990 Base-Backbone interact. energy: -0.001 local terms energy: -164.819457 where: bonds (distance) C4'-P energy: -27.548 bonds (distance) P-C4' energy: -28.574 flat angles C4'-P-C4' energy: -34.756 flat angles P-C4'-P energy: -24.255 tors. eta vs tors. theta energy: -49.686 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: 6 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -600.964067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.964067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.178261 (E_RNA) where: Base-Base interactions energy: -437.013 where: short stacking energy: -170.905 Base-Backbone interact. energy: -0.000 local terms energy: -164.164934 where: bonds (distance) C4'-P energy: -30.171 bonds (distance) P-C4' energy: -27.568 flat angles C4'-P-C4' energy: -32.297 flat angles P-C4'-P energy: -26.432 tors. eta vs tors. theta energy: -47.697 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -587.311845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.311845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.703602 (E_RNA) where: Base-Base interactions energy: -425.320 where: short stacking energy: -162.895 Base-Backbone interact. energy: -0.302 local terms energy: -162.080916 where: bonds (distance) C4'-P energy: -29.116 bonds (distance) P-C4' energy: -26.045 flat angles C4'-P-C4' energy: -32.438 flat angles P-C4'-P energy: -24.196 tors. eta vs tors. theta energy: -50.286 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: 10 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -585.350029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.350029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.564683 (E_RNA) where: Base-Base interactions energy: -431.422 where: short stacking energy: -168.333 Base-Backbone interact. energy: -0.000 local terms energy: -154.142653 where: bonds (distance) C4'-P energy: -25.486 bonds (distance) P-C4' energy: -25.990 flat angles C4'-P-C4' energy: -29.858 flat angles P-C4'-P energy: -24.096 tors. eta vs tors. theta energy: -48.713 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: 7 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -574.923887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.923887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.126290 (E_RNA) where: Base-Base interactions energy: -434.526 where: short stacking energy: -165.385 Base-Backbone interact. energy: -0.001 local terms energy: -140.599080 where: bonds (distance) C4'-P energy: -16.122 bonds (distance) P-C4' energy: -21.981 flat angles C4'-P-C4' energy: -27.982 flat angles P-C4'-P energy: -24.302 tors. eta vs tors. theta energy: -50.213 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: 7, replica: 4 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -561.818900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.818900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.983702 (E_RNA) where: Base-Base interactions energy: -421.429 where: short stacking energy: -162.755 Base-Backbone interact. energy: -0.123 local terms energy: -140.431078 where: bonds (distance) C4'-P energy: -18.873 bonds (distance) P-C4' energy: -21.998 flat angles C4'-P-C4' energy: -30.109 flat angles P-C4'-P energy: -22.595 tors. eta vs tors. theta energy: -46.856 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -568.754515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.754515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.101034 (E_RNA) where: Base-Base interactions energy: -420.426 where: short stacking energy: -155.626 Base-Backbone interact. energy: 0.123 local terms energy: -149.740558 where: bonds (distance) C4'-P energy: -15.598 bonds (distance) P-C4' energy: -29.348 flat angles C4'-P-C4' energy: -31.349 flat angles P-C4'-P energy: -23.576 tors. eta vs tors. theta energy: -49.869 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.942 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -558.001865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.001865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.355869 (E_RNA) where: Base-Base interactions energy: -408.238 where: short stacking energy: -156.542 Base-Backbone interact. energy: -0.002 local terms energy: -150.266694 where: bonds (distance) C4'-P energy: -22.477 bonds (distance) P-C4' energy: -27.079 flat angles C4'-P-C4' energy: -34.044 flat angles P-C4'-P energy: -15.964 tors. eta vs tors. theta energy: -50.703 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -549.467759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.467759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.752189 (E_RNA) where: Base-Base interactions energy: -408.945 where: short stacking energy: -158.797 Base-Backbone interact. energy: -0.021 local terms energy: -140.786169 where: bonds (distance) C4'-P energy: -20.857 bonds (distance) P-C4' energy: -25.625 flat angles C4'-P-C4' energy: -28.888 flat angles P-C4'-P energy: -16.822 tors. eta vs tors. theta energy: -48.594 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: 1, replica: 8 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -609.363766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.363766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.363766 (E_RNA) where: Base-Base interactions energy: -445.828 where: short stacking energy: -174.661 Base-Backbone interact. energy: -0.001 local terms energy: -163.980063 where: bonds (distance) C4'-P energy: -28.246 bonds (distance) P-C4' energy: -27.285 flat angles C4'-P-C4' energy: -33.921 flat angles P-C4'-P energy: -23.786 tors. eta vs tors. theta energy: -50.741 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.446 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -608.414883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.414883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.631928 (E_RNA) where: Base-Base interactions energy: -443.064 where: short stacking energy: -168.945 Base-Backbone interact. energy: -0.001 local terms energy: -165.567268 where: bonds (distance) C4'-P energy: -26.954 bonds (distance) P-C4' energy: -31.140 flat angles C4'-P-C4' energy: -31.536 flat angles P-C4'-P energy: -27.144 tors. eta vs tors. theta energy: -48.793 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: 5 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -587.933697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.933697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.036617 (E_RNA) where: Base-Base interactions energy: -445.261 where: short stacking energy: -169.996 Base-Backbone interact. energy: -0.001 local terms energy: -142.775000 where: bonds (distance) C4'-P energy: -17.292 bonds (distance) P-C4' energy: -22.801 flat angles C4'-P-C4' energy: -28.089 flat angles P-C4'-P energy: -26.324 tors. eta vs tors. theta energy: -48.270 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: 10 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -593.652454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.652454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.988134 (E_RNA) where: Base-Base interactions energy: -436.945 where: short stacking energy: -165.821 Base-Backbone interact. energy: -0.024 local terms energy: -157.019435 where: bonds (distance) C4'-P energy: -24.603 bonds (distance) P-C4' energy: -27.186 flat angles C4'-P-C4' energy: -32.870 flat angles P-C4'-P energy: -22.442 tors. eta vs tors. theta energy: -49.918 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -582.759846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.759846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.076000 (E_RNA) where: Base-Base interactions energy: -426.206 where: short stacking energy: -167.218 Base-Backbone interact. energy: -0.594 local terms energy: -156.276212 where: bonds (distance) C4'-P energy: -20.870 bonds (distance) P-C4' energy: -31.675 flat angles C4'-P-C4' energy: -28.296 flat angles P-C4'-P energy: -25.515 tors. eta vs tors. theta energy: -49.920 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: 221 Temperature: 1.150000 Total energy: -580.314045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.314045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.703458 (E_RNA) where: Base-Base interactions energy: -421.393 where: short stacking energy: -161.917 Base-Backbone interact. energy: -0.310 local terms energy: -158.999896 where: bonds (distance) C4'-P energy: -27.614 bonds (distance) P-C4' energy: -30.139 flat angles C4'-P-C4' energy: -29.305 flat angles P-C4'-P energy: -23.970 tors. eta vs tors. theta energy: -47.972 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -572.053017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.053017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.277278 (E_RNA) where: Base-Base interactions energy: -422.296 where: short stacking energy: -165.287 Base-Backbone interact. energy: -0.498 local terms energy: -149.482836 where: bonds (distance) C4'-P energy: -27.410 bonds (distance) P-C4' energy: -21.855 flat angles C4'-P-C4' energy: -29.928 flat angles P-C4'-P energy: -20.187 tors. eta vs tors. theta energy: -50.103 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: 8, replica: 2 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -565.413742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.413742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.708602 (E_RNA) where: Base-Base interactions energy: -423.230 where: short stacking energy: -161.557 Base-Backbone interact. energy: -0.002 local terms energy: -142.477003 where: bonds (distance) C4'-P energy: -20.532 bonds (distance) P-C4' energy: -22.679 flat angles C4'-P-C4' energy: -28.828 flat angles P-C4'-P energy: -20.316 tors. eta vs tors. theta energy: -50.122 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -550.300449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.300449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.562231 (E_RNA) where: Base-Base interactions energy: -410.414 where: short stacking energy: -157.042 Base-Backbone interact. energy: -0.123 local terms energy: -141.897299 where: bonds (distance) C4'-P energy: -22.264 bonds (distance) P-C4' energy: -27.141 flat angles C4'-P-C4' energy: -26.281 flat angles P-C4'-P energy: -18.740 tors. eta vs tors. theta energy: -47.471 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.872 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -548.631870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.631870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.025364 (E_RNA) where: Base-Base interactions energy: -411.924 where: short stacking energy: -158.494 Base-Backbone interact. energy: -0.033 local terms energy: -137.069068 where: bonds (distance) C4'-P energy: -20.050 bonds (distance) P-C4' energy: -20.986 flat angles C4'-P-C4' energy: -24.951 flat angles P-C4'-P energy: -21.059 tors. eta vs tors. theta energy: -50.023 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: 8 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -610.564997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.564997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.961504 (E_RNA) where: Base-Base interactions energy: -444.430 where: short stacking energy: -171.243 Base-Backbone interact. energy: -0.000 local terms energy: -166.531349 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -32.788 flat angles C4'-P-C4' energy: -33.409 flat angles P-C4'-P energy: -24.377 tors. eta vs tors. theta energy: -49.715 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: 6 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -604.136600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.136600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.387315 (E_RNA) where: Base-Base interactions energy: -444.269 where: short stacking energy: -174.549 Base-Backbone interact. energy: -0.002 local terms energy: -160.115601 where: bonds (distance) C4'-P energy: -27.459 bonds (distance) P-C4' energy: -28.878 flat angles C4'-P-C4' energy: -30.377 flat angles P-C4'-P energy: -23.580 tors. eta vs tors. theta energy: -49.821 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: 5 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -588.108563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.108563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.569505 (E_RNA) where: Base-Base interactions energy: -437.118 where: short stacking energy: -167.642 Base-Backbone interact. energy: -0.000 local terms energy: -151.451032 where: bonds (distance) C4'-P energy: -22.177 bonds (distance) P-C4' energy: -21.079 flat angles C4'-P-C4' energy: -32.515 flat angles P-C4'-P energy: -26.067 tors. eta vs tors. theta energy: -49.614 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: 10 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -582.056183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.056183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.145447 (E_RNA) where: Base-Base interactions energy: -423.473 where: short stacking energy: -166.411 Base-Backbone interact. energy: -0.002 local terms energy: -158.670362 where: bonds (distance) C4'-P energy: -26.495 bonds (distance) P-C4' energy: -27.078 flat angles C4'-P-C4' energy: -32.586 flat angles P-C4'-P energy: -24.098 tors. eta vs tors. theta energy: -48.413 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: 222 Temperature: 1.100000 Total energy: -584.196331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.196331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.407160 (E_RNA) where: Base-Base interactions energy: -431.219 where: short stacking energy: -165.097 Base-Backbone interact. energy: -0.001 local terms energy: -153.186927 where: bonds (distance) C4'-P energy: -25.476 bonds (distance) P-C4' energy: -29.932 flat angles C4'-P-C4' energy: -28.644 flat angles P-C4'-P energy: -19.595 tors. eta vs tors. theta energy: -49.540 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: 1 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -564.328755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.328755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.741489 (E_RNA) where: Base-Base interactions energy: -423.645 where: short stacking energy: -161.583 Base-Backbone interact. energy: 1.064 local terms energy: -142.160595 where: bonds (distance) C4'-P energy: -22.591 bonds (distance) P-C4' energy: -24.536 flat angles C4'-P-C4' energy: -29.415 flat angles P-C4'-P energy: -17.219 tors. eta vs tors. theta energy: -48.400 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -574.522897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.522897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.666901 (E_RNA) where: Base-Base interactions energy: -426.965 where: short stacking energy: -161.401 Base-Backbone interact. energy: -0.001 local terms energy: -147.701062 where: bonds (distance) C4'-P energy: -18.081 bonds (distance) P-C4' energy: -26.997 flat angles C4'-P-C4' energy: -33.648 flat angles P-C4'-P energy: -19.584 tors. eta vs tors. theta energy: -49.390 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -567.949069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.949069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.205449 (E_RNA) where: Base-Base interactions energy: -418.916 where: short stacking energy: -164.027 Base-Backbone interact. energy: -0.001 local terms energy: -149.288142 where: bonds (distance) C4'-P energy: -22.260 bonds (distance) P-C4' energy: -30.007 flat angles C4'-P-C4' energy: -29.740 flat angles P-C4'-P energy: -15.768 tors. eta vs tors. theta energy: -51.513 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -551.606296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.606296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.995270 (E_RNA) where: Base-Base interactions energy: -406.627 where: short stacking energy: -157.960 Base-Backbone interact. energy: -0.003 local terms energy: -145.365634 where: bonds (distance) C4'-P energy: -28.078 bonds (distance) P-C4' energy: -22.597 flat angles C4'-P-C4' energy: -25.779 flat angles P-C4'-P energy: -19.950 tors. eta vs tors. theta energy: -48.962 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: 222 Temperature: 1.350000 Total energy: -536.325007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.325007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.675264 (E_RNA) where: Base-Base interactions energy: -410.178 where: short stacking energy: -150.540 Base-Backbone interact. energy: -0.076 local terms energy: -127.845837 where: bonds (distance) C4'-P energy: -15.369 bonds (distance) P-C4' energy: -20.401 flat angles C4'-P-C4' energy: -31.787 flat angles P-C4'-P energy: -10.714 tors. eta vs tors. theta energy: -49.575 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.425 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -608.342961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.342961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.552622 (E_RNA) where: Base-Base interactions energy: -437.409 where: short stacking energy: -168.074 Base-Backbone interact. energy: -0.000 local terms energy: -171.143369 where: bonds (distance) C4'-P energy: -31.024 bonds (distance) P-C4' energy: -30.949 flat angles C4'-P-C4' energy: -33.333 flat angles P-C4'-P energy: -23.071 tors. eta vs tors. theta energy: -52.767 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -597.734447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.734447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.815801 (E_RNA) where: Base-Base interactions energy: -440.018 where: short stacking energy: -169.063 Base-Backbone interact. energy: -0.008 local terms energy: -157.790733 where: bonds (distance) C4'-P energy: -26.675 bonds (distance) P-C4' energy: -25.733 flat angles C4'-P-C4' energy: -32.872 flat angles P-C4'-P energy: -22.036 tors. eta vs tors. theta energy: -50.474 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -596.063917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.063917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.597087 (E_RNA) where: Base-Base interactions energy: -440.294 where: short stacking energy: -171.303 Base-Backbone interact. energy: -0.001 local terms energy: -156.302738 where: bonds (distance) C4'-P energy: -25.668 bonds (distance) P-C4' energy: -22.759 flat angles C4'-P-C4' energy: -34.111 flat angles P-C4'-P energy: -23.406 tors. eta vs tors. theta energy: -50.359 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: 223 Temperature: 1.050000 Total energy: -595.129447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.129447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.337020 (E_RNA) where: Base-Base interactions energy: -432.715 where: short stacking energy: -168.468 Base-Backbone interact. energy: -0.001 local terms energy: -162.621741 where: bonds (distance) C4'-P energy: -29.356 bonds (distance) P-C4' energy: -26.134 flat angles C4'-P-C4' energy: -31.612 flat angles P-C4'-P energy: -25.683 tors. eta vs tors. theta energy: -49.837 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: 10 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -582.832370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.832370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.157157 (E_RNA) where: Base-Base interactions energy: -430.186 where: short stacking energy: -167.990 Base-Backbone interact. energy: -0.004 local terms energy: -152.967684 where: bonds (distance) C4'-P energy: -29.104 bonds (distance) P-C4' energy: -23.333 flat angles C4'-P-C4' energy: -31.598 flat angles P-C4'-P energy: -16.662 tors. eta vs tors. theta energy: -52.272 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: 6, replica: 7 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -569.162122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.162122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.492330 (E_RNA) where: Base-Base interactions energy: -425.983 where: short stacking energy: -165.368 Base-Backbone interact. energy: -0.001 local terms energy: -143.507631 where: bonds (distance) C4'-P energy: -28.176 bonds (distance) P-C4' energy: -17.687 flat angles C4'-P-C4' energy: -30.222 flat angles P-C4'-P energy: -18.333 tors. eta vs tors. theta energy: -49.089 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -559.237247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.237247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.568306 (E_RNA) where: Base-Base interactions energy: -408.489 where: short stacking energy: -151.311 Base-Backbone interact. energy: -0.015 local terms energy: -151.064485 where: bonds (distance) C4'-P energy: -23.291 bonds (distance) P-C4' energy: -32.552 flat angles C4'-P-C4' energy: -33.126 flat angles P-C4'-P energy: -15.508 tors. eta vs tors. theta energy: -46.588 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: 9 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -558.179766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.179766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.553752 (E_RNA) where: Base-Base interactions energy: -416.202 where: short stacking energy: -158.798 Base-Backbone interact. energy: -0.001 local terms energy: -142.350111 where: bonds (distance) C4'-P energy: -25.895 bonds (distance) P-C4' energy: -21.982 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -15.378 tors. eta vs tors. theta energy: -49.726 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: 9, replica: 2 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -564.027674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.027674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.253372 (E_RNA) where: Base-Base interactions energy: -418.041 where: short stacking energy: -160.267 Base-Backbone interact. energy: -0.001 local terms energy: -146.211248 where: bonds (distance) C4'-P energy: -23.047 bonds (distance) P-C4' energy: -19.446 flat angles C4'-P-C4' energy: -31.481 flat angles P-C4'-P energy: -23.429 tors. eta vs tors. theta energy: -48.809 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -543.472451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.472451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.944278 (E_RNA) where: Base-Base interactions energy: -408.017 where: short stacking energy: -156.533 Base-Backbone interact. energy: -0.009 local terms energy: -135.918255 where: bonds (distance) C4'-P energy: -18.778 bonds (distance) P-C4' energy: -25.214 flat angles C4'-P-C4' energy: -26.698 flat angles P-C4'-P energy: -16.665 tors. eta vs tors. theta energy: -48.563 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: 8 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -612.628402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.628402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.754170 (E_RNA) where: Base-Base interactions energy: -441.686 where: short stacking energy: -168.662 Base-Backbone interact. energy: -0.001 local terms energy: -171.579963 where: bonds (distance) C4'-P energy: -27.816 bonds (distance) P-C4' energy: -28.129 flat angles C4'-P-C4' energy: -33.187 flat angles P-C4'-P energy: -29.889 tors. eta vs tors. theta energy: -52.559 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.513 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -600.964567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.964567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.074911 (E_RNA) where: Base-Base interactions energy: -440.358 where: short stacking energy: -167.621 Base-Backbone interact. energy: -0.001 local terms energy: -160.715358 where: bonds (distance) C4'-P energy: -26.678 bonds (distance) P-C4' energy: -26.916 flat angles C4'-P-C4' energy: -33.272 flat angles P-C4'-P energy: -23.455 tors. eta vs tors. theta energy: -50.394 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -591.368165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.368165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.571373 (E_RNA) where: Base-Base interactions energy: -434.362 where: short stacking energy: -165.550 Base-Backbone interact. energy: -0.239 local terms energy: -156.969681 where: bonds (distance) C4'-P energy: -24.732 bonds (distance) P-C4' energy: -26.120 flat angles C4'-P-C4' energy: -32.058 flat angles P-C4'-P energy: -22.886 tors. eta vs tors. theta energy: -51.174 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: 4, replica: 6 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -600.175560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.175560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.442207 (E_RNA) where: Base-Base interactions energy: -431.098 where: short stacking energy: -168.398 Base-Backbone interact. energy: -0.000 local terms energy: -169.343727 where: bonds (distance) C4'-P energy: -26.904 bonds (distance) P-C4' energy: -32.986 flat angles C4'-P-C4' energy: -31.998 flat angles P-C4'-P energy: -25.624 tors. eta vs tors. theta energy: -51.832 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -587.762572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.762572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.859451 (E_RNA) where: Base-Base interactions energy: -436.065 where: short stacking energy: -164.707 Base-Backbone interact. energy: -0.537 local terms energy: -151.257005 where: bonds (distance) C4'-P energy: -24.877 bonds (distance) P-C4' energy: -28.837 flat angles C4'-P-C4' energy: -28.047 flat angles P-C4'-P energy: -21.692 tors. eta vs tors. theta energy: -47.804 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -571.080456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.080456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.513311 (E_RNA) where: Base-Base interactions energy: -416.676 where: short stacking energy: -160.096 Base-Backbone interact. energy: -0.011 local terms energy: -154.826695 where: bonds (distance) C4'-P energy: -21.641 bonds (distance) P-C4' energy: -31.064 flat angles C4'-P-C4' energy: -31.584 flat angles P-C4'-P energy: -23.846 tors. eta vs tors. theta energy: -46.692 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: 9 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -571.665312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.665312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.901682 (E_RNA) where: Base-Base interactions energy: -421.205 where: short stacking energy: -156.079 Base-Backbone interact. energy: -0.000 local terms energy: -150.696228 where: bonds (distance) C4'-P energy: -24.615 bonds (distance) P-C4' energy: -21.798 flat angles C4'-P-C4' energy: -29.892 flat angles P-C4'-P energy: -25.299 tors. eta vs tors. theta energy: -49.093 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -556.318896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.318896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.635133 (E_RNA) where: Base-Base interactions energy: -411.945 where: short stacking energy: -151.088 Base-Backbone interact. energy: -0.010 local terms energy: -144.680013 where: bonds (distance) C4'-P energy: -25.022 bonds (distance) P-C4' energy: -28.259 flat angles C4'-P-C4' energy: -24.982 flat angles P-C4'-P energy: -20.846 tors. eta vs tors. theta energy: -45.570 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: 9, replica: 3 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -553.504994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.504994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.915235 (E_RNA) where: Base-Base interactions energy: -420.058 where: short stacking energy: -160.779 Base-Backbone interact. energy: -0.242 local terms energy: -133.614957 where: bonds (distance) C4'-P energy: -16.395 bonds (distance) P-C4' energy: -21.883 flat angles C4'-P-C4' energy: -27.676 flat angles P-C4'-P energy: -18.460 tors. eta vs tors. theta energy: -49.201 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -554.757468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.757468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.299460 (E_RNA) where: Base-Base interactions energy: -419.563 where: short stacking energy: -156.212 Base-Backbone interact. energy: -0.003 local terms energy: -135.733870 where: bonds (distance) C4'-P energy: -19.889 bonds (distance) P-C4' energy: -18.931 flat angles C4'-P-C4' energy: -24.665 flat angles P-C4'-P energy: -23.953 tors. eta vs tors. theta energy: -48.296 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -611.353014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.353014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.738474 (E_RNA) where: Base-Base interactions energy: -449.781 where: short stacking energy: -175.120 Base-Backbone interact. energy: -0.211 local terms energy: -162.175239 where: bonds (distance) C4'-P energy: -24.051 bonds (distance) P-C4' energy: -27.791 flat angles C4'-P-C4' energy: -32.747 flat angles P-C4'-P energy: -26.371 tors. eta vs tors. theta energy: -51.214 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.429 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -607.024752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.024752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.076136 (E_RNA) where: Base-Base interactions energy: -432.883 where: short stacking energy: -160.957 Base-Backbone interact. energy: -0.156 local terms energy: -174.036665 where: bonds (distance) C4'-P energy: -29.357 bonds (distance) P-C4' energy: -32.386 flat angles C4'-P-C4' energy: -31.255 flat angles P-C4'-P energy: -29.784 tors. eta vs tors. theta energy: -51.254 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -591.949989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.949989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.087522 (E_RNA) where: Base-Base interactions energy: -441.101 where: short stacking energy: -170.081 Base-Backbone interact. energy: 0.294 local terms energy: -151.280530 where: bonds (distance) C4'-P energy: -18.891 bonds (distance) P-C4' energy: -27.011 flat angles C4'-P-C4' energy: -31.590 flat angles P-C4'-P energy: -24.871 tors. eta vs tors. theta energy: -48.917 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -593.299020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.299020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.403432 (E_RNA) where: Base-Base interactions energy: -435.685 where: short stacking energy: -167.704 Base-Backbone interact. energy: -0.001 local terms energy: -157.717869 where: bonds (distance) C4'-P energy: -23.250 bonds (distance) P-C4' energy: -24.757 flat angles C4'-P-C4' energy: -30.443 flat angles P-C4'-P energy: -28.915 tors. eta vs tors. theta energy: -50.353 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -594.723125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.723125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.980129 (E_RNA) where: Base-Base interactions energy: -437.805 where: short stacking energy: -172.472 Base-Backbone interact. energy: -0.004 local terms energy: -157.171580 where: bonds (distance) C4'-P energy: -26.905 bonds (distance) P-C4' energy: -28.278 flat angles C4'-P-C4' energy: -28.434 flat angles P-C4'-P energy: -22.289 tors. eta vs tors. theta energy: -51.266 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -574.762854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.762854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.024342 (E_RNA) where: Base-Base interactions energy: -417.386 where: short stacking energy: -159.483 Base-Backbone interact. energy: -0.041 local terms energy: -157.597022 where: bonds (distance) C4'-P energy: -24.223 bonds (distance) P-C4' energy: -25.430 flat angles C4'-P-C4' energy: -33.350 flat angles P-C4'-P energy: -26.457 tors. eta vs tors. theta energy: -48.137 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -582.020328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.020328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.332008 (E_RNA) where: Base-Base interactions energy: -427.570 where: short stacking energy: -159.849 Base-Backbone interact. energy: -0.576 local terms energy: -154.504700 where: bonds (distance) C4'-P energy: -26.695 bonds (distance) P-C4' energy: -28.804 flat angles C4'-P-C4' energy: -26.955 flat angles P-C4'-P energy: -23.448 tors. eta vs tors. theta energy: -48.604 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -564.615941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.615941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.850697 (E_RNA) where: Base-Base interactions energy: -409.474 where: short stacking energy: -159.730 Base-Backbone interact. energy: -0.016 local terms energy: -156.873764 where: bonds (distance) C4'-P energy: -28.916 bonds (distance) P-C4' energy: -24.876 flat angles C4'-P-C4' energy: -31.914 flat angles P-C4'-P energy: -24.693 tors. eta vs tors. theta energy: -46.475 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.513 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -552.603699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.603699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.315610 (E_RNA) where: Base-Base interactions energy: -410.415 where: short stacking energy: -156.795 Base-Backbone interact. energy: -0.129 local terms energy: -142.771505 where: bonds (distance) C4'-P energy: -22.833 bonds (distance) P-C4' energy: -22.994 flat angles C4'-P-C4' energy: -28.535 flat angles P-C4'-P energy: -19.712 tors. eta vs tors. theta energy: -48.697 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -548.663595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.663595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.229910 (E_RNA) where: Base-Base interactions energy: -404.965 where: short stacking energy: -155.914 Base-Backbone interact. energy: -0.001 local terms energy: -145.531016 where: bonds (distance) C4'-P energy: -18.495 bonds (distance) P-C4' energy: -25.986 flat angles C4'-P-C4' energy: -30.601 flat angles P-C4'-P energy: -22.981 tors. eta vs tors. theta energy: -47.469 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.267 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -602.640541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.640541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.697499 (E_RNA) where: Base-Base interactions energy: -443.588 where: short stacking energy: -170.837 Base-Backbone interact. energy: -0.000 local terms energy: -159.109103 where: bonds (distance) C4'-P energy: -23.196 bonds (distance) P-C4' energy: -30.830 flat angles C4'-P-C4' energy: -30.460 flat angles P-C4'-P energy: -23.989 tors. eta vs tors. theta energy: -50.634 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -602.146939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.146939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.248918 (E_RNA) where: Base-Base interactions energy: -446.801 where: short stacking energy: -172.709 Base-Backbone interact. energy: -0.001 local terms energy: -155.751752 where: bonds (distance) C4'-P energy: -24.856 bonds (distance) P-C4' energy: -28.689 flat angles C4'-P-C4' energy: -26.608 flat angles P-C4'-P energy: -25.716 tors. eta vs tors. theta energy: -49.882 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.304 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -595.375332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.375332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.596848 (E_RNA) where: Base-Base interactions energy: -438.147 where: short stacking energy: -171.027 Base-Backbone interact. energy: -0.043 local terms energy: -157.407629 where: bonds (distance) C4'-P energy: -28.309 bonds (distance) P-C4' energy: -28.249 flat angles C4'-P-C4' energy: -27.973 flat angles P-C4'-P energy: -24.285 tors. eta vs tors. theta energy: -48.592 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -586.100326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.100326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.751463 (E_RNA) where: Base-Base interactions energy: -435.174 where: short stacking energy: -171.911 Base-Backbone interact. energy: -0.007 local terms energy: -151.570518 where: bonds (distance) C4'-P energy: -25.679 bonds (distance) P-C4' energy: -26.051 flat angles C4'-P-C4' energy: -29.645 flat angles P-C4'-P energy: -21.622 tors. eta vs tors. theta energy: -48.573 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: 5, replica: 7 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -593.288572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.288572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.771537 (E_RNA) where: Base-Base interactions energy: -430.772 where: short stacking energy: -167.268 Base-Backbone interact. energy: -0.006 local terms energy: -162.992769 where: bonds (distance) C4'-P energy: -24.074 bonds (distance) P-C4' energy: -28.165 flat angles C4'-P-C4' energy: -35.346 flat angles P-C4'-P energy: -24.387 tors. eta vs tors. theta energy: -51.021 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: 6, replica: 9 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -575.236978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.236978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.801840 (E_RNA) where: Base-Base interactions energy: -422.167 where: short stacking energy: -166.388 Base-Backbone interact. energy: -0.000 local terms energy: -153.634255 where: bonds (distance) C4'-P energy: -25.121 bonds (distance) P-C4' energy: -30.470 flat angles C4'-P-C4' energy: -30.157 flat angles P-C4'-P energy: -20.027 tors. eta vs tors. theta energy: -47.859 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: 7, replica: 10 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -571.236032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.236032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.497084 (E_RNA) where: Base-Base interactions energy: -415.792 where: short stacking energy: -160.379 Base-Backbone interact. energy: -0.030 local terms energy: -155.738031 where: bonds (distance) C4'-P energy: -27.199 bonds (distance) P-C4' energy: -26.725 flat angles C4'-P-C4' energy: -31.265 flat angles P-C4'-P energy: -19.412 tors. eta vs tors. theta energy: -51.137 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -568.546856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.546856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.940403 (E_RNA) where: Base-Base interactions energy: -427.375 where: short stacking energy: -168.367 Base-Backbone interact. energy: -0.020 local terms energy: -141.545651 where: bonds (distance) C4'-P energy: -23.486 bonds (distance) P-C4' energy: -19.089 flat angles C4'-P-C4' energy: -30.701 flat angles P-C4'-P energy: -18.745 tors. eta vs tors. theta energy: -49.525 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: 2 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -550.448047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.448047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.626132 (E_RNA) where: Base-Base interactions energy: -413.589 where: short stacking energy: -155.480 Base-Backbone interact. energy: -0.016 local terms energy: -137.020935 where: bonds (distance) C4'-P energy: -21.097 bonds (distance) P-C4' energy: -22.166 flat angles C4'-P-C4' energy: -30.667 flat angles P-C4'-P energy: -12.677 tors. eta vs tors. theta energy: -50.414 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -570.261395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.261395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.703172 (E_RNA) where: Base-Base interactions energy: -424.962 where: short stacking energy: -167.222 Base-Backbone interact. energy: -0.001 local terms energy: -145.739660 where: bonds (distance) C4'-P energy: -28.619 bonds (distance) P-C4' energy: -23.233 flat angles C4'-P-C4' energy: -24.330 flat angles P-C4'-P energy: -20.259 tors. eta vs tors. theta energy: -49.299 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: 5 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -601.695403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.695403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.901767 (E_RNA) where: Base-Base interactions energy: -439.862 where: short stacking energy: -170.859 Base-Backbone interact. energy: -0.281 local terms energy: -161.758615 where: bonds (distance) C4'-P energy: -28.463 bonds (distance) P-C4' energy: -26.229 flat angles C4'-P-C4' energy: -31.336 flat angles P-C4'-P energy: -23.767 tors. eta vs tors. theta energy: -51.964 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: 6 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -601.277835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.277835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.453015 (E_RNA) where: Base-Base interactions energy: -436.256 where: short stacking energy: -168.633 Base-Backbone interact. energy: -0.000 local terms energy: -165.196694 where: bonds (distance) C4'-P energy: -24.342 bonds (distance) P-C4' energy: -32.848 flat angles C4'-P-C4' energy: -32.455 flat angles P-C4'-P energy: -25.636 tors. eta vs tors. theta energy: -49.916 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -598.421964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.421964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.536762 (E_RNA) where: Base-Base interactions energy: -442.550 where: short stacking energy: -171.895 Base-Backbone interact. energy: -0.001 local terms energy: -156.333639 where: bonds (distance) C4'-P energy: -20.880 bonds (distance) P-C4' energy: -24.793 flat angles C4'-P-C4' energy: -34.373 flat angles P-C4'-P energy: -25.257 tors. eta vs tors. theta energy: -51.030 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.347 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -586.683541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.683541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.509179 (E_RNA) where: Base-Base interactions energy: -424.981 where: short stacking energy: -162.827 Base-Backbone interact. energy: -0.006 local terms energy: -162.521482 where: bonds (distance) C4'-P energy: -24.815 bonds (distance) P-C4' energy: -29.392 flat angles C4'-P-C4' energy: -34.306 flat angles P-C4'-P energy: -23.727 tors. eta vs tors. theta energy: -50.281 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -583.953669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.953669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.120446 (E_RNA) where: Base-Base interactions energy: -430.908 where: short stacking energy: -167.715 Base-Backbone interact. energy: -0.001 local terms energy: -153.211689 where: bonds (distance) C4'-P energy: -28.269 bonds (distance) P-C4' energy: -22.092 flat angles C4'-P-C4' energy: -29.704 flat angles P-C4'-P energy: -22.796 tors. eta vs tors. theta energy: -50.351 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -583.408812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.408812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.624247 (E_RNA) where: Base-Base interactions energy: -433.791 where: short stacking energy: -168.642 Base-Backbone interact. energy: 0.616 local terms energy: -150.448825 where: bonds (distance) C4'-P energy: -24.625 bonds (distance) P-C4' energy: -27.979 flat angles C4'-P-C4' energy: -28.149 flat angles P-C4'-P energy: -20.412 tors. eta vs tors. theta energy: -49.284 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: 10 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -569.552734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.552734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.871125 (E_RNA) where: Base-Base interactions energy: -423.104 where: short stacking energy: -161.035 Base-Backbone interact. energy: -0.122 local terms energy: -146.644342 where: bonds (distance) C4'-P energy: -20.046 bonds (distance) P-C4' energy: -27.724 flat angles C4'-P-C4' energy: -33.996 flat angles P-C4'-P energy: -19.457 tors. eta vs tors. theta energy: -45.421 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -559.431180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.431180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.712660 (E_RNA) where: Base-Base interactions energy: -414.575 where: short stacking energy: -150.733 Base-Backbone interact. energy: -0.001 local terms energy: -145.673609 where: bonds (distance) C4'-P energy: -22.799 bonds (distance) P-C4' energy: -16.175 flat angles C4'-P-C4' energy: -29.898 flat angles P-C4'-P energy: -27.063 tors. eta vs tors. theta energy: -49.740 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.537 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -555.420197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.420197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.019711 (E_RNA) where: Base-Base interactions energy: -415.154 where: short stacking energy: -158.724 Base-Backbone interact. energy: -0.212 local terms energy: -141.205321 where: bonds (distance) C4'-P energy: -20.893 bonds (distance) P-C4' energy: -28.317 flat angles C4'-P-C4' energy: -25.739 flat angles P-C4'-P energy: -21.025 tors. eta vs tors. theta energy: -45.231 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.552 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -555.353829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.353829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.858213 (E_RNA) where: Base-Base interactions energy: -407.644 where: short stacking energy: -157.670 Base-Backbone interact. energy: -0.161 local terms energy: -148.052747 where: bonds (distance) C4'-P energy: -30.500 bonds (distance) P-C4' energy: -17.796 flat angles C4'-P-C4' energy: -30.374 flat angles P-C4'-P energy: -20.764 tors. eta vs tors. theta energy: -48.619 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: 5 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -608.384463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.384463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.460102 (E_RNA) where: Base-Base interactions energy: -433.735 where: short stacking energy: -163.492 Base-Backbone interact. energy: -0.041 local terms energy: -174.683349 where: bonds (distance) C4'-P energy: -30.900 bonds (distance) P-C4' energy: -31.395 flat angles C4'-P-C4' energy: -34.906 flat angles P-C4'-P energy: -26.514 tors. eta vs tors. theta energy: -50.968 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -605.295754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.295754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.561894 (E_RNA) where: Base-Base interactions energy: -436.240 where: short stacking energy: -169.058 Base-Backbone interact. energy: -0.002 local terms energy: -169.320417 where: bonds (distance) C4'-P energy: -29.575 bonds (distance) P-C4' energy: -28.886 flat angles C4'-P-C4' energy: -32.596 flat angles P-C4'-P energy: -26.990 tors. eta vs tors. theta energy: -51.273 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -597.532933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.532933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.781121 (E_RNA) where: Base-Base interactions energy: -435.791 where: short stacking energy: -166.518 Base-Backbone interact. energy: -0.005 local terms energy: -161.985677 where: bonds (distance) C4'-P energy: -25.619 bonds (distance) P-C4' energy: -31.466 flat angles C4'-P-C4' energy: -32.663 flat angles P-C4'-P energy: -22.115 tors. eta vs tors. theta energy: -50.124 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -583.933412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.933412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.393322 (E_RNA) where: Base-Base interactions energy: -424.254 where: short stacking energy: -165.916 Base-Backbone interact. energy: -0.003 local terms energy: -160.266841 where: bonds (distance) C4'-P energy: -24.781 bonds (distance) P-C4' energy: -30.863 flat angles C4'-P-C4' energy: -32.237 flat angles P-C4'-P energy: -23.404 tors. eta vs tors. theta energy: -48.981 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -593.812888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.812888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.172753 (E_RNA) where: Base-Base interactions energy: -427.244 where: short stacking energy: -168.520 Base-Backbone interact. energy: -0.042 local terms energy: -166.886746 where: bonds (distance) C4'-P energy: -23.887 bonds (distance) P-C4' energy: -32.223 flat angles C4'-P-C4' energy: -34.580 flat angles P-C4'-P energy: -26.178 tors. eta vs tors. theta energy: -50.018 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: 4 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -576.629633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.629633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.889186 (E_RNA) where: Base-Base interactions energy: -424.244 where: short stacking energy: -162.250 Base-Backbone interact. energy: -0.254 local terms energy: -152.390639 where: bonds (distance) C4'-P energy: -24.348 bonds (distance) P-C4' energy: -25.154 flat angles C4'-P-C4' energy: -34.063 flat angles P-C4'-P energy: -18.407 tors. eta vs tors. theta energy: -50.418 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -576.109686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.109686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.292451 (E_RNA) where: Base-Base interactions energy: -416.757 where: short stacking energy: -158.225 Base-Backbone interact. energy: -0.005 local terms energy: -159.530279 where: bonds (distance) C4'-P energy: -25.538 bonds (distance) P-C4' energy: -26.604 flat angles C4'-P-C4' energy: -33.588 flat angles P-C4'-P energy: -22.560 tors. eta vs tors. theta energy: -51.240 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -559.233443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.233443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.399860 (E_RNA) where: Base-Base interactions energy: -416.143 where: short stacking energy: -158.970 Base-Backbone interact. energy: -0.001 local terms energy: -143.256254 where: bonds (distance) C4'-P energy: -17.560 bonds (distance) P-C4' energy: -28.147 flat angles C4'-P-C4' energy: -29.349 flat angles P-C4'-P energy: -20.799 tors. eta vs tors. theta energy: -47.401 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -557.293584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.293584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.950357 (E_RNA) where: Base-Base interactions energy: -409.954 where: short stacking energy: -154.728 Base-Backbone interact. energy: -0.001 local terms energy: -147.995828 where: bonds (distance) C4'-P energy: -24.498 bonds (distance) P-C4' energy: -19.988 flat angles C4'-P-C4' energy: -28.284 flat angles P-C4'-P energy: -25.154 tors. eta vs tors. theta energy: -50.071 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -555.975585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.975585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.261686 (E_RNA) where: Base-Base interactions energy: -412.337 where: short stacking energy: -153.697 Base-Backbone interact. energy: -0.002 local terms energy: -143.922705 where: bonds (distance) C4'-P energy: -12.464 bonds (distance) P-C4' energy: -27.223 flat angles C4'-P-C4' energy: -33.849 flat angles P-C4'-P energy: -20.897 tors. eta vs tors. theta energy: -49.490 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -611.214540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.214540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.355689 (E_RNA) where: Base-Base interactions energy: -443.203 where: short stacking energy: -170.950 Base-Backbone interact. energy: -0.000 local terms energy: -168.152069 where: bonds (distance) C4'-P energy: -29.511 bonds (distance) P-C4' energy: -29.019 flat angles C4'-P-C4' energy: -32.840 flat angles P-C4'-P energy: -24.859 tors. eta vs tors. theta energy: -51.923 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -599.475488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.475488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.928049 (E_RNA) where: Base-Base interactions energy: -442.604 where: short stacking energy: -171.988 Base-Backbone interact. energy: -0.196 local terms energy: -157.128691 where: bonds (distance) C4'-P energy: -29.012 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -31.956 flat angles P-C4'-P energy: -24.379 tors. eta vs tors. theta energy: -51.204 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -598.957467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.957467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.320264 (E_RNA) where: Base-Base interactions energy: -433.897 where: short stacking energy: -167.578 Base-Backbone interact. energy: -0.578 local terms energy: -164.845533 where: bonds (distance) C4'-P energy: -29.139 bonds (distance) P-C4' energy: -24.160 flat angles C4'-P-C4' energy: -32.990 flat angles P-C4'-P energy: -26.598 tors. eta vs tors. theta energy: -51.957 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: 9 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -594.041641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.041641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.416000 (E_RNA) where: Base-Base interactions energy: -436.728 where: short stacking energy: -171.702 Base-Backbone interact. energy: -0.242 local terms energy: -157.445803 where: bonds (distance) C4'-P energy: -24.269 bonds (distance) P-C4' energy: -28.173 flat angles C4'-P-C4' energy: -29.960 flat angles P-C4'-P energy: -24.962 tors. eta vs tors. theta energy: -50.082 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -582.901181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.901181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.135928 (E_RNA) where: Base-Base interactions energy: -424.475 where: short stacking energy: -159.823 Base-Backbone interact. energy: -0.002 local terms energy: -158.939222 where: bonds (distance) C4'-P energy: -28.713 bonds (distance) P-C4' energy: -21.865 flat angles C4'-P-C4' energy: -32.018 flat angles P-C4'-P energy: -25.142 tors. eta vs tors. theta energy: -51.201 Dist. restrs. and SS energy: 0.235 (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: 3 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -575.797720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.797720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.038055 (E_RNA) where: Base-Base interactions energy: -418.704 where: short stacking energy: -162.820 Base-Backbone interact. energy: -0.010 local terms energy: -157.324620 where: bonds (distance) C4'-P energy: -24.288 bonds (distance) P-C4' energy: -29.673 flat angles C4'-P-C4' energy: -30.150 flat angles P-C4'-P energy: -24.005 tors. eta vs tors. theta energy: -49.208 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: 7, replica: 4 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -564.807779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.807779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.947341 (E_RNA) where: Base-Base interactions energy: -421.230 where: short stacking energy: -162.737 Base-Backbone interact. energy: -0.633 local terms energy: -143.084370 where: bonds (distance) C4'-P energy: -19.972 bonds (distance) P-C4' energy: -25.395 flat angles C4'-P-C4' energy: -30.553 flat angles P-C4'-P energy: -16.379 tors. eta vs tors. theta energy: -50.785 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -553.738933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.738933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.205716 (E_RNA) where: Base-Base interactions energy: -419.636 where: short stacking energy: -159.739 Base-Backbone interact. energy: -0.004 local terms energy: -134.565547 where: bonds (distance) C4'-P energy: -18.020 bonds (distance) P-C4' energy: -19.759 flat angles C4'-P-C4' energy: -26.420 flat angles P-C4'-P energy: -20.937 tors. eta vs tors. theta energy: -49.429 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: 9, replica: 10 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -554.194840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.194840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.512504 (E_RNA) where: Base-Base interactions energy: -413.545 where: short stacking energy: -153.278 Base-Backbone interact. energy: -0.093 local terms energy: -140.874121 where: bonds (distance) C4'-P energy: -27.126 bonds (distance) P-C4' energy: -25.141 flat angles C4'-P-C4' energy: -26.793 flat angles P-C4'-P energy: -15.072 tors. eta vs tors. theta energy: -46.742 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: 10, replica: 2 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -545.126934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.126934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.818490 (E_RNA) where: Base-Base interactions energy: -406.015 where: short stacking energy: -152.910 Base-Backbone interact. energy: -0.004 local terms energy: -140.010540 where: bonds (distance) C4'-P energy: -24.226 bonds (distance) P-C4' energy: -22.492 flat angles C4'-P-C4' energy: -28.950 flat angles P-C4'-P energy: -16.387 tors. eta vs tors. theta energy: -47.956 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -619.024695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.024695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.227191 (E_RNA) where: Base-Base interactions energy: -456.915 where: short stacking energy: -178.127 Base-Backbone interact. energy: -0.002 local terms energy: -162.310016 where: bonds (distance) C4'-P energy: -28.093 bonds (distance) P-C4' energy: -26.248 flat angles C4'-P-C4' energy: -33.136 flat angles P-C4'-P energy: -24.343 tors. eta vs tors. theta energy: -50.490 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: 230 Temperature: 0.950000 Total energy: -600.396977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.396977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.605570 (E_RNA) where: Base-Base interactions energy: -435.488 where: short stacking energy: -170.032 Base-Backbone interact. energy: -0.002 local terms energy: -165.116059 where: bonds (distance) C4'-P energy: -30.355 bonds (distance) P-C4' energy: -31.728 flat angles C4'-P-C4' energy: -31.508 flat angles P-C4'-P energy: -22.661 tors. eta vs tors. theta energy: -48.864 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -599.225435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.225435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.356879 (E_RNA) where: Base-Base interactions energy: -446.079 where: short stacking energy: -174.445 Base-Backbone interact. energy: -0.000 local terms energy: -153.277253 where: bonds (distance) C4'-P energy: -25.762 bonds (distance) P-C4' energy: -24.463 flat angles C4'-P-C4' energy: -31.246 flat angles P-C4'-P energy: -21.520 tors. eta vs tors. theta energy: -50.286 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -595.028223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.028223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.261689 (E_RNA) where: Base-Base interactions energy: -429.690 where: short stacking energy: -162.891 Base-Backbone interact. energy: -0.009 local terms energy: -165.587496 where: bonds (distance) C4'-P energy: -29.642 bonds (distance) P-C4' energy: -26.829 flat angles C4'-P-C4' energy: -32.582 flat angles P-C4'-P energy: -25.115 tors. eta vs tors. theta energy: -51.420 Dist. restrs. and SS energy: 0.233 (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: 3 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -588.441768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.441768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.643239 (E_RNA) where: Base-Base interactions energy: -425.235 where: short stacking energy: -161.040 Base-Backbone interact. energy: -0.002 local terms energy: -163.406201 where: bonds (distance) C4'-P energy: -26.102 bonds (distance) P-C4' energy: -31.010 flat angles C4'-P-C4' energy: -31.325 flat angles P-C4'-P energy: -23.808 tors. eta vs tors. theta energy: -51.161 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -586.200873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.200873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.728397 (E_RNA) where: Base-Base interactions energy: -425.740 where: short stacking energy: -168.000 Base-Backbone interact. energy: -0.163 local terms energy: -160.825420 where: bonds (distance) C4'-P energy: -27.917 bonds (distance) P-C4' energy: -27.100 flat angles C4'-P-C4' energy: -29.850 flat angles P-C4'-P energy: -27.261 tors. eta vs tors. theta energy: -48.697 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -564.815260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.815260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.899126 (E_RNA) where: Base-Base interactions energy: -412.485 where: short stacking energy: -154.157 Base-Backbone interact. energy: -0.001 local terms energy: -152.413129 where: bonds (distance) C4'-P energy: -20.301 bonds (distance) P-C4' energy: -27.437 flat angles C4'-P-C4' energy: -31.202 flat angles P-C4'-P energy: -23.500 tors. eta vs tors. theta energy: -49.974 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: 8, replica: 4 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -563.877340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.877340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.171155 (E_RNA) where: Base-Base interactions energy: -423.633 where: short stacking energy: -163.626 Base-Backbone interact. energy: -0.002 local terms energy: -140.536671 where: bonds (distance) C4'-P energy: -14.220 bonds (distance) P-C4' energy: -20.456 flat angles C4'-P-C4' energy: -32.708 flat angles P-C4'-P energy: -22.941 tors. eta vs tors. theta energy: -50.211 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -547.198023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.198023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.577155 (E_RNA) where: Base-Base interactions energy: -411.016 where: short stacking energy: -154.021 Base-Backbone interact. energy: -0.003 local terms energy: -136.557746 where: bonds (distance) C4'-P energy: -16.679 bonds (distance) P-C4' energy: -19.836 flat angles C4'-P-C4' energy: -29.021 flat angles P-C4'-P energy: -22.530 tors. eta vs tors. theta energy: -48.492 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: 10 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -546.803439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.803439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.283499 (E_RNA) where: Base-Base interactions energy: -409.848 where: short stacking energy: -159.942 Base-Backbone interact. energy: -0.020 local terms energy: -137.414562 where: bonds (distance) C4'-P energy: -17.463 bonds (distance) P-C4' energy: -27.652 flat angles C4'-P-C4' energy: -26.605 flat angles P-C4'-P energy: -18.400 tors. eta vs tors. theta energy: -47.295 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: 5 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -611.926922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.926922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.044203 (E_RNA) where: Base-Base interactions energy: -439.863 where: short stacking energy: -167.104 Base-Backbone interact. energy: -0.042 local terms energy: -172.140044 where: bonds (distance) C4'-P energy: -31.099 bonds (distance) P-C4' energy: -27.203 flat angles C4'-P-C4' energy: -35.799 flat angles P-C4'-P energy: -26.871 tors. eta vs tors. theta energy: -51.168 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -613.876830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.876830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.119959 (E_RNA) where: Base-Base interactions energy: -446.141 where: short stacking energy: -171.095 Base-Backbone interact. energy: -0.006 local terms energy: -167.973217 where: bonds (distance) C4'-P energy: -29.022 bonds (distance) P-C4' energy: -32.375 flat angles C4'-P-C4' energy: -34.053 flat angles P-C4'-P energy: -23.956 tors. eta vs tors. theta energy: -48.567 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -604.833470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.833470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.955067 (E_RNA) where: Base-Base interactions energy: -436.433 where: short stacking energy: -169.220 Base-Backbone interact. energy: -0.001 local terms energy: -168.521416 where: bonds (distance) C4'-P energy: -27.802 bonds (distance) P-C4' energy: -27.217 flat angles C4'-P-C4' energy: -36.662 flat angles P-C4'-P energy: -26.276 tors. eta vs tors. theta energy: -50.565 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -592.166058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.166058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.545052 (E_RNA) where: Base-Base interactions energy: -437.493 where: short stacking energy: -167.266 Base-Backbone interact. energy: -0.001 local terms energy: -155.050518 where: bonds (distance) C4'-P energy: -28.024 bonds (distance) P-C4' energy: -21.004 flat angles C4'-P-C4' energy: -35.033 flat angles P-C4'-P energy: -20.898 tors. eta vs tors. theta energy: -50.092 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -582.463050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.463050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.678709 (E_RNA) where: Base-Base interactions energy: -430.641 where: short stacking energy: -163.914 Base-Backbone interact. energy: -0.011 local terms energy: -152.027494 where: bonds (distance) C4'-P energy: -21.825 bonds (distance) P-C4' energy: -27.194 flat angles C4'-P-C4' energy: -30.114 flat angles P-C4'-P energy: -22.662 tors. eta vs tors. theta energy: -50.232 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -578.380139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.380139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.819831 (E_RNA) where: Base-Base interactions energy: -426.164 where: short stacking energy: -168.392 Base-Backbone interact. energy: -0.002 local terms energy: -152.653313 where: bonds (distance) C4'-P energy: -29.814 bonds (distance) P-C4' energy: -21.976 flat angles C4'-P-C4' energy: -28.171 flat angles P-C4'-P energy: -21.847 tors. eta vs tors. theta energy: -50.846 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: 1 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -564.771665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.771665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.030977 (E_RNA) where: Base-Base interactions energy: -425.515 where: short stacking energy: -166.871 Base-Backbone interact. energy: -0.006 local terms energy: -139.509849 where: bonds (distance) C4'-P energy: -17.460 bonds (distance) P-C4' energy: -23.830 flat angles C4'-P-C4' energy: -28.937 flat angles P-C4'-P energy: -22.213 tors. eta vs tors. theta energy: -47.070 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: 4 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -558.674158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.674158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.320974 (E_RNA) where: Base-Base interactions energy: -417.964 where: short stacking energy: -162.712 Base-Backbone interact. energy: -0.011 local terms energy: -141.345495 where: bonds (distance) C4'-P energy: -22.104 bonds (distance) P-C4' energy: -27.019 flat angles C4'-P-C4' energy: -25.716 flat angles P-C4'-P energy: -15.999 tors. eta vs tors. theta energy: -50.508 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: 231 Temperature: 1.300000 Total energy: -540.947854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.947854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.717998 (E_RNA) where: Base-Base interactions energy: -402.762 where: short stacking energy: -146.914 Base-Backbone interact. energy: -0.041 local terms energy: -142.818490 where: bonds (distance) C4'-P energy: -25.807 bonds (distance) P-C4' energy: -21.188 flat angles C4'-P-C4' energy: -29.143 flat angles P-C4'-P energy: -20.843 tors. eta vs tors. theta energy: -45.837 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.904 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -551.387887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.387887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.928770 (E_RNA) where: Base-Base interactions energy: -421.309 where: short stacking energy: -162.455 Base-Backbone interact. energy: -0.006 local terms energy: -130.614420 where: bonds (distance) C4'-P energy: -19.644 bonds (distance) P-C4' energy: -18.648 flat angles C4'-P-C4' energy: -23.873 flat angles P-C4'-P energy: -22.195 tors. eta vs tors. theta energy: -46.255 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: 1, replica: 7 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -619.067260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.067260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.346769 (E_RNA) where: Base-Base interactions energy: -447.699 where: short stacking energy: -176.138 Base-Backbone interact. energy: -0.000 local terms energy: -171.647891 where: bonds (distance) C4'-P energy: -28.781 bonds (distance) P-C4' energy: -32.307 flat angles C4'-P-C4' energy: -36.814 flat angles P-C4'-P energy: -24.717 tors. eta vs tors. theta energy: -49.030 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: 232 Temperature: 0.950000 Total energy: -616.425962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.425962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.657985 (E_RNA) where: Base-Base interactions energy: -446.129 where: short stacking energy: -173.425 Base-Backbone interact. energy: -0.001 local terms energy: -170.528246 where: bonds (distance) C4'-P energy: -29.098 bonds (distance) P-C4' energy: -26.280 flat angles C4'-P-C4' energy: -38.288 flat angles P-C4'-P energy: -27.321 tors. eta vs tors. theta energy: -49.540 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -603.094175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.094175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.261280 (E_RNA) where: Base-Base interactions energy: -434.349 where: short stacking energy: -173.173 Base-Backbone interact. energy: -0.634 local terms energy: -168.510299 where: bonds (distance) C4'-P energy: -24.822 bonds (distance) P-C4' energy: -28.788 flat angles C4'-P-C4' energy: -36.361 flat angles P-C4'-P energy: -25.205 tors. eta vs tors. theta energy: -53.335 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -600.121032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.121032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.615667 (E_RNA) where: Base-Base interactions energy: -429.562 where: short stacking energy: -167.093 Base-Backbone interact. energy: -0.000 local terms energy: -171.053090 where: bonds (distance) C4'-P energy: -28.155 bonds (distance) P-C4' energy: -32.577 flat angles C4'-P-C4' energy: -34.217 flat angles P-C4'-P energy: -24.384 tors. eta vs tors. theta energy: -51.721 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -584.059618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.059618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.430618 (E_RNA) where: Base-Base interactions energy: -440.482 where: short stacking energy: -167.050 Base-Backbone interact. energy: 0.426 local terms energy: -144.375264 where: bonds (distance) C4'-P energy: -15.683 bonds (distance) P-C4' energy: -24.293 flat angles C4'-P-C4' energy: -30.229 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -51.493 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -572.860924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.860924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.017109 (E_RNA) where: Base-Base interactions energy: -420.581 where: short stacking energy: -160.485 Base-Backbone interact. energy: -0.002 local terms energy: -153.596534 where: bonds (distance) C4'-P energy: -21.778 bonds (distance) P-C4' energy: -25.970 flat angles C4'-P-C4' energy: -30.651 flat angles P-C4'-P energy: -22.508 tors. eta vs tors. theta energy: -52.688 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.163 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -562.958592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.958592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.321287 (E_RNA) where: Base-Base interactions energy: -415.464 where: short stacking energy: -155.051 Base-Backbone interact. energy: -0.016 local terms energy: -147.841833 where: bonds (distance) C4'-P energy: -25.089 bonds (distance) P-C4' energy: -33.206 flat angles C4'-P-C4' energy: -25.396 flat angles P-C4'-P energy: -16.587 tors. eta vs tors. theta energy: -47.564 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: 1 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -566.720098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.720098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.885672 (E_RNA) where: Base-Base interactions energy: -425.924 where: short stacking energy: -161.321 Base-Backbone interact. energy: -0.002 local terms energy: -140.959660 where: bonds (distance) C4'-P energy: -20.094 bonds (distance) P-C4' energy: -20.452 flat angles C4'-P-C4' energy: -28.162 flat angles P-C4'-P energy: -23.567 tors. eta vs tors. theta energy: -48.685 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -545.448622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.448622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.836768 (E_RNA) where: Base-Base interactions energy: -405.746 where: short stacking energy: -151.491 Base-Backbone interact. energy: 0.506 local terms energy: -140.903224 where: bonds (distance) C4'-P energy: -20.554 bonds (distance) P-C4' energy: -24.115 flat angles C4'-P-C4' energy: -29.336 flat angles P-C4'-P energy: -20.480 tors. eta vs tors. theta energy: -46.418 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.307 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -533.737402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.737402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.599686 (E_RNA) where: Base-Base interactions energy: -406.108 where: short stacking energy: -151.369 Base-Backbone interact. energy: -0.003 local terms energy: -129.624770 where: bonds (distance) C4'-P energy: -16.332 bonds (distance) P-C4' energy: -20.378 flat angles C4'-P-C4' energy: -31.540 flat angles P-C4'-P energy: -14.456 tors. eta vs tors. theta energy: -46.918 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.135 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -611.882801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.882801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.048524 (E_RNA) where: Base-Base interactions energy: -456.532 where: short stacking energy: -178.401 Base-Backbone interact. energy: -0.041 local terms energy: -155.475000 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -23.816 flat angles C4'-P-C4' energy: -32.014 flat angles P-C4'-P energy: -26.556 tors. eta vs tors. theta energy: -51.039 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: 5 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -606.646138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.646138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.766070 (E_RNA) where: Base-Base interactions energy: -441.281 where: short stacking energy: -166.081 Base-Backbone interact. energy: -0.001 local terms energy: -165.484320 where: bonds (distance) C4'-P energy: -31.796 bonds (distance) P-C4' energy: -23.690 flat angles C4'-P-C4' energy: -34.859 flat angles P-C4'-P energy: -23.781 tors. eta vs tors. theta energy: -51.358 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: 3 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -603.590879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.590879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.836884 (E_RNA) where: Base-Base interactions energy: -438.302 where: short stacking energy: -169.628 Base-Backbone interact. energy: -0.125 local terms energy: -165.409758 where: bonds (distance) C4'-P energy: -28.413 bonds (distance) P-C4' energy: -30.281 flat angles C4'-P-C4' energy: -32.338 flat angles P-C4'-P energy: -25.206 tors. eta vs tors. theta energy: -49.172 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: 233 Temperature: 1.050000 Total energy: -585.513362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.513362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.707588 (E_RNA) where: Base-Base interactions energy: -432.541 where: short stacking energy: -170.753 Base-Backbone interact. energy: -0.001 local terms energy: -153.166246 where: bonds (distance) C4'-P energy: -23.332 bonds (distance) P-C4' energy: -24.374 flat angles C4'-P-C4' energy: -30.758 flat angles P-C4'-P energy: -24.980 tors. eta vs tors. theta energy: -49.723 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -583.732024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.732024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.033644 (E_RNA) where: Base-Base interactions energy: -425.686 where: short stacking energy: -164.098 Base-Backbone interact. energy: -0.000 local terms energy: -158.347111 where: bonds (distance) C4'-P energy: -28.922 bonds (distance) P-C4' energy: -25.301 flat angles C4'-P-C4' energy: -32.745 flat angles P-C4'-P energy: -21.559 tors. eta vs tors. theta energy: -49.820 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: 4 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -571.153274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.153274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.416133 (E_RNA) where: Base-Base interactions energy: -424.017 where: short stacking energy: -159.303 Base-Backbone interact. energy: -0.011 local terms energy: -147.387371 where: bonds (distance) C4'-P energy: -26.160 bonds (distance) P-C4' energy: -23.242 flat angles C4'-P-C4' energy: -25.320 flat angles P-C4'-P energy: -21.938 tors. eta vs tors. theta energy: -50.726 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: 8 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -569.097528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.097528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.337461 (E_RNA) where: Base-Base interactions energy: -427.460 where: short stacking energy: -165.048 Base-Backbone interact. energy: -0.003 local terms energy: -142.242558 where: bonds (distance) C4'-P energy: -20.651 bonds (distance) P-C4' energy: -22.960 flat angles C4'-P-C4' energy: -29.618 flat angles P-C4'-P energy: -20.779 tors. eta vs tors. theta energy: -48.235 Dist. restrs. and SS energy: 0.240 (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: 233 Temperature: 1.250000 Total energy: -558.692681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.692681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.167363 (E_RNA) where: Base-Base interactions energy: -418.194 where: short stacking energy: -162.421 Base-Backbone interact. energy: -0.126 local terms energy: -140.847063 where: bonds (distance) C4'-P energy: -18.642 bonds (distance) P-C4' energy: -27.677 flat angles C4'-P-C4' energy: -28.169 flat angles P-C4'-P energy: -17.909 tors. eta vs tors. theta energy: -48.450 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -548.511835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.511835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.861463 (E_RNA) where: Base-Base interactions energy: -400.927 where: short stacking energy: -152.201 Base-Backbone interact. energy: -0.001 local terms energy: -147.933713 where: bonds (distance) C4'-P energy: -29.059 bonds (distance) P-C4' energy: -22.035 flat angles C4'-P-C4' energy: -28.013 flat angles P-C4'-P energy: -21.360 tors. eta vs tors. theta energy: -47.467 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: 10, replica: 2 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -528.365756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.365756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.023138 (E_RNA) where: Base-Base interactions energy: -396.924 where: short stacking energy: -147.538 Base-Backbone interact. energy: -0.010 local terms energy: -136.979537 where: bonds (distance) C4'-P energy: -21.905 bonds (distance) P-C4' energy: -28.192 flat angles C4'-P-C4' energy: -22.309 flat angles P-C4'-P energy: -19.374 tors. eta vs tors. theta energy: -45.201 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.890 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -609.419620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.419620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.606651 (E_RNA) where: Base-Base interactions energy: -443.974 where: short stacking energy: -169.273 Base-Backbone interact. energy: -0.001 local terms energy: -165.631928 where: bonds (distance) C4'-P energy: -29.830 bonds (distance) P-C4' energy: -31.172 flat angles C4'-P-C4' energy: -28.520 flat angles P-C4'-P energy: -25.975 tors. eta vs tors. theta energy: -50.135 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -607.258378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.258378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.499767 (E_RNA) where: Base-Base interactions energy: -437.671 where: short stacking energy: -171.130 Base-Backbone interact. energy: -0.000 local terms energy: -170.574620 where: bonds (distance) C4'-P energy: -29.815 bonds (distance) P-C4' energy: -30.250 flat angles C4'-P-C4' energy: -35.597 flat angles P-C4'-P energy: -25.258 tors. eta vs tors. theta energy: -49.654 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.746 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -601.563181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.563181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.655736 (E_RNA) where: Base-Base interactions energy: -436.784 where: short stacking energy: -169.048 Base-Backbone interact. energy: -0.001 local terms energy: -164.871029 where: bonds (distance) C4'-P energy: -29.784 bonds (distance) P-C4' energy: -26.217 flat angles C4'-P-C4' energy: -31.945 flat angles P-C4'-P energy: -24.352 tors. eta vs tors. theta energy: -52.574 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -595.199753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.199753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.780650 (E_RNA) where: Base-Base interactions energy: -430.776 where: short stacking energy: -166.483 Base-Backbone interact. energy: -0.000 local terms energy: -165.004674 where: bonds (distance) C4'-P energy: -25.008 bonds (distance) P-C4' energy: -28.698 flat angles C4'-P-C4' energy: -34.146 flat angles P-C4'-P energy: -26.530 tors. eta vs tors. theta energy: -50.623 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: 5, replica: 9 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -583.092904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.092904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.462097 (E_RNA) where: Base-Base interactions energy: -426.731 where: short stacking energy: -166.687 Base-Backbone interact. energy: -0.001 local terms energy: -156.730487 where: bonds (distance) C4'-P energy: -25.711 bonds (distance) P-C4' energy: -26.251 flat angles C4'-P-C4' energy: -33.126 flat angles P-C4'-P energy: -22.911 tors. eta vs tors. theta energy: -48.731 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: 4 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -559.749898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.749898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.940181 (E_RNA) where: Base-Base interactions energy: -413.708 where: short stacking energy: -155.406 Base-Backbone interact. energy: -0.240 local terms energy: -145.992236 where: bonds (distance) C4'-P energy: -22.566 bonds (distance) P-C4' energy: -27.184 flat angles C4'-P-C4' energy: -25.462 flat angles P-C4'-P energy: -24.540 tors. eta vs tors. theta energy: -46.239 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: 7, replica: 1 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -574.463700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.463700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.041152 (E_RNA) where: Base-Base interactions energy: -422.022 where: short stacking energy: -163.465 Base-Backbone interact. energy: -0.005 local terms energy: -153.014662 where: bonds (distance) C4'-P energy: -21.180 bonds (distance) P-C4' energy: -29.932 flat angles C4'-P-C4' energy: -32.279 flat angles P-C4'-P energy: -19.840 tors. eta vs tors. theta energy: -49.783 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -561.895412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.895412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.144329 (E_RNA) where: Base-Base interactions energy: -415.988 where: short stacking energy: -163.383 Base-Backbone interact. energy: -0.207 local terms energy: -145.949548 where: bonds (distance) C4'-P energy: -26.892 bonds (distance) P-C4' energy: -21.890 flat angles C4'-P-C4' energy: -26.222 flat angles P-C4'-P energy: -24.464 tors. eta vs tors. theta energy: -46.481 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -537.091167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.091167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.473045 (E_RNA) where: Base-Base interactions energy: -407.391 where: short stacking energy: -153.627 Base-Backbone interact. energy: -0.001 local terms energy: -131.871809 where: bonds (distance) C4'-P energy: -20.138 bonds (distance) P-C4' energy: -21.601 flat angles C4'-P-C4' energy: -27.304 flat angles P-C4'-P energy: -15.881 tors. eta vs tors. theta energy: -46.948 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.791 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -542.591596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.591596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.911573 (E_RNA) where: Base-Base interactions energy: -399.362 where: short stacking energy: -147.284 Base-Backbone interact. energy: -0.007 local terms energy: -143.543505 where: bonds (distance) C4'-P energy: -17.072 bonds (distance) P-C4' energy: -26.908 flat angles C4'-P-C4' energy: -26.572 flat angles P-C4'-P energy: -24.018 tors. eta vs tors. theta energy: -48.974 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: 5 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -609.473758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.473758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.593488 (E_RNA) where: Base-Base interactions energy: -437.800 where: short stacking energy: -168.872 Base-Backbone interact. energy: -0.000 local terms energy: -171.792746 where: bonds (distance) C4'-P energy: -28.931 bonds (distance) P-C4' energy: -31.742 flat angles C4'-P-C4' energy: -31.370 flat angles P-C4'-P energy: -29.606 tors. eta vs tors. theta energy: -50.145 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -607.408399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.408399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.500126 (E_RNA) where: Base-Base interactions energy: -448.512 where: short stacking energy: -168.899 Base-Backbone interact. energy: -0.001 local terms energy: -158.987423 where: bonds (distance) C4'-P energy: -28.952 bonds (distance) P-C4' energy: -26.377 flat angles C4'-P-C4' energy: -29.751 flat angles P-C4'-P energy: -25.746 tors. eta vs tors. theta energy: -48.161 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: 7 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -598.306229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.306229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.653934 (E_RNA) where: Base-Base interactions energy: -426.331 where: short stacking energy: -165.719 Base-Backbone interact. energy: -0.002 local terms energy: -172.321118 where: bonds (distance) C4'-P energy: -29.548 bonds (distance) P-C4' energy: -30.501 flat angles C4'-P-C4' energy: -37.035 flat angles P-C4'-P energy: -23.775 tors. eta vs tors. theta energy: -51.462 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -596.466675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.466675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.582264 (E_RNA) where: Base-Base interactions energy: -428.608 where: short stacking energy: -162.696 Base-Backbone interact. energy: -0.001 local terms energy: -167.974164 where: bonds (distance) C4'-P energy: -28.495 bonds (distance) P-C4' energy: -30.200 flat angles C4'-P-C4' energy: -31.013 flat angles P-C4'-P energy: -26.418 tors. eta vs tors. theta energy: -51.849 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -578.658298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.658298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.967461 (E_RNA) where: Base-Base interactions energy: -421.881 where: short stacking energy: -159.418 Base-Backbone interact. energy: -0.001 local terms energy: -157.086083 where: bonds (distance) C4'-P energy: -19.921 bonds (distance) P-C4' energy: -34.457 flat angles C4'-P-C4' energy: -31.726 flat angles P-C4'-P energy: -20.468 tors. eta vs tors. theta energy: -50.514 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -581.736740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.736740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.249025 (E_RNA) where: Base-Base interactions energy: -422.870 where: short stacking energy: -165.609 Base-Backbone interact. energy: -0.007 local terms energy: -159.372665 where: bonds (distance) C4'-P energy: -29.526 bonds (distance) P-C4' energy: -23.149 flat angles C4'-P-C4' energy: -33.416 flat angles P-C4'-P energy: -23.145 tors. eta vs tors. theta energy: -50.137 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: 4 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -566.958580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.958580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.291410 (E_RNA) where: Base-Base interactions energy: -422.066 where: short stacking energy: -165.051 Base-Backbone interact. energy: -0.378 local terms energy: -144.847787 where: bonds (distance) C4'-P energy: -21.788 bonds (distance) P-C4' energy: -22.400 flat angles C4'-P-C4' energy: -28.592 flat angles P-C4'-P energy: -22.385 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: 8, replica: 8 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -564.373370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.373370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.558658 (E_RNA) where: Base-Base interactions energy: -416.579 where: short stacking energy: -158.586 Base-Backbone interact. energy: -0.002 local terms energy: -147.977445 where: bonds (distance) C4'-P energy: -22.677 bonds (distance) P-C4' energy: -24.859 flat angles C4'-P-C4' energy: -30.262 flat angles P-C4'-P energy: -20.432 tors. eta vs tors. theta energy: -49.747 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: 9, replica: 2 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -540.378167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.378167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.576891 (E_RNA) where: Base-Base interactions energy: -400.882 where: short stacking energy: -157.256 Base-Backbone interact. energy: -0.239 local terms energy: -141.743008 where: bonds (distance) C4'-P energy: -21.237 bonds (distance) P-C4' energy: -27.404 flat angles C4'-P-C4' energy: -27.115 flat angles P-C4'-P energy: -18.729 tors. eta vs tors. theta energy: -47.258 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.287 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -539.902928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.902928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.159128 (E_RNA) where: Base-Base interactions energy: -415.130 where: short stacking energy: -152.871 Base-Backbone interact. energy: 1.407 local terms energy: -126.474937 where: bonds (distance) C4'-P energy: -21.457 bonds (distance) P-C4' energy: -10.879 flat angles C4'-P-C4' energy: -26.957 flat angles P-C4'-P energy: -18.852 tors. eta vs tors. theta energy: -48.331 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -616.524160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.524160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.852126 (E_RNA) where: Base-Base interactions energy: -442.467 where: short stacking energy: -169.883 Base-Backbone interact. energy: -0.000 local terms energy: -174.384393 where: bonds (distance) C4'-P energy: -31.119 bonds (distance) P-C4' energy: -31.307 flat angles C4'-P-C4' energy: -34.337 flat angles P-C4'-P energy: -26.496 tors. eta vs tors. theta energy: -51.124 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -605.280021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.280021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.429360 (E_RNA) where: Base-Base interactions energy: -437.523 where: short stacking energy: -166.629 Base-Backbone interact. energy: -0.001 local terms energy: -167.906092 where: bonds (distance) C4'-P energy: -31.159 bonds (distance) P-C4' energy: -29.426 flat angles C4'-P-C4' energy: -32.066 flat angles P-C4'-P energy: -23.804 tors. eta vs tors. theta energy: -51.451 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -595.883988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.883988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.986072 (E_RNA) where: Base-Base interactions energy: -438.241 where: short stacking energy: -169.176 Base-Backbone interact. energy: -0.001 local terms energy: -157.744188 where: bonds (distance) C4'-P energy: -24.696 bonds (distance) P-C4' energy: -22.993 flat angles C4'-P-C4' energy: -34.237 flat angles P-C4'-P energy: -24.961 tors. eta vs tors. theta energy: -50.858 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: 7 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -588.745078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.745078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.931962 (E_RNA) where: Base-Base interactions energy: -435.947 where: short stacking energy: -169.837 Base-Backbone interact. energy: -0.002 local terms energy: -152.983098 where: bonds (distance) C4'-P energy: -27.426 bonds (distance) P-C4' energy: -19.333 flat angles C4'-P-C4' energy: -30.482 flat angles P-C4'-P energy: -25.592 tors. eta vs tors. theta energy: -50.151 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -581.495401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.495401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.691434 (E_RNA) where: Base-Base interactions energy: -423.173 where: short stacking energy: -164.343 Base-Backbone interact. energy: -0.002 local terms energy: -158.516269 where: bonds (distance) C4'-P energy: -26.771 bonds (distance) P-C4' energy: -25.972 flat angles C4'-P-C4' energy: -34.038 flat angles P-C4'-P energy: -21.037 tors. eta vs tors. theta energy: -50.699 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -589.296416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.296416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.599012 (E_RNA) where: Base-Base interactions energy: -425.941 where: short stacking energy: -158.179 Base-Backbone interact. energy: -0.002 local terms energy: -163.656520 where: bonds (distance) C4'-P energy: -22.940 bonds (distance) P-C4' energy: -30.946 flat angles C4'-P-C4' energy: -33.612 flat angles P-C4'-P energy: -24.711 tors. eta vs tors. theta energy: -51.448 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: 7, replica: 8 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -572.882302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.882302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.287874 (E_RNA) where: Base-Base interactions energy: -421.493 where: short stacking energy: -161.010 Base-Backbone interact. energy: -0.122 local terms energy: -151.892630 where: bonds (distance) C4'-P energy: -21.071 bonds (distance) P-C4' energy: -29.128 flat angles C4'-P-C4' energy: -31.367 flat angles P-C4'-P energy: -17.298 tors. eta vs tors. theta energy: -53.029 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -558.140685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.140685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.711901 (E_RNA) where: Base-Base interactions energy: -417.636 where: short stacking energy: -165.924 Base-Backbone interact. energy: -0.002 local terms energy: -141.954337 where: bonds (distance) C4'-P energy: -21.825 bonds (distance) P-C4' energy: -25.811 flat angles C4'-P-C4' energy: -27.302 flat angles P-C4'-P energy: -19.298 tors. eta vs tors. theta energy: -47.718 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.880 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -550.607258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.607258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.881441 (E_RNA) where: Base-Base interactions energy: -415.021 where: short stacking energy: -156.301 Base-Backbone interact. energy: -0.036 local terms energy: -135.824777 where: bonds (distance) C4'-P energy: -23.009 bonds (distance) P-C4' energy: -22.147 flat angles C4'-P-C4' energy: -28.498 flat angles P-C4'-P energy: -16.874 tors. eta vs tors. theta energy: -45.297 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -543.474330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.474330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.989780 (E_RNA) where: Base-Base interactions energy: -398.043 where: short stacking energy: -148.183 Base-Backbone interact. energy: -0.050 local terms energy: -146.531295 where: bonds (distance) C4'-P energy: -22.678 bonds (distance) P-C4' energy: -29.423 flat angles C4'-P-C4' energy: -29.325 flat angles P-C4'-P energy: -18.498 tors. eta vs tors. theta energy: -46.608 Dist. restrs. and SS energy: 0.515 (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: 6 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -617.188341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.188341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.340772 (E_RNA) where: Base-Base interactions energy: -452.913 where: short stacking energy: -176.264 Base-Backbone interact. energy: -0.041 local terms energy: -164.386896 where: bonds (distance) C4'-P energy: -27.306 bonds (distance) P-C4' energy: -28.067 flat angles C4'-P-C4' energy: -33.457 flat angles P-C4'-P energy: -23.745 tors. eta vs tors. theta energy: -51.812 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: 9 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -614.451951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.451951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.600524 (E_RNA) where: Base-Base interactions energy: -446.214 where: short stacking energy: -172.918 Base-Backbone interact. energy: -0.001 local terms energy: -168.385189 where: bonds (distance) C4'-P energy: -29.722 bonds (distance) P-C4' energy: -31.185 flat angles C4'-P-C4' energy: -32.747 flat angles P-C4'-P energy: -23.450 tors. eta vs tors. theta energy: -51.281 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: 5 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -598.215422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.215422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.339873 (E_RNA) where: Base-Base interactions energy: -443.067 where: short stacking energy: -176.696 Base-Backbone interact. energy: -0.001 local terms energy: -155.271030 where: bonds (distance) C4'-P energy: -26.683 bonds (distance) P-C4' energy: -27.403 flat angles C4'-P-C4' energy: -29.720 flat angles P-C4'-P energy: -20.624 tors. eta vs tors. theta energy: -50.841 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: 3 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -592.646447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.646447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.865562 (E_RNA) where: Base-Base interactions energy: -438.832 where: short stacking energy: -172.348 Base-Backbone interact. energy: -0.000 local terms energy: -154.033580 where: bonds (distance) C4'-P energy: -21.954 bonds (distance) P-C4' energy: -25.663 flat angles C4'-P-C4' energy: -31.001 flat angles P-C4'-P energy: -22.856 tors. eta vs tors. theta energy: -52.560 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -587.942409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.942409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.054552 (E_RNA) where: Base-Base interactions energy: -433.314 where: short stacking energy: -163.472 Base-Backbone interact. energy: -0.001 local terms energy: -154.739264 where: bonds (distance) C4'-P energy: -31.249 bonds (distance) P-C4' energy: -25.940 flat angles C4'-P-C4' energy: -33.422 flat angles P-C4'-P energy: -17.270 tors. eta vs tors. theta energy: -46.859 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -582.253483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.253483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.414505 (E_RNA) where: Base-Base interactions energy: -434.417 where: short stacking energy: -168.804 Base-Backbone interact. energy: -0.001 local terms energy: -147.996582 where: bonds (distance) C4'-P energy: -19.138 bonds (distance) P-C4' energy: -16.488 flat angles C4'-P-C4' energy: -33.021 flat angles P-C4'-P energy: -29.057 tors. eta vs tors. theta energy: -50.293 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -566.871083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.871083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.932736 (E_RNA) where: Base-Base interactions energy: -413.240 where: short stacking energy: -162.174 Base-Backbone interact. energy: -0.007 local terms energy: -154.685534 where: bonds (distance) C4'-P energy: -18.838 bonds (distance) P-C4' energy: -27.038 flat angles C4'-P-C4' energy: -34.313 flat angles P-C4'-P energy: -24.564 tors. eta vs tors. theta energy: -49.933 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: 8, replica: 4 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -560.548602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.548602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.386883 (E_RNA) where: Base-Base interactions energy: -412.716 where: short stacking energy: -154.949 Base-Backbone interact. energy: -0.263 local terms energy: -148.407886 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -25.777 flat angles C4'-P-C4' energy: -30.430 flat angles P-C4'-P energy: -20.340 tors. eta vs tors. theta energy: -47.473 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -556.355122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.355122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.767296 (E_RNA) where: Base-Base interactions energy: -401.529 where: short stacking energy: -154.432 Base-Backbone interact. energy: 0.117 local terms energy: -155.390779 where: bonds (distance) C4'-P energy: -24.651 bonds (distance) P-C4' energy: -28.394 flat angles C4'-P-C4' energy: -29.864 flat angles P-C4'-P energy: -22.683 tors. eta vs tors. theta energy: -49.799 Dist. restrs. and SS energy: 0.412 (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: 2 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -536.631560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.631560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.476054 (E_RNA) where: Base-Base interactions energy: -398.625 where: short stacking energy: -152.569 Base-Backbone interact. energy: 0.413 local terms energy: -139.264193 where: bonds (distance) C4'-P energy: -19.434 bonds (distance) P-C4' energy: -26.689 flat angles C4'-P-C4' energy: -30.378 flat angles P-C4'-P energy: -14.573 tors. eta vs tors. theta energy: -48.190 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -611.667874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.667874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.868319 (E_RNA) where: Base-Base interactions energy: -443.543 where: short stacking energy: -170.038 Base-Backbone interact. energy: -0.001 local terms energy: -168.323727 where: bonds (distance) C4'-P energy: -30.534 bonds (distance) P-C4' energy: -33.039 flat angles C4'-P-C4' energy: -31.240 flat angles P-C4'-P energy: -24.596 tors. eta vs tors. theta energy: -48.914 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -609.477616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.477616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.613212 (E_RNA) where: Base-Base interactions energy: -445.752 where: short stacking energy: -173.324 Base-Backbone interact. energy: -0.001 local terms energy: -163.860357 where: bonds (distance) C4'-P energy: -25.643 bonds (distance) P-C4' energy: -24.255 flat angles C4'-P-C4' energy: -34.987 flat angles P-C4'-P energy: -25.957 tors. eta vs tors. theta energy: -53.019 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -600.458800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.458800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.733927 (E_RNA) where: Base-Base interactions energy: -439.366 where: short stacking energy: -172.095 Base-Backbone interact. energy: -0.003 local terms energy: -161.365144 where: bonds (distance) C4'-P energy: -28.818 bonds (distance) P-C4' energy: -30.657 flat angles C4'-P-C4' energy: -33.481 flat angles P-C4'-P energy: -16.985 tors. eta vs tors. theta energy: -51.424 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: 5 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -593.031149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.031149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.056472 (E_RNA) where: Base-Base interactions energy: -433.516 where: short stacking energy: -167.190 Base-Backbone interact. energy: -0.005 local terms energy: -159.534997 where: bonds (distance) C4'-P energy: -24.147 bonds (distance) P-C4' energy: -26.471 flat angles C4'-P-C4' energy: -34.122 flat angles P-C4'-P energy: -23.918 tors. eta vs tors. theta energy: -50.878 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: 8 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -586.599550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.599550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.151739 (E_RNA) where: Base-Base interactions energy: -428.862 where: short stacking energy: -170.060 Base-Backbone interact. energy: -0.000 local terms energy: -158.289026 where: bonds (distance) C4'-P energy: -18.767 bonds (distance) P-C4' energy: -34.121 flat angles C4'-P-C4' energy: -34.855 flat angles P-C4'-P energy: -20.297 tors. eta vs tors. theta energy: -50.248 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -576.024328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.024328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.428495 (E_RNA) where: Base-Base interactions energy: -417.521 where: short stacking energy: -158.160 Base-Backbone interact. energy: -0.006 local terms energy: -158.901557 where: bonds (distance) C4'-P energy: -26.069 bonds (distance) P-C4' energy: -25.462 flat angles C4'-P-C4' energy: -32.845 flat angles P-C4'-P energy: -22.536 tors. eta vs tors. theta energy: -51.989 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: 7, replica: 4 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -574.072829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.072829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.249667 (E_RNA) where: Base-Base interactions energy: -418.049 where: short stacking energy: -160.184 Base-Backbone interact. energy: -0.000 local terms energy: -156.200155 where: bonds (distance) C4'-P energy: -24.080 bonds (distance) P-C4' energy: -21.299 flat angles C4'-P-C4' energy: -33.234 flat angles P-C4'-P energy: -27.022 tors. eta vs tors. theta energy: -50.565 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -576.186254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.186254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.545629 (E_RNA) where: Base-Base interactions energy: -416.482 where: short stacking energy: -161.223 Base-Backbone interact. energy: -0.001 local terms energy: -160.062179 where: bonds (distance) C4'-P energy: -21.800 bonds (distance) P-C4' energy: -27.613 flat angles C4'-P-C4' energy: -33.381 flat angles P-C4'-P energy: -25.627 tors. eta vs tors. theta energy: -51.642 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -559.448276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.448276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.686734 (E_RNA) where: Base-Base interactions energy: -409.594 where: short stacking energy: -152.457 Base-Backbone interact. energy: -0.001 local terms energy: -150.091711 where: bonds (distance) C4'-P energy: -25.788 bonds (distance) P-C4' energy: -20.253 flat angles C4'-P-C4' energy: -34.914 flat angles P-C4'-P energy: -21.249 tors. eta vs tors. theta energy: -47.888 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: 10, replica: 10 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -560.573800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.573800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.677210 (E_RNA) where: Base-Base interactions energy: -419.410 where: short stacking energy: -165.140 Base-Backbone interact. energy: -0.030 local terms energy: -141.237174 where: bonds (distance) C4'-P energy: -17.828 bonds (distance) P-C4' energy: -16.472 flat angles C4'-P-C4' energy: -33.855 flat angles P-C4'-P energy: -24.589 tors. eta vs tors. theta energy: -48.494 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -610.306720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.306720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.448878 (E_RNA) where: Base-Base interactions energy: -448.961 where: short stacking energy: -178.177 Base-Backbone interact. energy: -0.002 local terms energy: -161.485435 where: bonds (distance) C4'-P energy: -25.312 bonds (distance) P-C4' energy: -22.850 flat angles C4'-P-C4' energy: -32.060 flat angles P-C4'-P energy: -28.790 tors. eta vs tors. theta energy: -52.473 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: 3 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -601.605770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.605770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.003299 (E_RNA) where: Base-Base interactions energy: -443.120 where: short stacking energy: -170.940 Base-Backbone interact. energy: -0.000 local terms energy: -159.610080 where: bonds (distance) C4'-P energy: -23.259 bonds (distance) P-C4' energy: -26.490 flat angles C4'-P-C4' energy: -33.471 flat angles P-C4'-P energy: -24.526 tors. eta vs tors. theta energy: -51.864 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.727 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -599.760140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.760140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.005490 (E_RNA) where: Base-Base interactions energy: -443.261 where: short stacking energy: -170.252 Base-Backbone interact. energy: -0.000 local terms energy: -156.744104 where: bonds (distance) C4'-P energy: -21.942 bonds (distance) P-C4' energy: -27.430 flat angles C4'-P-C4' energy: -35.264 flat angles P-C4'-P energy: -21.936 tors. eta vs tors. theta energy: -50.172 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -590.460760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.460760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.805669 (E_RNA) where: Base-Base interactions energy: -435.307 where: short stacking energy: -169.129 Base-Backbone interact. energy: -0.169 local terms energy: -155.823504 where: bonds (distance) C4'-P energy: -28.815 bonds (distance) P-C4' energy: -22.968 flat angles C4'-P-C4' energy: -32.682 flat angles P-C4'-P energy: -20.229 tors. eta vs tors. theta energy: -51.129 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.493 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -588.625519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.625519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.968110 (E_RNA) where: Base-Base interactions energy: -437.276 where: short stacking energy: -167.849 Base-Backbone interact. energy: -0.001 local terms energy: -151.691595 where: bonds (distance) C4'-P energy: -23.091 bonds (distance) P-C4' energy: -25.695 flat angles C4'-P-C4' energy: -31.154 flat angles P-C4'-P energy: -22.450 tors. eta vs tors. theta energy: -49.301 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -585.224484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.224484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.389465 (E_RNA) where: Base-Base interactions energy: -429.024 where: short stacking energy: -164.342 Base-Backbone interact. energy: -0.004 local terms energy: -156.361136 where: bonds (distance) C4'-P energy: -23.553 bonds (distance) P-C4' energy: -31.513 flat angles C4'-P-C4' energy: -33.310 flat angles P-C4'-P energy: -18.029 tors. eta vs tors. theta energy: -49.956 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: 4 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -561.544982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.544982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.909522 (E_RNA) where: Base-Base interactions energy: -423.548 where: short stacking energy: -163.006 Base-Backbone interact. energy: -0.010 local terms energy: -138.351300 where: bonds (distance) C4'-P energy: -21.896 bonds (distance) P-C4' energy: -16.403 flat angles C4'-P-C4' energy: -31.747 flat angles P-C4'-P energy: -19.351 tors. eta vs tors. theta energy: -48.953 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -569.829802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.829802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.090222 (E_RNA) where: Base-Base interactions energy: -432.883 where: short stacking energy: -165.682 Base-Backbone interact. energy: -0.001 local terms energy: -137.414086 where: bonds (distance) C4'-P energy: -20.645 bonds (distance) P-C4' energy: -18.606 flat angles C4'-P-C4' energy: -31.286 flat angles P-C4'-P energy: -20.278 tors. eta vs tors. theta energy: -46.599 Dist. restrs. and SS energy: 0.260 (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: 1 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -566.147450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.147450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.629062 (E_RNA) where: Base-Base interactions energy: -414.276 where: short stacking energy: -166.355 Base-Backbone interact. energy: -0.002 local terms energy: -152.351821 where: bonds (distance) C4'-P energy: -28.977 bonds (distance) P-C4' energy: -19.886 flat angles C4'-P-C4' energy: -33.199 flat angles P-C4'-P energy: -21.633 tors. eta vs tors. theta energy: -48.657 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -547.253233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.253233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.662987 (E_RNA) where: Base-Base interactions energy: -406.802 where: short stacking energy: -155.873 Base-Backbone interact. energy: -0.006 local terms energy: -140.855336 where: bonds (distance) C4'-P energy: -24.633 bonds (distance) P-C4' energy: -28.584 flat angles C4'-P-C4' energy: -27.262 flat angles P-C4'-P energy: -13.506 tors. eta vs tors. theta energy: -46.871 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: 1, replica: 3 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -610.666098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.666098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.862471 (E_RNA) where: Base-Base interactions energy: -444.683 where: short stacking energy: -173.627 Base-Backbone interact. energy: -0.001 local terms energy: -166.178553 where: bonds (distance) C4'-P energy: -31.423 bonds (distance) P-C4' energy: -28.125 flat angles C4'-P-C4' energy: -33.410 flat angles P-C4'-P energy: -21.878 tors. eta vs tors. theta energy: -51.343 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: 6 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -600.554125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.554125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.974075 (E_RNA) where: Base-Base interactions energy: -441.012 where: short stacking energy: -173.021 Base-Backbone interact. energy: -0.001 local terms energy: -159.961419 where: bonds (distance) C4'-P energy: -26.840 bonds (distance) P-C4' energy: -31.096 flat angles C4'-P-C4' energy: -32.241 flat angles P-C4'-P energy: -20.556 tors. eta vs tors. theta energy: -49.229 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -596.584031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.584031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.932198 (E_RNA) where: Base-Base interactions energy: -438.349 where: short stacking energy: -167.216 Base-Backbone interact. energy: -0.000 local terms energy: -158.582884 where: bonds (distance) C4'-P energy: -26.060 bonds (distance) P-C4' energy: -25.706 flat angles C4'-P-C4' energy: -32.201 flat angles P-C4'-P energy: -23.501 tors. eta vs tors. theta energy: -51.113 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -587.998112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.998112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.448122 (E_RNA) where: Base-Base interactions energy: -423.744 where: short stacking energy: -162.209 Base-Backbone interact. energy: -0.006 local terms energy: -164.698856 where: bonds (distance) C4'-P energy: -28.723 bonds (distance) P-C4' energy: -31.696 flat angles C4'-P-C4' energy: -29.426 flat angles P-C4'-P energy: -24.038 tors. eta vs tors. theta energy: -50.816 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: 240 Temperature: 1.100000 Total energy: -591.595991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.595991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.157208 (E_RNA) where: Base-Base interactions energy: -435.222 where: short stacking energy: -167.269 Base-Backbone interact. energy: -0.002 local terms energy: -156.933418 where: bonds (distance) C4'-P energy: -25.817 bonds (distance) P-C4' energy: -28.498 flat angles C4'-P-C4' energy: -26.871 flat angles P-C4'-P energy: -24.715 tors. eta vs tors. theta energy: -51.033 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -576.410787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.410787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.799622 (E_RNA) where: Base-Base interactions energy: -430.441 where: short stacking energy: -163.293 Base-Backbone interact. energy: -0.002 local terms energy: -146.433253 where: bonds (distance) C4'-P energy: -17.609 bonds (distance) P-C4' energy: -26.883 flat angles C4'-P-C4' energy: -34.446 flat angles P-C4'-P energy: -16.541 tors. eta vs tors. theta energy: -50.954 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -580.366102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.366102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.592626 (E_RNA) where: Base-Base interactions energy: -422.308 where: short stacking energy: -157.625 Base-Backbone interact. energy: -0.001 local terms energy: -158.283434 where: bonds (distance) C4'-P energy: -27.331 bonds (distance) P-C4' energy: -28.369 flat angles C4'-P-C4' energy: -27.374 flat angles P-C4'-P energy: -25.038 tors. eta vs tors. theta energy: -50.172 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -588.171536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.171536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.552793 (E_RNA) where: Base-Base interactions energy: -438.343 where: short stacking energy: -170.316 Base-Backbone interact. energy: -0.063 local terms energy: -150.146248 where: bonds (distance) C4'-P energy: -20.605 bonds (distance) P-C4' energy: -25.252 flat angles C4'-P-C4' energy: -28.909 flat angles P-C4'-P energy: -22.773 tors. eta vs tors. theta energy: -52.607 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -578.718757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.718757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.143677 (E_RNA) where: Base-Base interactions energy: -436.124 where: short stacking energy: -164.750 Base-Backbone interact. energy: -0.002 local terms energy: -143.017621 where: bonds (distance) C4'-P energy: -18.928 bonds (distance) P-C4' energy: -21.807 flat angles C4'-P-C4' energy: -30.720 flat angles P-C4'-P energy: -21.867 tors. eta vs tors. theta energy: -49.696 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -528.427564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.427564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.909533 (E_RNA) where: Base-Base interactions energy: -396.754 where: short stacking energy: -151.779 Base-Backbone interact. energy: -0.001 local terms energy: -132.154156 where: bonds (distance) C4'-P energy: -20.570 bonds (distance) P-C4' energy: -16.772 flat angles C4'-P-C4' energy: -28.034 flat angles P-C4'-P energy: -20.504 tors. eta vs tors. theta energy: -46.274 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: 1, replica: 3 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -608.987021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.987021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.107036 (E_RNA) where: Base-Base interactions energy: -445.970 where: short stacking energy: -173.353 Base-Backbone interact. energy: -0.000 local terms energy: -163.136236 where: bonds (distance) C4'-P energy: -28.107 bonds (distance) P-C4' energy: -32.037 flat angles C4'-P-C4' energy: -30.642 flat angles P-C4'-P energy: -22.141 tors. eta vs tors. theta energy: -50.210 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -607.989122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.989122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.441824 (E_RNA) where: Base-Base interactions energy: -448.581 where: short stacking energy: -174.374 Base-Backbone interact. energy: -0.042 local terms energy: -159.818857 where: bonds (distance) C4'-P energy: -24.958 bonds (distance) P-C4' energy: -28.350 flat angles C4'-P-C4' energy: -32.701 flat angles P-C4'-P energy: -23.881 tors. eta vs tors. theta energy: -49.928 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -592.333108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.333108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.729296 (E_RNA) where: Base-Base interactions energy: -441.995 where: short stacking energy: -172.302 Base-Backbone interact. energy: -0.172 local terms energy: -150.562722 where: bonds (distance) C4'-P energy: -18.201 bonds (distance) P-C4' energy: -26.649 flat angles C4'-P-C4' energy: -31.753 flat angles P-C4'-P energy: -22.810 tors. eta vs tors. theta energy: -51.150 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: 5 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -594.497930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.497930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.890348 (E_RNA) where: Base-Base interactions energy: -433.747 where: short stacking energy: -166.880 Base-Backbone interact. energy: -0.000 local terms energy: -161.143386 where: bonds (distance) C4'-P energy: -24.308 bonds (distance) P-C4' energy: -25.216 flat angles C4'-P-C4' energy: -33.240 flat angles P-C4'-P energy: -27.566 tors. eta vs tors. theta energy: -50.813 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: 241 Temperature: 1.100000 Total energy: -590.948075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.948075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.003392 (E_RNA) where: Base-Base interactions energy: -445.120 where: short stacking energy: -169.276 Base-Backbone interact. energy: -0.001 local terms energy: -145.883078 where: bonds (distance) C4'-P energy: -20.446 bonds (distance) P-C4' energy: -23.287 flat angles C4'-P-C4' energy: -31.238 flat angles P-C4'-P energy: -20.556 tors. eta vs tors. theta energy: -50.356 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -582.420644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.420644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.730522 (E_RNA) where: Base-Base interactions energy: -438.228 where: short stacking energy: -169.247 Base-Backbone interact. energy: -0.002 local terms energy: -144.500627 where: bonds (distance) C4'-P energy: -30.544 bonds (distance) P-C4' energy: -15.235 flat angles C4'-P-C4' energy: -27.537 flat angles P-C4'-P energy: -20.497 tors. eta vs tors. theta energy: -50.688 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: 7 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -579.065890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.065890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.570628 (E_RNA) where: Base-Base interactions energy: -424.752 where: short stacking energy: -161.433 Base-Backbone interact. energy: -0.000 local terms energy: -155.818385 where: bonds (distance) C4'-P energy: -26.881 bonds (distance) P-C4' energy: -31.144 flat angles C4'-P-C4' energy: -29.096 flat angles P-C4'-P energy: -19.727 tors. eta vs tors. theta energy: -48.971 Dist. restrs. and SS energy: 1.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -572.429382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.429382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.870551 (E_RNA) where: Base-Base interactions energy: -417.643 where: short stacking energy: -165.947 Base-Backbone interact. energy: -0.002 local terms energy: -155.226401 where: bonds (distance) C4'-P energy: -27.530 bonds (distance) P-C4' energy: -22.827 flat angles C4'-P-C4' energy: -32.035 flat angles P-C4'-P energy: -24.963 tors. eta vs tors. theta energy: -47.872 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -558.357861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.357861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.609165 (E_RNA) where: Base-Base interactions energy: -414.108 where: short stacking energy: -162.458 Base-Backbone interact. energy: -0.004 local terms energy: -144.497137 where: bonds (distance) C4'-P energy: -21.243 bonds (distance) P-C4' energy: -24.205 flat angles C4'-P-C4' energy: -27.139 flat angles P-C4'-P energy: -22.626 tors. eta vs tors. theta energy: -49.284 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -555.864343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.864343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.223512 (E_RNA) where: Base-Base interactions energy: -416.366 where: short stacking energy: -155.714 Base-Backbone interact. energy: -0.002 local terms energy: -139.855493 where: bonds (distance) C4'-P energy: -19.580 bonds (distance) P-C4' energy: -16.153 flat angles C4'-P-C4' energy: -29.400 flat angles P-C4'-P energy: -26.617 tors. eta vs tors. theta energy: -48.106 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -613.831422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.831422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.339844 (E_RNA) where: Base-Base interactions energy: -444.474 where: short stacking energy: -175.144 Base-Backbone interact. energy: -0.001 local terms energy: -169.864310 where: bonds (distance) C4'-P energy: -29.115 bonds (distance) P-C4' energy: -30.691 flat angles C4'-P-C4' energy: -32.343 flat angles P-C4'-P energy: -27.050 tors. eta vs tors. theta energy: -50.666 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: 2, replica: 3 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -609.866690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.866690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.011425 (E_RNA) where: Base-Base interactions energy: -447.131 where: short stacking energy: -174.842 Base-Backbone interact. energy: -0.001 local terms energy: -162.879665 where: bonds (distance) C4'-P energy: -23.791 bonds (distance) P-C4' energy: -27.549 flat angles C4'-P-C4' energy: -32.959 flat angles P-C4'-P energy: -26.348 tors. eta vs tors. theta energy: -52.233 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -595.226895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.226895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.358657 (E_RNA) where: Base-Base interactions energy: -431.745 where: short stacking energy: -165.533 Base-Backbone interact. energy: -0.005 local terms energy: -163.608445 where: bonds (distance) C4'-P energy: -29.611 bonds (distance) P-C4' energy: -29.265 flat angles C4'-P-C4' energy: -32.059 flat angles P-C4'-P energy: -21.765 tors. eta vs tors. theta energy: -50.908 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -589.072726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.072726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.410049 (E_RNA) where: Base-Base interactions energy: -437.305 where: short stacking energy: -171.368 Base-Backbone interact. energy: -0.018 local terms energy: -152.086918 where: bonds (distance) C4'-P energy: -19.095 bonds (distance) P-C4' energy: -24.953 flat angles C4'-P-C4' energy: -31.747 flat angles P-C4'-P energy: -24.932 tors. eta vs tors. theta energy: -51.359 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: 2 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -577.035194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.035194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.186095 (E_RNA) where: Base-Base interactions energy: -435.674 where: short stacking energy: -172.992 Base-Backbone interact. energy: -0.044 local terms energy: -141.467283 where: bonds (distance) C4'-P energy: -27.696 bonds (distance) P-C4' energy: -20.419 flat angles C4'-P-C4' energy: -25.492 flat angles P-C4'-P energy: -18.584 tors. eta vs tors. theta energy: -49.276 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: 9 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -578.482578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.482578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.005195 (E_RNA) where: Base-Base interactions energy: -427.544 where: short stacking energy: -165.910 Base-Backbone interact. energy: -0.123 local terms energy: -151.338678 where: bonds (distance) C4'-P energy: -23.478 bonds (distance) P-C4' energy: -27.486 flat angles C4'-P-C4' energy: -28.290 flat angles P-C4'-P energy: -23.061 tors. eta vs tors. theta energy: -49.024 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: 1 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -596.662545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.662545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.125254 (E_RNA) where: Base-Base interactions energy: -438.473 where: short stacking energy: -172.132 Base-Backbone interact. energy: -0.001 local terms energy: -158.651230 where: bonds (distance) C4'-P energy: -30.860 bonds (distance) P-C4' energy: -23.986 flat angles C4'-P-C4' energy: -30.109 flat angles P-C4'-P energy: -24.291 tors. eta vs tors. theta energy: -49.405 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -573.363482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.363482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.642761 (E_RNA) where: Base-Base interactions energy: -427.182 where: short stacking energy: -162.544 Base-Backbone interact. energy: -0.001 local terms energy: -146.459911 where: bonds (distance) C4'-P energy: -17.694 bonds (distance) P-C4' energy: -28.811 flat angles C4'-P-C4' energy: -30.500 flat angles P-C4'-P energy: -21.646 tors. eta vs tors. theta energy: -47.809 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: 9, replica: 10 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -552.863214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.863214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.178637 (E_RNA) where: Base-Base interactions energy: -411.513 where: short stacking energy: -151.466 Base-Backbone interact. energy: 0.180 local terms energy: -141.845540 where: bonds (distance) C4'-P energy: -16.890 bonds (distance) P-C4' energy: -29.782 flat angles C4'-P-C4' energy: -27.462 flat angles P-C4'-P energy: -23.623 tors. eta vs tors. theta energy: -44.088 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -555.692708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.692708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.867678 (E_RNA) where: Base-Base interactions energy: -416.175 where: short stacking energy: -162.750 Base-Backbone interact. energy: -0.004 local terms energy: -139.688469 where: bonds (distance) C4'-P energy: -15.298 bonds (distance) P-C4' energy: -21.082 flat angles C4'-P-C4' energy: -29.262 flat angles P-C4'-P energy: -23.670 tors. eta vs tors. theta energy: -50.377 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: 1, replica: 6 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -617.242482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.242482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.341394 (E_RNA) where: Base-Base interactions energy: -446.930 where: short stacking energy: -171.076 Base-Backbone interact. energy: -0.000 local terms energy: -170.411616 where: bonds (distance) C4'-P energy: -28.550 bonds (distance) P-C4' energy: -24.547 flat angles C4'-P-C4' energy: -34.902 flat angles P-C4'-P energy: -28.781 tors. eta vs tors. theta energy: -53.632 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -598.503130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.503130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.544170 (E_RNA) where: Base-Base interactions energy: -439.485 where: short stacking energy: -168.868 Base-Backbone interact. energy: -0.239 local terms energy: -159.413940 where: bonds (distance) C4'-P energy: -25.985 bonds (distance) P-C4' energy: -30.218 flat angles C4'-P-C4' energy: -28.032 flat angles P-C4'-P energy: -23.431 tors. eta vs tors. theta energy: -51.747 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.594 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -600.696694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.696694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.804872 (E_RNA) where: Base-Base interactions energy: -440.520 where: short stacking energy: -167.655 Base-Backbone interact. energy: -0.001 local terms energy: -160.284175 where: bonds (distance) C4'-P energy: -28.022 bonds (distance) P-C4' energy: -29.112 flat angles C4'-P-C4' energy: -29.546 flat angles P-C4'-P energy: -23.434 tors. eta vs tors. theta energy: -50.169 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -592.241918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.241918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.666291 (E_RNA) where: Base-Base interactions energy: -429.246 where: short stacking energy: -164.176 Base-Backbone interact. energy: -0.354 local terms energy: -163.065566 where: bonds (distance) C4'-P energy: -27.432 bonds (distance) P-C4' energy: -31.712 flat angles C4'-P-C4' energy: -28.636 flat angles P-C4'-P energy: -25.185 tors. eta vs tors. theta energy: -50.101 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -574.772097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.772097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.862414 (E_RNA) where: Base-Base interactions energy: -428.648 where: short stacking energy: -166.640 Base-Backbone interact. energy: -0.002 local terms energy: -146.212018 where: bonds (distance) C4'-P energy: -27.315 bonds (distance) P-C4' energy: -22.282 flat angles C4'-P-C4' energy: -26.315 flat angles P-C4'-P energy: -20.391 tors. eta vs tors. theta energy: -49.908 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -582.615515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.615515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.876171 (E_RNA) where: Base-Base interactions energy: -422.192 where: short stacking energy: -164.716 Base-Backbone interact. energy: -0.176 local terms energy: -160.508463 where: bonds (distance) C4'-P energy: -22.662 bonds (distance) P-C4' energy: -27.891 flat angles C4'-P-C4' energy: -33.360 flat angles P-C4'-P energy: -24.324 tors. eta vs tors. theta energy: -52.271 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -570.184830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.184830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.301142 (E_RNA) where: Base-Base interactions energy: -420.314 where: short stacking energy: -165.224 Base-Backbone interact. energy: -0.293 local terms energy: -149.694222 where: bonds (distance) C4'-P energy: -21.123 bonds (distance) P-C4' energy: -24.115 flat angles C4'-P-C4' energy: -34.083 flat angles P-C4'-P energy: -20.461 tors. eta vs tors. theta energy: -49.912 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -555.774328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.774328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.046322 (E_RNA) where: Base-Base interactions energy: -413.165 where: short stacking energy: -158.948 Base-Backbone interact. energy: -0.007 local terms energy: -142.874181 where: bonds (distance) C4'-P energy: -23.272 bonds (distance) P-C4' energy: -29.924 flat angles C4'-P-C4' energy: -25.111 flat angles P-C4'-P energy: -16.370 tors. eta vs tors. theta energy: -48.197 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -561.138012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.138012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.622734 (E_RNA) where: Base-Base interactions energy: -415.113 where: short stacking energy: -161.852 Base-Backbone interact. energy: -0.003 local terms energy: -146.506775 where: bonds (distance) C4'-P energy: -22.175 bonds (distance) P-C4' energy: -29.156 flat angles C4'-P-C4' energy: -29.436 flat angles P-C4'-P energy: -17.730 tors. eta vs tors. theta energy: -48.010 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -559.244097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.244097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.379222 (E_RNA) where: Base-Base interactions energy: -421.853 where: short stacking energy: -166.928 Base-Backbone interact. energy: -0.002 local terms energy: -137.524173 where: bonds (distance) C4'-P energy: -17.061 bonds (distance) P-C4' energy: -22.725 flat angles C4'-P-C4' energy: -27.362 flat angles P-C4'-P energy: -23.422 tors. eta vs tors. theta energy: -46.954 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: 1, replica: 6 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -606.616334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.616334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.733783 (E_RNA) where: Base-Base interactions energy: -442.933 where: short stacking energy: -171.461 Base-Backbone interact. energy: -0.042 local terms energy: -163.759249 where: bonds (distance) C4'-P energy: -29.850 bonds (distance) P-C4' energy: -27.588 flat angles C4'-P-C4' energy: -34.658 flat angles P-C4'-P energy: -20.521 tors. eta vs tors. theta energy: -51.142 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -607.737870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.737870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.913738 (E_RNA) where: Base-Base interactions energy: -439.914 where: short stacking energy: -170.001 Base-Backbone interact. energy: -0.002 local terms energy: -167.998494 where: bonds (distance) C4'-P energy: -29.957 bonds (distance) P-C4' energy: -27.171 flat angles C4'-P-C4' energy: -32.643 flat angles P-C4'-P energy: -28.136 tors. eta vs tors. theta energy: -50.091 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: 244 Temperature: 1.000000 Total energy: -588.808409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.808409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.982190 (E_RNA) where: Base-Base interactions energy: -436.548 where: short stacking energy: -162.989 Base-Backbone interact. energy: -0.000 local terms energy: -152.434120 where: bonds (distance) C4'-P energy: -21.230 bonds (distance) P-C4' energy: -29.730 flat angles C4'-P-C4' energy: -29.469 flat angles P-C4'-P energy: -22.774 tors. eta vs tors. theta energy: -49.232 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -591.091595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.091595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.453077 (E_RNA) where: Base-Base interactions energy: -432.147 where: short stacking energy: -169.786 Base-Backbone interact. energy: -0.001 local terms energy: -159.305524 where: bonds (distance) C4'-P energy: -22.434 bonds (distance) P-C4' energy: -27.783 flat angles C4'-P-C4' energy: -31.752 flat angles P-C4'-P energy: -25.639 tors. eta vs tors. theta energy: -51.699 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -582.798339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.798339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.939117 (E_RNA) where: Base-Base interactions energy: -428.682 where: short stacking energy: -162.295 Base-Backbone interact. energy: -0.003 local terms energy: -154.254185 where: bonds (distance) C4'-P energy: -22.528 bonds (distance) P-C4' energy: -27.447 flat angles C4'-P-C4' energy: -34.209 flat angles P-C4'-P energy: -19.648 tors. eta vs tors. theta energy: -50.422 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -580.577018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.577018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.884933 (E_RNA) where: Base-Base interactions energy: -426.375 where: short stacking energy: -168.408 Base-Backbone interact. energy: -0.008 local terms energy: -154.502261 where: bonds (distance) C4'-P energy: -19.826 bonds (distance) P-C4' energy: -34.502 flat angles C4'-P-C4' energy: -30.343 flat angles P-C4'-P energy: -20.411 tors. eta vs tors. theta energy: -49.419 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -578.586389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.586389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.772066 (E_RNA) where: Base-Base interactions energy: -429.143 where: short stacking energy: -159.336 Base-Backbone interact. energy: -0.000 local terms energy: -149.628330 where: bonds (distance) C4'-P energy: -30.553 bonds (distance) P-C4' energy: -18.506 flat angles C4'-P-C4' energy: -28.784 flat angles P-C4'-P energy: -23.117 tors. eta vs tors. theta energy: -48.669 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: 9 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -550.405955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.405955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.148859 (E_RNA) where: Base-Base interactions energy: -414.656 where: short stacking energy: -158.128 Base-Backbone interact. energy: -0.001 local terms energy: -136.491719 where: bonds (distance) C4'-P energy: -18.260 bonds (distance) P-C4' energy: -20.892 flat angles C4'-P-C4' energy: -32.114 flat angles P-C4'-P energy: -15.798 tors. eta vs tors. theta energy: -49.428 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -538.628648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.628648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.134928 (E_RNA) where: Base-Base interactions energy: -401.528 where: short stacking energy: -152.394 Base-Backbone interact. energy: -0.010 local terms energy: -137.596668 where: bonds (distance) C4'-P energy: -13.703 bonds (distance) P-C4' energy: -27.006 flat angles C4'-P-C4' energy: -26.642 flat angles P-C4'-P energy: -20.632 tors. eta vs tors. theta energy: -49.614 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -549.619669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.619669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.954896 (E_RNA) where: Base-Base interactions energy: -417.691 where: short stacking energy: -157.554 Base-Backbone interact. energy: -0.004 local terms energy: -132.259589 where: bonds (distance) C4'-P energy: -21.214 bonds (distance) P-C4' energy: -17.169 flat angles C4'-P-C4' energy: -27.320 flat angles P-C4'-P energy: -17.762 tors. eta vs tors. theta energy: -48.795 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -608.571522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.571522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.778917 (E_RNA) where: Base-Base interactions energy: -444.615 where: short stacking energy: -172.532 Base-Backbone interact. energy: -0.002 local terms energy: -164.161621 where: bonds (distance) C4'-P energy: -25.312 bonds (distance) P-C4' energy: -26.391 flat angles C4'-P-C4' energy: -33.949 flat angles P-C4'-P energy: -28.594 tors. eta vs tors. theta energy: -49.915 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -601.632187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.632187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.750265 (E_RNA) where: Base-Base interactions energy: -447.767 where: short stacking energy: -176.100 Base-Backbone interact. energy: -0.009 local terms energy: -153.974559 where: bonds (distance) C4'-P energy: -23.778 bonds (distance) P-C4' energy: -28.268 flat angles C4'-P-C4' energy: -25.986 flat angles P-C4'-P energy: -24.585 tors. eta vs tors. theta energy: -51.357 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: 3 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -589.134934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.134934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.309014 (E_RNA) where: Base-Base interactions energy: -441.176 where: short stacking energy: -170.128 Base-Backbone interact. energy: -0.002 local terms energy: -148.413977 where: bonds (distance) C4'-P energy: -25.936 bonds (distance) P-C4' energy: -22.425 flat angles C4'-P-C4' energy: -29.683 flat angles P-C4'-P energy: -21.379 tors. eta vs tors. theta energy: -48.990 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.283 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -588.005043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.005043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.143517 (E_RNA) where: Base-Base interactions energy: -425.061 where: short stacking energy: -166.199 Base-Backbone interact. energy: -0.001 local terms energy: -163.082173 where: bonds (distance) C4'-P energy: -26.810 bonds (distance) P-C4' energy: -32.711 flat angles C4'-P-C4' energy: -32.201 flat angles P-C4'-P energy: -21.584 tors. eta vs tors. theta energy: -49.776 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -581.582862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.582862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.034427 (E_RNA) where: Base-Base interactions energy: -432.588 where: short stacking energy: -167.378 Base-Backbone interact. energy: -0.246 local terms energy: -149.199752 where: bonds (distance) C4'-P energy: -18.574 bonds (distance) P-C4' energy: -24.232 flat angles C4'-P-C4' energy: -32.648 flat angles P-C4'-P energy: -24.478 tors. eta vs tors. theta energy: -49.268 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -577.416535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.416535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.808149 (E_RNA) where: Base-Base interactions energy: -422.331 where: short stacking energy: -158.988 Base-Backbone interact. energy: -0.015 local terms energy: -155.461317 where: bonds (distance) C4'-P energy: -26.317 bonds (distance) P-C4' energy: -23.650 flat angles C4'-P-C4' energy: -33.942 flat angles P-C4'-P energy: -22.685 tors. eta vs tors. theta energy: -48.868 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: 245 Temperature: 1.200000 Total energy: -576.810099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.810099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.304972 (E_RNA) where: Base-Base interactions energy: -423.259 where: short stacking energy: -162.110 Base-Backbone interact. energy: -0.003 local terms energy: -154.043378 where: bonds (distance) C4'-P energy: -26.670 bonds (distance) P-C4' energy: -28.489 flat angles C4'-P-C4' energy: -30.241 flat angles P-C4'-P energy: -20.897 tors. eta vs tors. theta energy: -47.746 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -568.817378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.817378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.131094 (E_RNA) where: Base-Base interactions energy: -420.110 where: short stacking energy: -156.841 Base-Backbone interact. energy: -0.001 local terms energy: -149.019606 where: bonds (distance) C4'-P energy: -25.636 bonds (distance) P-C4' energy: -20.726 flat angles C4'-P-C4' energy: -29.610 flat angles P-C4'-P energy: -23.151 tors. eta vs tors. theta energy: -49.897 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -549.125888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.125888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.751669 (E_RNA) where: Base-Base interactions energy: -411.664 where: short stacking energy: -158.292 Base-Backbone interact. energy: -0.042 local terms energy: -138.046223 where: bonds (distance) C4'-P energy: -22.824 bonds (distance) P-C4' energy: -22.187 flat angles C4'-P-C4' energy: -27.397 flat angles P-C4'-P energy: -17.970 tors. eta vs tors. theta energy: -47.670 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: 7 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -549.354643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.354643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.823506 (E_RNA) where: Base-Base interactions energy: -409.636 where: short stacking energy: -158.014 Base-Backbone interact. energy: -0.004 local terms energy: -140.182983 where: bonds (distance) C4'-P energy: -18.485 bonds (distance) P-C4' energy: -17.167 flat angles C4'-P-C4' energy: -31.261 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -49.728 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: 1, replica: 5 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -609.713728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.713728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.856091 (E_RNA) where: Base-Base interactions energy: -452.643 where: short stacking energy: -176.110 Base-Backbone interact. energy: -0.002 local terms energy: -157.211147 where: bonds (distance) C4'-P energy: -25.129 bonds (distance) P-C4' energy: -28.875 flat angles C4'-P-C4' energy: -30.883 flat angles P-C4'-P energy: -22.273 tors. eta vs tors. theta energy: -50.051 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -600.698874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.698874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.011494 (E_RNA) where: Base-Base interactions energy: -443.572 where: short stacking energy: -172.748 Base-Backbone interact. energy: -0.000 local terms energy: -157.439082 where: bonds (distance) C4'-P energy: -25.381 bonds (distance) P-C4' energy: -25.865 flat angles C4'-P-C4' energy: -30.990 flat angles P-C4'-P energy: -25.006 tors. eta vs tors. theta energy: -50.198 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -597.205707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.205707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.496611 (E_RNA) where: Base-Base interactions energy: -438.100 where: short stacking energy: -169.276 Base-Backbone interact. energy: -0.004 local terms energy: -159.392982 where: bonds (distance) C4'-P energy: -27.241 bonds (distance) P-C4' energy: -27.351 flat angles C4'-P-C4' energy: -33.185 flat angles P-C4'-P energy: -22.307 tors. eta vs tors. theta energy: -49.310 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: 3 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -592.465162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.465162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.690301 (E_RNA) where: Base-Base interactions energy: -432.312 where: short stacking energy: -166.378 Base-Backbone interact. energy: -0.007 local terms energy: -164.566189 where: bonds (distance) C4'-P energy: -29.178 bonds (distance) P-C4' energy: -31.319 flat angles C4'-P-C4' energy: -33.066 flat angles P-C4'-P energy: -22.215 tors. eta vs tors. theta energy: -48.788 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.195 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -580.900684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.900684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.142095 (E_RNA) where: Base-Base interactions energy: -426.934 where: short stacking energy: -170.568 Base-Backbone interact. energy: 0.718 local terms energy: -154.925517 where: bonds (distance) C4'-P energy: -25.390 bonds (distance) P-C4' energy: -24.626 flat angles C4'-P-C4' energy: -32.425 flat angles P-C4'-P energy: -21.110 tors. eta vs tors. theta energy: -51.374 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -583.333291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.333291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.515008 (E_RNA) where: Base-Base interactions energy: -429.329 where: short stacking energy: -169.282 Base-Backbone interact. energy: -0.001 local terms energy: -154.184921 where: bonds (distance) C4'-P energy: -31.178 bonds (distance) P-C4' energy: -23.282 flat angles C4'-P-C4' energy: -32.573 flat angles P-C4'-P energy: -18.774 tors. eta vs tors. theta energy: -48.378 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -578.590712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.590712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.807295 (E_RNA) where: Base-Base interactions energy: -429.355 where: short stacking energy: -168.007 Base-Backbone interact. energy: -0.004 local terms energy: -149.448148 where: bonds (distance) C4'-P energy: -25.847 bonds (distance) P-C4' energy: -22.483 flat angles C4'-P-C4' energy: -27.198 flat angles P-C4'-P energy: -22.118 tors. eta vs tors. theta energy: -51.803 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: 8, replica: 1 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -573.537167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.537167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.291248 (E_RNA) where: Base-Base interactions energy: -432.936 where: short stacking energy: -166.089 Base-Backbone interact. energy: -0.001 local terms energy: -141.353761 where: bonds (distance) C4'-P energy: -25.601 bonds (distance) P-C4' energy: -19.759 flat angles C4'-P-C4' energy: -31.542 flat angles P-C4'-P energy: -15.661 tors. eta vs tors. theta energy: -48.790 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -546.205552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.205552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.966337 (E_RNA) where: Base-Base interactions energy: -400.451 where: short stacking energy: -156.257 Base-Backbone interact. energy: -0.005 local terms energy: -146.510481 where: bonds (distance) C4'-P energy: -26.089 bonds (distance) P-C4' energy: -22.329 flat angles C4'-P-C4' energy: -27.761 flat angles P-C4'-P energy: -22.267 tors. eta vs tors. theta energy: -48.065 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: 10, replica: 9 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -537.567967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.567967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.976879 (E_RNA) where: Base-Base interactions energy: -412.599 where: short stacking energy: -157.286 Base-Backbone interact. energy: -0.141 local terms energy: -125.237277 where: bonds (distance) C4'-P energy: -19.238 bonds (distance) P-C4' energy: -19.339 flat angles C4'-P-C4' energy: -22.769 flat angles P-C4'-P energy: -14.358 tors. eta vs tors. theta energy: -49.533 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -613.417808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.417808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.513673 (E_RNA) where: Base-Base interactions energy: -442.909 where: short stacking energy: -172.602 Base-Backbone interact. energy: -0.000 local terms energy: -170.604043 where: bonds (distance) C4'-P energy: -30.263 bonds (distance) P-C4' energy: -25.987 flat angles C4'-P-C4' energy: -35.011 flat angles P-C4'-P energy: -26.520 tors. eta vs tors. theta energy: -52.822 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -602.247943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.247943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.479680 (E_RNA) where: Base-Base interactions energy: -439.796 where: short stacking energy: -172.334 Base-Backbone interact. energy: -0.002 local terms energy: -162.681470 where: bonds (distance) C4'-P energy: -30.997 bonds (distance) P-C4' energy: -24.386 flat angles C4'-P-C4' energy: -32.011 flat angles P-C4'-P energy: -24.351 tors. eta vs tors. theta energy: -50.936 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -605.989713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.989713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.105244 (E_RNA) where: Base-Base interactions energy: -437.393 where: short stacking energy: -169.114 Base-Backbone interact. energy: -0.001 local terms energy: -168.711280 where: bonds (distance) C4'-P energy: -29.589 bonds (distance) P-C4' energy: -35.598 flat angles C4'-P-C4' energy: -33.183 flat angles P-C4'-P energy: -21.784 tors. eta vs tors. theta energy: -48.557 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -578.033602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.033602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.671722 (E_RNA) where: Base-Base interactions energy: -427.712 where: short stacking energy: -160.022 Base-Backbone interact. energy: -0.045 local terms energy: -151.248663 where: bonds (distance) C4'-P energy: -26.205 bonds (distance) P-C4' energy: -24.903 flat angles C4'-P-C4' energy: -27.794 flat angles P-C4'-P energy: -21.792 tors. eta vs tors. theta energy: -50.554 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.334 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -596.941148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.941148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.392944 (E_RNA) where: Base-Base interactions energy: -435.485 where: short stacking energy: -168.369 Base-Backbone interact. energy: -0.000 local terms energy: -165.904080 where: bonds (distance) C4'-P energy: -32.168 bonds (distance) P-C4' energy: -26.974 flat angles C4'-P-C4' energy: -34.201 flat angles P-C4'-P energy: -22.687 tors. eta vs tors. theta energy: -49.874 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.996 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -578.594756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.594756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.984630 (E_RNA) where: Base-Base interactions energy: -424.714 where: short stacking energy: -160.815 Base-Backbone interact. energy: -0.042 local terms energy: -154.228634 where: bonds (distance) C4'-P energy: -27.125 bonds (distance) P-C4' energy: -24.219 flat angles C4'-P-C4' energy: -31.105 flat angles P-C4'-P energy: -20.535 tors. eta vs tors. theta energy: -51.246 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -571.299322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.299322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.733047 (E_RNA) where: Base-Base interactions energy: -412.926 where: short stacking energy: -153.369 Base-Backbone interact. energy: -0.000 local terms energy: -158.807078 where: bonds (distance) C4'-P energy: -26.497 bonds (distance) P-C4' energy: -27.170 flat angles C4'-P-C4' energy: -33.285 flat angles P-C4'-P energy: -22.057 tors. eta vs tors. theta energy: -49.799 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -568.224295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.224295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.470771 (E_RNA) where: Base-Base interactions energy: -415.536 where: short stacking energy: -154.924 Base-Backbone interact. energy: -0.013 local terms energy: -152.922160 where: bonds (distance) C4'-P energy: -25.032 bonds (distance) P-C4' energy: -21.684 flat angles C4'-P-C4' energy: -30.808 flat angles P-C4'-P energy: -23.836 tors. eta vs tors. theta energy: -51.562 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: 9, replica: 1 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -563.227061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.227061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.482195 (E_RNA) where: Base-Base interactions energy: -408.012 where: short stacking energy: -163.009 Base-Backbone interact. energy: -0.000 local terms energy: -155.470348 where: bonds (distance) C4'-P energy: -25.456 bonds (distance) P-C4' energy: -22.520 flat angles C4'-P-C4' energy: -36.125 flat angles P-C4'-P energy: -19.996 tors. eta vs tors. theta energy: -51.372 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -544.908770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.908770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.462967 (E_RNA) where: Base-Base interactions energy: -411.252 where: short stacking energy: -155.445 Base-Backbone interact. energy: -0.006 local terms energy: -134.205550 where: bonds (distance) C4'-P energy: -17.997 bonds (distance) P-C4' energy: -21.361 flat angles C4'-P-C4' energy: -28.533 flat angles P-C4'-P energy: -18.684 tors. eta vs tors. theta energy: -47.631 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -607.782677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.782677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.019158 (E_RNA) where: Base-Base interactions energy: -448.121 where: short stacking energy: -173.467 Base-Backbone interact. energy: -0.000 local terms energy: -162.086979 where: bonds (distance) C4'-P energy: -20.816 bonds (distance) P-C4' energy: -30.728 flat angles C4'-P-C4' energy: -33.732 flat angles P-C4'-P energy: -24.341 tors. eta vs tors. theta energy: -52.470 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.189 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -601.783073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.783073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.142314 (E_RNA) where: Base-Base interactions energy: -432.704 where: short stacking energy: -168.257 Base-Backbone interact. energy: -0.001 local terms energy: -169.437358 where: bonds (distance) C4'-P energy: -30.523 bonds (distance) P-C4' energy: -27.181 flat angles C4'-P-C4' energy: -35.638 flat angles P-C4'-P energy: -23.426 tors. eta vs tors. theta energy: -52.670 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -603.050354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.050354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.505531 (E_RNA) where: Base-Base interactions energy: -445.915 where: short stacking energy: -170.474 Base-Backbone interact. energy: -0.001 local terms energy: -157.590046 where: bonds (distance) C4'-P energy: -30.334 bonds (distance) P-C4' energy: -24.486 flat angles C4'-P-C4' energy: -33.431 flat angles P-C4'-P energy: -20.481 tors. eta vs tors. theta energy: -48.858 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: 6 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -586.065106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.065106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.454119 (E_RNA) where: Base-Base interactions energy: -431.329 where: short stacking energy: -164.137 Base-Backbone interact. energy: -0.000 local terms energy: -155.124186 where: bonds (distance) C4'-P energy: -25.228 bonds (distance) P-C4' energy: -22.980 flat angles C4'-P-C4' energy: -32.841 flat angles P-C4'-P energy: -26.914 tors. eta vs tors. theta energy: -47.161 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -582.910793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.910793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.139050 (E_RNA) where: Base-Base interactions energy: -435.655 where: short stacking energy: -169.501 Base-Backbone interact. energy: -0.000 local terms energy: -147.483408 where: bonds (distance) C4'-P energy: -21.150 bonds (distance) P-C4' energy: -27.460 flat angles C4'-P-C4' energy: -27.632 flat angles P-C4'-P energy: -23.143 tors. eta vs tors. theta energy: -48.099 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: 4 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -574.883806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.883806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.071686 (E_RNA) where: Base-Base interactions energy: -420.111 where: short stacking energy: -162.457 Base-Backbone interact. energy: -0.033 local terms energy: -154.927935 where: bonds (distance) C4'-P energy: -25.598 bonds (distance) P-C4' energy: -27.954 flat angles C4'-P-C4' energy: -32.512 flat angles P-C4'-P energy: -21.912 tors. eta vs tors. theta energy: -46.952 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: 7 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -565.256127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.256127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.595531 (E_RNA) where: Base-Base interactions energy: -429.057 where: short stacking energy: -162.806 Base-Backbone interact. energy: 1.443 local terms energy: -137.981406 where: bonds (distance) C4'-P energy: -24.040 bonds (distance) P-C4' energy: -10.237 flat angles C4'-P-C4' energy: -29.242 flat angles P-C4'-P energy: -25.562 tors. eta vs tors. theta energy: -48.901 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -570.188598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.188598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.434829 (E_RNA) where: Base-Base interactions energy: -423.925 where: short stacking energy: -159.540 Base-Backbone interact. energy: -0.004 local terms energy: -146.506261 where: bonds (distance) C4'-P energy: -25.442 bonds (distance) P-C4' energy: -22.208 flat angles C4'-P-C4' energy: -24.117 flat angles P-C4'-P energy: -23.754 tors. eta vs tors. theta energy: -50.985 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: 9, replica: 1 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -575.324787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.324787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.534743 (E_RNA) where: Base-Base interactions energy: -420.350 where: short stacking energy: -163.824 Base-Backbone interact. energy: -0.000 local terms energy: -155.184331 where: bonds (distance) C4'-P energy: -27.923 bonds (distance) P-C4' energy: -25.687 flat angles C4'-P-C4' energy: -28.873 flat angles P-C4'-P energy: -21.464 tors. eta vs tors. theta energy: -51.237 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -529.656260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.656260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.864024 (E_RNA) where: Base-Base interactions energy: -407.130 where: short stacking energy: -152.532 Base-Backbone interact. energy: -0.405 local terms energy: -122.328653 where: bonds (distance) C4'-P energy: -20.472 bonds (distance) P-C4' energy: -10.265 flat angles C4'-P-C4' energy: -24.799 flat angles P-C4'-P energy: -22.960 tors. eta vs tors. theta energy: -43.832 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: 8 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -611.856714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.856714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.914133 (E_RNA) where: Base-Base interactions energy: -442.858 where: short stacking energy: -173.809 Base-Backbone interact. energy: -0.001 local terms energy: -169.054650 where: bonds (distance) C4'-P energy: -28.540 bonds (distance) P-C4' energy: -27.833 flat angles C4'-P-C4' energy: -35.539 flat angles P-C4'-P energy: -25.434 tors. eta vs tors. theta energy: -51.708 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -607.061549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.061549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.247288 (E_RNA) where: Base-Base interactions energy: -443.339 where: short stacking energy: -172.398 Base-Backbone interact. energy: -0.002 local terms energy: -163.906292 where: bonds (distance) C4'-P energy: -27.334 bonds (distance) P-C4' energy: -33.725 flat angles C4'-P-C4' energy: -28.792 flat angles P-C4'-P energy: -22.666 tors. eta vs tors. theta energy: -51.388 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -594.058076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.058076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.161512 (E_RNA) where: Base-Base interactions energy: -440.486 where: short stacking energy: -167.418 Base-Backbone interact. energy: -0.001 local terms energy: -153.675371 where: bonds (distance) C4'-P energy: -21.279 bonds (distance) P-C4' energy: -26.540 flat angles C4'-P-C4' energy: -31.155 flat angles P-C4'-P energy: -24.585 tors. eta vs tors. theta energy: -50.116 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: 3 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -598.969839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.969839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.167794 (E_RNA) where: Base-Base interactions energy: -446.818 where: short stacking energy: -171.730 Base-Backbone interact. energy: -0.005 local terms energy: -152.344789 where: bonds (distance) C4'-P energy: -20.117 bonds (distance) P-C4' energy: -27.210 flat angles C4'-P-C4' energy: -29.593 flat angles P-C4'-P energy: -24.842 tors. eta vs tors. theta energy: -50.584 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -583.864792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.864792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.975766 (E_RNA) where: Base-Base interactions energy: -436.370 where: short stacking energy: -167.170 Base-Backbone interact. energy: -0.004 local terms energy: -147.600980 where: bonds (distance) C4'-P energy: -21.391 bonds (distance) P-C4' energy: -25.250 flat angles C4'-P-C4' energy: -28.777 flat angles P-C4'-P energy: -23.220 tors. eta vs tors. theta energy: -48.963 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: 4 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -575.804040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.804040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.236753 (E_RNA) where: Base-Base interactions energy: -424.672 where: short stacking energy: -162.966 Base-Backbone interact. energy: -0.242 local terms energy: -151.323296 where: bonds (distance) C4'-P energy: -21.795 bonds (distance) P-C4' energy: -25.505 flat angles C4'-P-C4' energy: -29.955 flat angles P-C4'-P energy: -25.149 tors. eta vs tors. theta energy: -48.919 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: 7 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -560.862792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.862792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.669880 (E_RNA) where: Base-Base interactions energy: -411.269 where: short stacking energy: -157.430 Base-Backbone interact. energy: -0.194 local terms energy: -150.207023 where: bonds (distance) C4'-P energy: -22.824 bonds (distance) P-C4' energy: -30.647 flat angles C4'-P-C4' energy: -27.192 flat angles P-C4'-P energy: -22.499 tors. eta vs tors. theta energy: -47.043 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: 8, replica: 2 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -563.695268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.695268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.098486 (E_RNA) where: Base-Base interactions energy: -418.627 where: short stacking energy: -164.604 Base-Backbone interact. energy: -0.029 local terms energy: -145.442808 where: bonds (distance) C4'-P energy: -23.718 bonds (distance) P-C4' energy: -22.590 flat angles C4'-P-C4' energy: -31.150 flat angles P-C4'-P energy: -19.541 tors. eta vs tors. theta energy: -48.444 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: 1 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -567.222001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.222001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.650619 (E_RNA) where: Base-Base interactions energy: -417.839 where: short stacking energy: -164.627 Base-Backbone interact. energy: -0.007 local terms energy: -149.804339 where: bonds (distance) C4'-P energy: -21.164 bonds (distance) P-C4' energy: -23.869 flat angles C4'-P-C4' energy: -31.300 flat angles P-C4'-P energy: -24.816 tors. eta vs tors. theta energy: -48.657 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: 10, replica: 9 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -554.109536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.109536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.436640 (E_RNA) where: Base-Base interactions energy: -417.988 where: short stacking energy: -165.474 Base-Backbone interact. energy: -0.004 local terms energy: -136.444941 where: bonds (distance) C4'-P energy: -20.709 bonds (distance) P-C4' energy: -23.159 flat angles C4'-P-C4' energy: -22.094 flat angles P-C4'-P energy: -21.003 tors. eta vs tors. theta energy: -49.481 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -614.528247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.528247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.841546 (E_RNA) where: Base-Base interactions energy: -449.980 where: short stacking energy: -179.701 Base-Backbone interact. energy: -0.122 local terms energy: -164.739870 where: bonds (distance) C4'-P energy: -28.094 bonds (distance) P-C4' energy: -31.693 flat angles C4'-P-C4' energy: -30.510 flat angles P-C4'-P energy: -26.089 tors. eta vs tors. theta energy: -48.354 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -602.081692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.081692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.550162 (E_RNA) where: Base-Base interactions energy: -437.101 where: short stacking energy: -166.008 Base-Backbone interact. energy: -0.043 local terms energy: -165.405796 where: bonds (distance) C4'-P energy: -27.309 bonds (distance) P-C4' energy: -31.434 flat angles C4'-P-C4' energy: -31.031 flat angles P-C4'-P energy: -27.043 tors. eta vs tors. theta energy: -48.588 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: 3, replica: 3 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -601.664254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.664254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.013442 (E_RNA) where: Base-Base interactions energy: -443.354 where: short stacking energy: -170.706 Base-Backbone interact. energy: -0.000 local terms energy: -158.659584 where: bonds (distance) C4'-P energy: -24.666 bonds (distance) P-C4' energy: -26.357 flat angles C4'-P-C4' energy: -33.491 flat angles P-C4'-P energy: -24.767 tors. eta vs tors. theta energy: -49.379 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: 4, replica: 10 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -593.544036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.544036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.700377 (E_RNA) where: Base-Base interactions energy: -435.443 where: short stacking energy: -163.555 Base-Backbone interact. energy: -0.000 local terms energy: -158.257033 where: bonds (distance) C4'-P energy: -30.383 bonds (distance) P-C4' energy: -24.229 flat angles C4'-P-C4' energy: -32.667 flat angles P-C4'-P energy: -21.594 tors. eta vs tors. theta energy: -49.385 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: 5, replica: 4 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -583.127920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.127920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.642307 (E_RNA) where: Base-Base interactions energy: -433.079 where: short stacking energy: -165.751 Base-Backbone interact. energy: -0.296 local terms energy: -150.267423 where: bonds (distance) C4'-P energy: -25.490 bonds (distance) P-C4' energy: -22.507 flat angles C4'-P-C4' energy: -28.706 flat angles P-C4'-P energy: -22.941 tors. eta vs tors. theta energy: -50.623 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -583.826853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.826853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.045814 (E_RNA) where: Base-Base interactions energy: -428.405 where: short stacking energy: -164.932 Base-Backbone interact. energy: -0.001 local terms energy: -155.723739 where: bonds (distance) C4'-P energy: -19.709 bonds (distance) P-C4' energy: -28.193 flat angles C4'-P-C4' energy: -30.833 flat angles P-C4'-P energy: -25.283 tors. eta vs tors. theta energy: -51.706 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -586.862440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.862440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.093158 (E_RNA) where: Base-Base interactions energy: -429.398 where: short stacking energy: -165.187 Base-Backbone interact. energy: -0.000 local terms energy: -157.694911 where: bonds (distance) C4'-P energy: -27.373 bonds (distance) P-C4' energy: -27.770 flat angles C4'-P-C4' energy: -27.201 flat angles P-C4'-P energy: -23.932 tors. eta vs tors. theta energy: -51.419 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -561.715356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.715356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.245942 (E_RNA) where: Base-Base interactions energy: -418.329 where: short stacking energy: -162.481 Base-Backbone interact. energy: -0.001 local terms energy: -143.916336 where: bonds (distance) C4'-P energy: -26.025 bonds (distance) P-C4' energy: -14.460 flat angles C4'-P-C4' energy: -32.293 flat angles P-C4'-P energy: -22.681 tors. eta vs tors. theta energy: -48.458 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: 9 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -567.375620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.375620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.817691 (E_RNA) where: Base-Base interactions energy: -425.952 where: short stacking energy: -163.848 Base-Backbone interact. energy: -0.004 local terms energy: -141.862038 where: bonds (distance) C4'-P energy: -19.337 bonds (distance) P-C4' energy: -26.895 flat angles C4'-P-C4' energy: -29.556 flat angles P-C4'-P energy: -19.149 tors. eta vs tors. theta energy: -46.924 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -557.614518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.614518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.852787 (E_RNA) where: Base-Base interactions energy: -416.456 where: short stacking energy: -162.594 Base-Backbone interact. energy: -0.027 local terms energy: -141.370217 where: bonds (distance) C4'-P energy: -21.971 bonds (distance) P-C4' energy: -25.897 flat angles C4'-P-C4' energy: -31.117 flat angles P-C4'-P energy: -11.899 tors. eta vs tors. theta energy: -50.487 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: 5 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -600.050609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.050609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.273429 (E_RNA) where: Base-Base interactions energy: -438.348 where: short stacking energy: -165.893 Base-Backbone interact. energy: -0.007 local terms energy: -161.918498 where: bonds (distance) C4'-P energy: -28.728 bonds (distance) P-C4' energy: -27.898 flat angles C4'-P-C4' energy: -34.384 flat angles P-C4'-P energy: -19.699 tors. eta vs tors. theta energy: -51.211 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: 3 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -600.288057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.288057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.400540 (E_RNA) where: Base-Base interactions energy: -432.473 where: short stacking energy: -167.176 Base-Backbone interact. energy: -0.001 local terms energy: -167.926620 where: bonds (distance) C4'-P energy: -31.166 bonds (distance) P-C4' energy: -29.938 flat angles C4'-P-C4' energy: -34.386 flat angles P-C4'-P energy: -24.155 tors. eta vs tors. theta energy: -48.282 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: 251 Temperature: 1.000000 Total energy: -590.673795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.673795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.852381 (E_RNA) where: Base-Base interactions energy: -435.001 where: short stacking energy: -166.463 Base-Backbone interact. energy: -0.001 local terms energy: -155.850580 where: bonds (distance) C4'-P energy: -27.457 bonds (distance) P-C4' energy: -27.063 flat angles C4'-P-C4' energy: -30.790 flat angles P-C4'-P energy: -21.489 tors. eta vs tors. theta energy: -49.050 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -587.792917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.792917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.242789 (E_RNA) where: Base-Base interactions energy: -420.079 where: short stacking energy: -162.749 Base-Backbone interact. energy: -0.001 local terms energy: -168.163284 where: bonds (distance) C4'-P energy: -31.175 bonds (distance) P-C4' energy: -30.388 flat angles C4'-P-C4' energy: -30.584 flat angles P-C4'-P energy: -27.119 tors. eta vs tors. theta energy: -48.897 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: 10 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -591.957562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.957562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.169766 (E_RNA) where: Base-Base interactions energy: -432.774 where: short stacking energy: -173.553 Base-Backbone interact. energy: -0.001 local terms energy: -159.394024 where: bonds (distance) C4'-P energy: -26.452 bonds (distance) P-C4' energy: -26.541 flat angles C4'-P-C4' energy: -30.552 flat angles P-C4'-P energy: -25.951 tors. eta vs tors. theta energy: -49.898 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -577.999261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.999261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.460380 (E_RNA) where: Base-Base interactions energy: -423.192 where: short stacking energy: -162.646 Base-Backbone interact. energy: -0.008 local terms energy: -155.260299 where: bonds (distance) C4'-P energy: -27.245 bonds (distance) P-C4' energy: -27.083 flat angles C4'-P-C4' energy: -28.036 flat angles P-C4'-P energy: -23.253 tors. eta vs tors. theta energy: -49.644 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -570.889628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.889628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.141989 (E_RNA) where: Base-Base interactions energy: -423.240 where: short stacking energy: -161.281 Base-Backbone interact. energy: -0.247 local terms energy: -148.777957 where: bonds (distance) C4'-P energy: -23.491 bonds (distance) P-C4' energy: -22.821 flat angles C4'-P-C4' energy: -30.353 flat angles P-C4'-P energy: -21.858 tors. eta vs tors. theta energy: -50.255 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.123 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -573.407931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.407931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.886577 (E_RNA) where: Base-Base interactions energy: -430.174 where: short stacking energy: -167.369 Base-Backbone interact. energy: -0.001 local terms energy: -143.790912 where: bonds (distance) C4'-P energy: -17.494 bonds (distance) P-C4' energy: -25.163 flat angles C4'-P-C4' energy: -30.414 flat angles P-C4'-P energy: -20.002 tors. eta vs tors. theta energy: -50.718 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -561.304159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.304159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.729375 (E_RNA) where: Base-Base interactions energy: -410.406 where: short stacking energy: -151.474 Base-Backbone interact. energy: -0.003 local terms energy: -151.413294 where: bonds (distance) C4'-P energy: -25.547 bonds (distance) P-C4' energy: -22.755 flat angles C4'-P-C4' energy: -31.842 flat angles P-C4'-P energy: -21.984 tors. eta vs tors. theta energy: -49.286 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -562.233564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.233564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.765971 (E_RNA) where: Base-Base interactions energy: -403.800 where: short stacking energy: -153.045 Base-Backbone interact. energy: -0.239 local terms energy: -158.727128 where: bonds (distance) C4'-P energy: -32.640 bonds (distance) P-C4' energy: -27.613 flat angles C4'-P-C4' energy: -25.788 flat angles P-C4'-P energy: -24.018 tors. eta vs tors. theta energy: -48.668 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: 1, replica: 5 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -616.271174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.271174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.395905 (E_RNA) where: Base-Base interactions energy: -452.974 where: short stacking energy: -179.024 Base-Backbone interact. energy: -0.006 local terms energy: -163.416232 where: bonds (distance) C4'-P energy: -26.810 bonds (distance) P-C4' energy: -27.352 flat angles C4'-P-C4' energy: -33.322 flat angles P-C4'-P energy: -24.676 tors. eta vs tors. theta energy: -51.257 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: 3 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -602.002754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.002754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.129265 (E_RNA) where: Base-Base interactions energy: -435.656 where: short stacking energy: -170.188 Base-Backbone interact. energy: -0.294 local terms energy: -166.179601 where: bonds (distance) C4'-P energy: -27.815 bonds (distance) P-C4' energy: -31.024 flat angles C4'-P-C4' energy: -32.213 flat angles P-C4'-P energy: -25.354 tors. eta vs tors. theta energy: -49.773 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: 4 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -585.817996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.817996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.071395 (E_RNA) where: Base-Base interactions energy: -438.594 where: short stacking energy: -172.049 Base-Backbone interact. energy: -0.002 local terms energy: -147.474933 where: bonds (distance) C4'-P energy: -27.876 bonds (distance) P-C4' energy: -25.668 flat angles C4'-P-C4' energy: -26.749 flat angles P-C4'-P energy: -18.490 tors. eta vs tors. theta energy: -48.691 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: 8 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -584.838284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.838284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.935751 (E_RNA) where: Base-Base interactions energy: -435.327 where: short stacking energy: -161.829 Base-Backbone interact. energy: -0.002 local terms energy: -149.606938 where: bonds (distance) C4'-P energy: -28.345 bonds (distance) P-C4' energy: -23.896 flat angles C4'-P-C4' energy: -28.278 flat angles P-C4'-P energy: -22.095 tors. eta vs tors. theta energy: -46.992 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: 5, replica: 2 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -589.441746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.441746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.515000 (E_RNA) where: Base-Base interactions energy: -433.768 where: short stacking energy: -166.509 Base-Backbone interact. energy: -0.011 local terms energy: -155.735454 where: bonds (distance) C4'-P energy: -24.031 bonds (distance) P-C4' energy: -27.223 flat angles C4'-P-C4' energy: -31.693 flat angles P-C4'-P energy: -22.854 tors. eta vs tors. theta energy: -49.936 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -579.454567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.454567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.074431 (E_RNA) where: Base-Base interactions energy: -409.916 where: short stacking energy: -155.267 Base-Backbone interact. energy: -0.001 local terms energy: -170.157358 where: bonds (distance) C4'-P energy: -29.618 bonds (distance) P-C4' energy: -31.675 flat angles C4'-P-C4' energy: -32.033 flat angles P-C4'-P energy: -26.766 tors. eta vs tors. theta energy: -50.065 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -564.591005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.591005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.805928 (E_RNA) where: Base-Base interactions energy: -424.534 where: short stacking energy: -159.619 Base-Backbone interact. energy: -0.002 local terms energy: -141.617438 where: bonds (distance) C4'-P energy: -21.705 bonds (distance) P-C4' energy: -21.995 flat angles C4'-P-C4' energy: -29.969 flat angles P-C4'-P energy: -19.177 tors. eta vs tors. theta energy: -48.772 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.348 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -580.232007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.232007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.362020 (E_RNA) where: Base-Base interactions energy: -432.191 where: short stacking energy: -165.648 Base-Backbone interact. energy: -0.815 local terms energy: -147.356079 where: bonds (distance) C4'-P energy: -19.781 bonds (distance) P-C4' energy: -27.034 flat angles C4'-P-C4' energy: -29.417 flat angles P-C4'-P energy: -22.549 tors. eta vs tors. theta energy: -48.575 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -564.976778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.976778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.471375 (E_RNA) where: Base-Base interactions energy: -410.285 where: short stacking energy: -154.773 Base-Backbone interact. energy: -0.000 local terms energy: -155.185574 where: bonds (distance) C4'-P energy: -27.055 bonds (distance) P-C4' energy: -25.470 flat angles C4'-P-C4' energy: -34.154 flat angles P-C4'-P energy: -20.891 tors. eta vs tors. theta energy: -47.615 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: 10, replica: 9 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -550.102185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.102185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.238886 (E_RNA) where: Base-Base interactions energy: -417.821 where: short stacking energy: -161.264 Base-Backbone interact. energy: -0.002 local terms energy: -132.415603 where: bonds (distance) C4'-P energy: -22.654 bonds (distance) P-C4' energy: -10.348 flat angles C4'-P-C4' energy: -29.673 flat angles P-C4'-P energy: -22.958 tors. eta vs tors. theta energy: -46.783 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -611.767914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.767914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.973192 (E_RNA) where: Base-Base interactions energy: -447.256 where: short stacking energy: -173.267 Base-Backbone interact. energy: -0.048 local terms energy: -164.669150 where: bonds (distance) C4'-P energy: -33.807 bonds (distance) P-C4' energy: -25.424 flat angles C4'-P-C4' energy: -33.881 flat angles P-C4'-P energy: -22.267 tors. eta vs tors. theta energy: -49.290 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: 253 Temperature: 0.950000 Total energy: -604.057524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.057524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.501905 (E_RNA) where: Base-Base interactions energy: -438.391 where: short stacking energy: -169.963 Base-Backbone interact. energy: -0.122 local terms energy: -165.988123 where: bonds (distance) C4'-P energy: -23.316 bonds (distance) P-C4' energy: -32.486 flat angles C4'-P-C4' energy: -32.455 flat angles P-C4'-P energy: -27.489 tors. eta vs tors. theta energy: -50.242 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -596.362219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.362219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.525129 (E_RNA) where: Base-Base interactions energy: -438.824 where: short stacking energy: -169.208 Base-Backbone interact. energy: -0.002 local terms energy: -157.699636 where: bonds (distance) C4'-P energy: -22.828 bonds (distance) P-C4' energy: -26.601 flat angles C4'-P-C4' energy: -33.601 flat angles P-C4'-P energy: -25.964 tors. eta vs tors. theta energy: -48.705 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -587.849129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.849129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.024934 (E_RNA) where: Base-Base interactions energy: -429.362 where: short stacking energy: -157.165 Base-Backbone interact. energy: -0.004 local terms energy: -158.659369 where: bonds (distance) C4'-P energy: -26.263 bonds (distance) P-C4' energy: -30.032 flat angles C4'-P-C4' energy: -29.169 flat angles P-C4'-P energy: -22.526 tors. eta vs tors. theta energy: -50.669 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: 8 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -587.458931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.458931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.975535 (E_RNA) where: Base-Base interactions energy: -428.702 where: short stacking energy: -166.226 Base-Backbone interact. energy: -0.007 local terms energy: -159.899536 where: bonds (distance) C4'-P energy: -24.809 bonds (distance) P-C4' energy: -26.169 flat angles C4'-P-C4' energy: -34.673 flat angles P-C4'-P energy: -24.239 tors. eta vs tors. theta energy: -50.010 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.633 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -580.129229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.129229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.337652 (E_RNA) where: Base-Base interactions energy: -430.857 where: short stacking energy: -168.789 Base-Backbone interact. energy: -0.001 local terms energy: -149.479825 where: bonds (distance) C4'-P energy: -27.634 bonds (distance) P-C4' energy: -22.304 flat angles C4'-P-C4' energy: -29.180 flat angles P-C4'-P energy: -21.769 tors. eta vs tors. theta energy: -48.593 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: 7, replica: 6 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -557.778838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.778838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.112803 (E_RNA) where: Base-Base interactions energy: -412.809 where: short stacking energy: -158.410 Base-Backbone interact. energy: -0.042 local terms energy: -145.261794 where: bonds (distance) C4'-P energy: -23.883 bonds (distance) P-C4' energy: -26.709 flat angles C4'-P-C4' energy: -29.759 flat angles P-C4'-P energy: -17.189 tors. eta vs tors. theta energy: -47.722 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -557.809174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.809174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.056783 (E_RNA) where: Base-Base interactions energy: -414.555 where: short stacking energy: -158.411 Base-Backbone interact. energy: -0.166 local terms energy: -143.335354 where: bonds (distance) C4'-P energy: -16.804 bonds (distance) P-C4' energy: -27.406 flat angles C4'-P-C4' energy: -30.667 flat angles P-C4'-P energy: -21.053 tors. eta vs tors. theta energy: -47.405 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: 7 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -553.112419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.112419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.576868 (E_RNA) where: Base-Base interactions energy: -406.861 where: short stacking energy: -160.076 Base-Backbone interact. energy: -0.002 local terms energy: -148.093452 where: bonds (distance) C4'-P energy: -25.415 bonds (distance) P-C4' energy: -26.482 flat angles C4'-P-C4' energy: -29.502 flat angles P-C4'-P energy: -18.632 tors. eta vs tors. theta energy: -48.062 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.379 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -543.532502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.532502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.047259 (E_RNA) where: Base-Base interactions energy: -401.962 where: short stacking energy: -152.236 Base-Backbone interact. energy: -0.004 local terms energy: -142.081571 where: bonds (distance) C4'-P energy: -24.008 bonds (distance) P-C4' energy: -19.537 flat angles C4'-P-C4' energy: -28.739 flat angles P-C4'-P energy: -21.623 tors. eta vs tors. theta energy: -48.175 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: 5 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -612.349432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.349432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.510153 (E_RNA) where: Base-Base interactions energy: -449.233 where: short stacking energy: -172.351 Base-Backbone interact. energy: -0.003 local terms energy: -163.274329 where: bonds (distance) C4'-P energy: -26.060 bonds (distance) P-C4' energy: -31.151 flat angles C4'-P-C4' energy: -30.940 flat angles P-C4'-P energy: -25.846 tors. eta vs tors. theta energy: -49.278 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: 254 Temperature: 0.950000 Total energy: -607.616748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.616748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.865690 (E_RNA) where: Base-Base interactions energy: -446.763 where: short stacking energy: -167.064 Base-Backbone interact. energy: -0.001 local terms energy: -161.101758 where: bonds (distance) C4'-P energy: -22.553 bonds (distance) P-C4' energy: -29.742 flat angles C4'-P-C4' energy: -32.271 flat angles P-C4'-P energy: -26.006 tors. eta vs tors. theta energy: -50.529 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -584.026543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.026543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.212521 (E_RNA) where: Base-Base interactions energy: -426.140 where: short stacking energy: -157.180 Base-Backbone interact. energy: -0.007 local terms energy: -158.065705 where: bonds (distance) C4'-P energy: -25.062 bonds (distance) P-C4' energy: -31.807 flat angles C4'-P-C4' energy: -32.900 flat angles P-C4'-P energy: -21.447 tors. eta vs tors. theta energy: -46.850 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -591.955798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.955798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.286013 (E_RNA) where: Base-Base interactions energy: -427.916 where: short stacking energy: -165.693 Base-Backbone interact. energy: -0.018 local terms energy: -164.352041 where: bonds (distance) C4'-P energy: -31.449 bonds (distance) P-C4' energy: -29.901 flat angles C4'-P-C4' energy: -28.221 flat angles P-C4'-P energy: -23.874 tors. eta vs tors. theta energy: -50.908 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -585.214605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.214605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.424302 (E_RNA) where: Base-Base interactions energy: -435.736 where: short stacking energy: -165.247 Base-Backbone interact. energy: -0.240 local terms energy: -149.970669 where: bonds (distance) C4'-P energy: -17.730 bonds (distance) P-C4' energy: -27.962 flat angles C4'-P-C4' energy: -29.542 flat angles P-C4'-P energy: -25.093 tors. eta vs tors. theta energy: -49.644 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.523 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -589.413305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.413305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.796758 (E_RNA) where: Base-Base interactions energy: -435.283 where: short stacking energy: -167.500 Base-Backbone interact. energy: -0.001 local terms energy: -154.513477 where: bonds (distance) C4'-P energy: -22.195 bonds (distance) P-C4' energy: -26.023 flat angles C4'-P-C4' energy: -30.191 flat angles P-C4'-P energy: -25.664 tors. eta vs tors. theta energy: -50.441 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: 1 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -576.155002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.155002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.267329 (E_RNA) where: Base-Base interactions energy: -429.116 where: short stacking energy: -167.349 Base-Backbone interact. energy: -0.006 local terms energy: -147.145284 where: bonds (distance) C4'-P energy: -23.633 bonds (distance) P-C4' energy: -26.874 flat angles C4'-P-C4' energy: -30.093 flat angles P-C4'-P energy: -16.829 tors. eta vs tors. theta energy: -49.716 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: 6 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -559.959977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.959977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.180320 (E_RNA) where: Base-Base interactions energy: -412.622 where: short stacking energy: -156.040 Base-Backbone interact. energy: -0.001 local terms energy: -147.600955 where: bonds (distance) C4'-P energy: -25.861 bonds (distance) P-C4' energy: -25.932 flat angles C4'-P-C4' energy: -28.186 flat angles P-C4'-P energy: -21.018 tors. eta vs tors. theta energy: -46.604 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -553.460156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.460156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.625821 (E_RNA) where: Base-Base interactions energy: -413.313 where: short stacking energy: -152.286 Base-Backbone interact. energy: -0.042 local terms energy: -140.271095 where: bonds (distance) C4'-P energy: -18.836 bonds (distance) P-C4' energy: -27.738 flat angles C4'-P-C4' energy: -23.403 flat angles P-C4'-P energy: -22.771 tors. eta vs tors. theta energy: -47.523 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -547.437783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.437783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.812488 (E_RNA) where: Base-Base interactions energy: -409.619 where: short stacking energy: -151.998 Base-Backbone interact. energy: -0.001 local terms energy: -142.176021 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -17.580 flat angles C4'-P-C4' energy: -28.943 flat angles P-C4'-P energy: -21.539 tors. eta vs tors. theta energy: -49.365 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.983 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -612.404592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.404592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.838971 (E_RNA) where: Base-Base interactions energy: -444.752 where: short stacking energy: -173.175 Base-Backbone interact. energy: -0.299 local terms energy: -167.787961 where: bonds (distance) C4'-P energy: -34.325 bonds (distance) P-C4' energy: -26.465 flat angles C4'-P-C4' energy: -33.743 flat angles P-C4'-P energy: -20.750 tors. eta vs tors. theta energy: -52.506 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -593.897158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.897158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.962533 (E_RNA) where: Base-Base interactions energy: -436.666 where: short stacking energy: -160.912 Base-Backbone interact. energy: -0.020 local terms energy: -157.276828 where: bonds (distance) C4'-P energy: -23.693 bonds (distance) P-C4' energy: -30.080 flat angles C4'-P-C4' energy: -30.596 flat angles P-C4'-P energy: -23.494 tors. eta vs tors. theta energy: -49.413 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -602.387900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.387900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.657009 (E_RNA) where: Base-Base interactions energy: -436.493 where: short stacking energy: -168.200 Base-Backbone interact. energy: -0.002 local terms energy: -166.161734 where: bonds (distance) C4'-P energy: -30.484 bonds (distance) P-C4' energy: -26.711 flat angles C4'-P-C4' energy: -33.513 flat angles P-C4'-P energy: -24.143 tors. eta vs tors. theta energy: -51.311 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -580.011525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.011525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.316721 (E_RNA) where: Base-Base interactions energy: -426.664 where: short stacking energy: -160.484 Base-Backbone interact. energy: -0.137 local terms energy: -153.515184 where: bonds (distance) C4'-P energy: -20.754 bonds (distance) P-C4' energy: -29.551 flat angles C4'-P-C4' energy: -33.876 flat angles P-C4'-P energy: -21.640 tors. eta vs tors. theta energy: -47.694 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -575.372091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.372091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.632780 (E_RNA) where: Base-Base interactions energy: -428.782 where: short stacking energy: -167.313 Base-Backbone interact. energy: -0.001 local terms energy: -146.849996 where: bonds (distance) C4'-P energy: -21.428 bonds (distance) P-C4' energy: -23.151 flat angles C4'-P-C4' energy: -27.308 flat angles P-C4'-P energy: -25.136 tors. eta vs tors. theta energy: -49.827 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -580.430694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.430694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.761745 (E_RNA) where: Base-Base interactions energy: -420.768 where: short stacking energy: -161.480 Base-Backbone interact. energy: -0.041 local terms energy: -159.952551 where: bonds (distance) C4'-P energy: -29.093 bonds (distance) P-C4' energy: -27.064 flat angles C4'-P-C4' energy: -29.699 flat angles P-C4'-P energy: -23.275 tors. eta vs tors. theta energy: -50.821 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: 255 Temperature: 1.200000 Total energy: -568.789225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.789225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.136581 (E_RNA) where: Base-Base interactions energy: -420.593 where: short stacking energy: -153.500 Base-Backbone interact. energy: -0.000 local terms energy: -148.543521 where: bonds (distance) C4'-P energy: -24.347 bonds (distance) P-C4' energy: -30.549 flat angles C4'-P-C4' energy: -24.772 flat angles P-C4'-P energy: -19.991 tors. eta vs tors. theta energy: -48.883 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: 9 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -558.075703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.075703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.171012 (E_RNA) where: Base-Base interactions energy: -413.393 where: short stacking energy: -157.478 Base-Backbone interact. energy: -0.002 local terms energy: -144.775435 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -22.789 flat angles C4'-P-C4' energy: -27.048 flat angles P-C4'-P energy: -23.700 tors. eta vs tors. theta energy: -47.605 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -538.283478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.283478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.518154 (E_RNA) where: Base-Base interactions energy: -410.093 where: short stacking energy: -153.061 Base-Backbone interact. energy: -0.003 local terms energy: -129.388158 where: bonds (distance) C4'-P energy: -17.555 bonds (distance) P-C4' energy: -20.695 flat angles C4'-P-C4' energy: -25.155 flat angles P-C4'-P energy: -19.991 tors. eta vs tors. theta energy: -45.992 Dist. restrs. and SS energy: 0.235 (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: 7 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -552.949221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.949221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.581179 (E_RNA) where: Base-Base interactions energy: -414.008 where: short stacking energy: -157.985 Base-Backbone interact. energy: -0.486 local terms energy: -139.369928 where: bonds (distance) C4'-P energy: -18.191 bonds (distance) P-C4' energy: -21.319 flat angles C4'-P-C4' energy: -31.499 flat angles P-C4'-P energy: -19.811 tors. eta vs tors. theta energy: -48.550 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.283 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -611.596263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.596263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.981915 (E_RNA) where: Base-Base interactions energy: -448.877 where: short stacking energy: -173.466 Base-Backbone interact. energy: -0.002 local terms energy: -163.102921 where: bonds (distance) C4'-P energy: -28.505 bonds (distance) P-C4' energy: -29.106 flat angles C4'-P-C4' energy: -29.998 flat angles P-C4'-P energy: -25.545 tors. eta vs tors. theta energy: -49.949 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: 2 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -592.404337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.404337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.697058 (E_RNA) where: Base-Base interactions energy: -436.256 where: short stacking energy: -166.768 Base-Backbone interact. energy: -0.001 local terms energy: -158.633472 where: bonds (distance) C4'-P energy: -26.096 bonds (distance) P-C4' energy: -32.104 flat angles C4'-P-C4' energy: -26.626 flat angles P-C4'-P energy: -26.461 tors. eta vs tors. theta energy: -47.346 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.194 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -591.131859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.131859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.277479 (E_RNA) where: Base-Base interactions energy: -433.856 where: short stacking energy: -168.402 Base-Backbone interact. energy: -0.024 local terms energy: -157.398080 where: bonds (distance) C4'-P energy: -25.712 bonds (distance) P-C4' energy: -27.533 flat angles C4'-P-C4' energy: -31.486 flat angles P-C4'-P energy: -22.452 tors. eta vs tors. theta energy: -50.215 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -596.902578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.902578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.060645 (E_RNA) where: Base-Base interactions energy: -436.919 where: short stacking energy: -166.395 Base-Backbone interact. energy: -0.002 local terms energy: -160.139580 where: bonds (distance) C4'-P energy: -30.031 bonds (distance) P-C4' energy: -25.466 flat angles C4'-P-C4' energy: -31.033 flat angles P-C4'-P energy: -22.973 tors. eta vs tors. theta energy: -50.636 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -593.675649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.675649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.821146 (E_RNA) where: Base-Base interactions energy: -436.779 where: short stacking energy: -168.861 Base-Backbone interact. energy: -0.043 local terms energy: -157.768779 where: bonds (distance) C4'-P energy: -23.730 bonds (distance) P-C4' energy: -23.154 flat angles C4'-P-C4' energy: -33.865 flat angles P-C4'-P energy: -24.936 tors. eta vs tors. theta energy: -52.084 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.770 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -566.386853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.386853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.945924 (E_RNA) where: Base-Base interactions energy: -423.365 where: short stacking energy: -165.113 Base-Backbone interact. energy: -0.004 local terms energy: -143.576977 where: bonds (distance) C4'-P energy: -19.771 bonds (distance) P-C4' energy: -23.459 flat angles C4'-P-C4' energy: -31.295 flat angles P-C4'-P energy: -18.852 tors. eta vs tors. theta energy: -50.200 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -570.734993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.734993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.121634 (E_RNA) where: Base-Base interactions energy: -415.997 where: short stacking energy: -162.172 Base-Backbone interact. energy: -0.006 local terms energy: -156.069035 where: bonds (distance) C4'-P energy: -24.833 bonds (distance) P-C4' energy: -25.275 flat angles C4'-P-C4' energy: -33.954 flat angles P-C4'-P energy: -22.218 tors. eta vs tors. theta energy: -49.789 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.951 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -565.339365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.339365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.749854 (E_RNA) where: Base-Base interactions energy: -418.267 where: short stacking energy: -162.808 Base-Backbone interact. energy: -0.008 local terms energy: -147.474674 where: bonds (distance) C4'-P energy: -27.897 bonds (distance) P-C4' energy: -26.782 flat angles C4'-P-C4' energy: -27.417 flat angles P-C4'-P energy: -19.126 tors. eta vs tors. theta energy: -46.252 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -559.468573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.468573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.663158 (E_RNA) where: Base-Base interactions energy: -410.187 where: short stacking energy: -160.447 Base-Backbone interact. energy: -0.015 local terms energy: -149.461983 where: bonds (distance) C4'-P energy: -25.247 bonds (distance) P-C4' energy: -28.280 flat angles C4'-P-C4' energy: -29.338 flat angles P-C4'-P energy: -19.871 tors. eta vs tors. theta energy: -46.727 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -551.191454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.191454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.411258 (E_RNA) where: Base-Base interactions energy: -417.270 where: short stacking energy: -154.898 Base-Backbone interact. energy: -0.001 local terms energy: -137.454646 where: bonds (distance) C4'-P energy: -18.237 bonds (distance) P-C4' energy: -23.941 flat angles C4'-P-C4' energy: -26.099 flat angles P-C4'-P energy: -20.086 tors. eta vs tors. theta energy: -49.092 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.315 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -615.350764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.350764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.670412 (E_RNA) where: Base-Base interactions energy: -447.905 where: short stacking energy: -172.921 Base-Backbone interact. energy: -0.010 local terms energy: -167.755395 where: bonds (distance) C4'-P energy: -27.524 bonds (distance) P-C4' energy: -29.345 flat angles C4'-P-C4' energy: -33.966 flat angles P-C4'-P energy: -27.084 tors. eta vs tors. theta energy: -49.837 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: 10 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -602.605147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.605147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.016958 (E_RNA) where: Base-Base interactions energy: -449.336 where: short stacking energy: -177.061 Base-Backbone interact. energy: -0.003 local terms energy: -153.677982 where: bonds (distance) C4'-P energy: -22.153 bonds (distance) P-C4' energy: -26.377 flat angles C4'-P-C4' energy: -31.249 flat angles P-C4'-P energy: -24.612 tors. eta vs tors. theta energy: -49.287 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -582.996199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.996199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.267203 (E_RNA) where: Base-Base interactions energy: -431.753 where: short stacking energy: -167.973 Base-Backbone interact. energy: -0.354 local terms energy: -151.159729 where: bonds (distance) C4'-P energy: -20.331 bonds (distance) P-C4' energy: -27.757 flat angles C4'-P-C4' energy: -28.879 flat angles P-C4'-P energy: -24.828 tors. eta vs tors. theta energy: -49.365 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -597.140962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.140962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.509968 (E_RNA) where: Base-Base interactions energy: -432.732 where: short stacking energy: -168.266 Base-Backbone interact. energy: -0.003 local terms energy: -164.775106 where: bonds (distance) C4'-P energy: -31.616 bonds (distance) P-C4' energy: -25.201 flat angles C4'-P-C4' energy: -33.274 flat angles P-C4'-P energy: -24.721 tors. eta vs tors. theta energy: -49.963 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -586.604810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.604810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.972547 (E_RNA) where: Base-Base interactions energy: -431.512 where: short stacking energy: -163.159 Base-Backbone interact. energy: -0.001 local terms energy: -155.648943 where: bonds (distance) C4'-P energy: -23.164 bonds (distance) P-C4' energy: -26.508 flat angles C4'-P-C4' energy: -35.221 flat angles P-C4'-P energy: -20.806 tors. eta vs tors. theta energy: -49.949 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -577.044363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.044363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.155497 (E_RNA) where: Base-Base interactions energy: -430.705 where: short stacking energy: -163.465 Base-Backbone interact. energy: -0.046 local terms energy: -146.707837 where: bonds (distance) C4'-P energy: -22.242 bonds (distance) P-C4' energy: -19.783 flat angles C4'-P-C4' energy: -32.717 flat angles P-C4'-P energy: -22.122 tors. eta vs tors. theta energy: -49.844 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.304 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -565.917957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.917957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.207455 (E_RNA) where: Base-Base interactions energy: -412.373 where: short stacking energy: -163.309 Base-Backbone interact. energy: -0.127 local terms energy: -153.707396 where: bonds (distance) C4'-P energy: -16.842 bonds (distance) P-C4' energy: -28.621 flat angles C4'-P-C4' energy: -34.637 flat angles P-C4'-P energy: -24.471 tors. eta vs tors. theta energy: -49.136 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -568.312634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.312634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.439538 (E_RNA) where: Base-Base interactions energy: -420.716 where: short stacking energy: -162.906 Base-Backbone interact. energy: -0.006 local terms energy: -147.717697 where: bonds (distance) C4'-P energy: -25.876 bonds (distance) P-C4' energy: -24.883 flat angles C4'-P-C4' energy: -27.394 flat angles P-C4'-P energy: -20.443 tors. eta vs tors. theta energy: -49.121 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -547.901764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.901764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.746489 (E_RNA) where: Base-Base interactions energy: -407.007 where: short stacking energy: -157.637 Base-Backbone interact. energy: -0.010 local terms energy: -141.729159 where: bonds (distance) C4'-P energy: -26.095 bonds (distance) P-C4' energy: -14.850 flat angles C4'-P-C4' energy: -30.821 flat angles P-C4'-P energy: -21.551 tors. eta vs tors. theta energy: -48.412 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -535.394774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.394774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.653988 (E_RNA) where: Base-Base interactions energy: -415.787 where: short stacking energy: -162.198 Base-Backbone interact. energy: 0.085 local terms energy: -120.592205 where: bonds (distance) C4'-P energy: -12.795 bonds (distance) P-C4' energy: -15.652 flat angles C4'-P-C4' energy: -26.760 flat angles P-C4'-P energy: -18.511 tors. eta vs tors. theta energy: -46.874 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.641 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -617.189703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.189703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.354316 (E_RNA) where: Base-Base interactions energy: -447.350 where: short stacking energy: -169.030 Base-Backbone interact. energy: -0.018 local terms energy: -169.986930 where: bonds (distance) C4'-P energy: -31.350 bonds (distance) P-C4' energy: -31.059 flat angles C4'-P-C4' energy: -32.943 flat angles P-C4'-P energy: -21.485 tors. eta vs tors. theta energy: -53.149 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: 258 Temperature: 0.950000 Total energy: -600.148615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.148615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.346608 (E_RNA) where: Base-Base interactions energy: -438.568 where: short stacking energy: -169.502 Base-Backbone interact. energy: -0.003 local terms energy: -161.775344 where: bonds (distance) C4'-P energy: -23.843 bonds (distance) P-C4' energy: -30.904 flat angles C4'-P-C4' energy: -28.935 flat angles P-C4'-P energy: -27.692 tors. eta vs tors. theta energy: -50.402 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -602.848891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.848891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.895124 (E_RNA) where: Base-Base interactions energy: -437.129 where: short stacking energy: -171.046 Base-Backbone interact. energy: -0.002 local terms energy: -166.133264 where: bonds (distance) C4'-P energy: -29.796 bonds (distance) P-C4' energy: -26.689 flat angles C4'-P-C4' energy: -29.506 flat angles P-C4'-P energy: -27.487 tors. eta vs tors. theta energy: -52.655 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.369 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -590.674723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.674723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.944565 (E_RNA) where: Base-Base interactions energy: -427.173 where: short stacking energy: -164.796 Base-Backbone interact. energy: -0.001 local terms energy: -163.771259 where: bonds (distance) C4'-P energy: -26.239 bonds (distance) P-C4' energy: -29.511 flat angles C4'-P-C4' energy: -31.388 flat angles P-C4'-P energy: -25.958 tors. eta vs tors. theta energy: -50.676 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -582.462153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.462153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.597165 (E_RNA) where: Base-Base interactions energy: -430.260 where: short stacking energy: -165.527 Base-Backbone interact. energy: -0.301 local terms energy: -152.035723 where: bonds (distance) C4'-P energy: -26.826 bonds (distance) P-C4' energy: -23.993 flat angles C4'-P-C4' energy: -31.448 flat angles P-C4'-P energy: -20.701 tors. eta vs tors. theta energy: -49.067 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -573.031976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.031976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.446670 (E_RNA) where: Base-Base interactions energy: -423.219 where: short stacking energy: -163.676 Base-Backbone interact. energy: -0.001 local terms energy: -150.226848 where: bonds (distance) C4'-P energy: -24.361 bonds (distance) P-C4' energy: -26.062 flat angles C4'-P-C4' energy: -33.155 flat angles P-C4'-P energy: -17.960 tors. eta vs tors. theta energy: -48.689 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: 9 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -563.861858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.861858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.125038 (E_RNA) where: Base-Base interactions energy: -420.751 where: short stacking energy: -163.321 Base-Backbone interact. energy: -0.005 local terms energy: -143.369024 where: bonds (distance) C4'-P energy: -21.761 bonds (distance) P-C4' energy: -20.400 flat angles C4'-P-C4' energy: -29.520 flat angles P-C4'-P energy: -23.402 tors. eta vs tors. theta energy: -48.287 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: 4 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -568.473468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.473468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.588673 (E_RNA) where: Base-Base interactions energy: -436.710 where: short stacking energy: -167.495 Base-Backbone interact. energy: -0.127 local terms energy: -131.750977 where: bonds (distance) C4'-P energy: -13.704 bonds (distance) P-C4' energy: -17.749 flat angles C4'-P-C4' energy: -30.534 flat angles P-C4'-P energy: -18.967 tors. eta vs tors. theta energy: -50.796 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -544.347629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.347629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.026070 (E_RNA) where: Base-Base interactions energy: -396.586 where: short stacking energy: -149.992 Base-Backbone interact. energy: -0.001 local terms energy: -148.866533 where: bonds (distance) C4'-P energy: -21.125 bonds (distance) P-C4' energy: -33.691 flat angles C4'-P-C4' energy: -29.747 flat angles P-C4'-P energy: -17.193 tors. eta vs tors. theta energy: -47.110 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.427 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -552.391295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.391295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.546533 (E_RNA) where: Base-Base interactions energy: -420.108 where: short stacking energy: -158.830 Base-Backbone interact. energy: -0.003 local terms energy: -132.436013 where: bonds (distance) C4'-P energy: -24.732 bonds (distance) P-C4' energy: -21.776 flat angles C4'-P-C4' energy: -23.407 flat angles P-C4'-P energy: -14.852 tors. eta vs tors. theta energy: -47.669 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -603.575990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.575990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.767187 (E_RNA) where: Base-Base interactions energy: -435.056 where: short stacking energy: -159.772 Base-Backbone interact. energy: -0.001 local terms energy: -168.710416 where: bonds (distance) C4'-P energy: -29.208 bonds (distance) P-C4' energy: -31.751 flat angles C4'-P-C4' energy: -31.693 flat angles P-C4'-P energy: -26.246 tors. eta vs tors. theta energy: -49.812 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -599.733629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.733629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.061622 (E_RNA) where: Base-Base interactions energy: -427.980 where: short stacking energy: -167.847 Base-Backbone interact. energy: -0.002 local terms energy: -172.134161 where: bonds (distance) C4'-P energy: -32.765 bonds (distance) P-C4' energy: -34.228 flat angles C4'-P-C4' energy: -33.660 flat angles P-C4'-P energy: -23.792 tors. eta vs tors. theta energy: -47.689 Dist. restrs. and SS energy: 0.328 (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: 10 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -605.777296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.777296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.921609 (E_RNA) where: Base-Base interactions energy: -444.984 where: short stacking energy: -173.997 Base-Backbone interact. energy: -0.000 local terms energy: -160.937334 where: bonds (distance) C4'-P energy: -18.214 bonds (distance) P-C4' energy: -32.820 flat angles C4'-P-C4' energy: -34.544 flat angles P-C4'-P energy: -25.862 tors. eta vs tors. theta energy: -49.498 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: 8 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -602.343524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.343524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.440673 (E_RNA) where: Base-Base interactions energy: -431.066 where: short stacking energy: -162.652 Base-Backbone interact. energy: -0.001 local terms energy: -171.704320 where: bonds (distance) C4'-P energy: -31.187 bonds (distance) P-C4' energy: -29.291 flat angles C4'-P-C4' energy: -32.326 flat angles P-C4'-P energy: -26.214 tors. eta vs tors. theta energy: -52.687 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.331 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -580.040479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.040479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.519623 (E_RNA) where: Base-Base interactions energy: -425.188 where: short stacking energy: -166.967 Base-Backbone interact. energy: -0.217 local terms energy: -155.113971 where: bonds (distance) C4'-P energy: -20.040 bonds (distance) P-C4' energy: -29.242 flat angles C4'-P-C4' energy: -28.901 flat angles P-C4'-P energy: -26.523 tors. eta vs tors. theta energy: -50.409 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -581.634136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.634136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.787171 (E_RNA) where: Base-Base interactions energy: -430.059 where: short stacking energy: -166.154 Base-Backbone interact. energy: -0.004 local terms energy: -151.724930 where: bonds (distance) C4'-P energy: -20.477 bonds (distance) P-C4' energy: -28.804 flat angles C4'-P-C4' energy: -30.770 flat angles P-C4'-P energy: -22.012 tors. eta vs tors. theta energy: -49.661 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: 1 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -573.751211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.751211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.079325 (E_RNA) where: Base-Base interactions energy: -421.554 where: short stacking energy: -160.117 Base-Backbone interact. energy: -0.001 local terms energy: -154.998548 where: bonds (distance) C4'-P energy: -27.034 bonds (distance) P-C4' energy: -27.060 flat angles C4'-P-C4' energy: -29.348 flat angles P-C4'-P energy: -23.572 tors. eta vs tors. theta energy: -47.984 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.475 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -551.046231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.046231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.639715 (E_RNA) where: Base-Base interactions energy: -405.719 where: short stacking energy: -159.400 Base-Backbone interact. energy: -0.017 local terms energy: -145.903676 where: bonds (distance) C4'-P energy: -25.615 bonds (distance) P-C4' energy: -26.338 flat angles C4'-P-C4' energy: -24.845 flat angles P-C4'-P energy: -21.644 tors. eta vs tors. theta energy: -47.461 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -556.869491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.869491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.563977 (E_RNA) where: Base-Base interactions energy: -408.297 where: short stacking energy: -163.723 Base-Backbone interact. energy: -0.001 local terms energy: -149.266297 where: bonds (distance) C4'-P energy: -19.864 bonds (distance) P-C4' energy: -26.951 flat angles C4'-P-C4' energy: -28.238 flat angles P-C4'-P energy: -25.091 tors. eta vs tors. theta energy: -49.122 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: 10, replica: 7 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -556.244340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.244340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.616255 (E_RNA) where: Base-Base interactions energy: -420.955 where: short stacking energy: -159.334 Base-Backbone interact. energy: -0.006 local terms energy: -137.320557 where: bonds (distance) C4'-P energy: -19.265 bonds (distance) P-C4' energy: -26.912 flat angles C4'-P-C4' energy: -24.293 flat angles P-C4'-P energy: -17.411 tors. eta vs tors. theta energy: -49.439 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.665 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -612.805776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.805776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.886956 (E_RNA) where: Base-Base interactions energy: -447.167 where: short stacking energy: -171.709 Base-Backbone interact. energy: -0.015 local terms energy: -165.704650 where: bonds (distance) C4'-P energy: -26.521 bonds (distance) P-C4' energy: -30.168 flat angles C4'-P-C4' energy: -32.410 flat angles P-C4'-P energy: -27.240 tors. eta vs tors. theta energy: -49.365 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -612.487008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.487008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.662326 (E_RNA) where: Base-Base interactions energy: -448.561 where: short stacking energy: -176.018 Base-Backbone interact. energy: -0.005 local terms energy: -164.200962 where: bonds (distance) C4'-P energy: -28.364 bonds (distance) P-C4' energy: -29.871 flat angles C4'-P-C4' energy: -31.251 flat angles P-C4'-P energy: -22.372 tors. eta vs tors. theta energy: -52.342 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -597.222699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.222699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.493716 (E_RNA) where: Base-Base interactions energy: -447.910 where: short stacking energy: -172.281 Base-Backbone interact. energy: -0.003 local terms energy: -151.602609 where: bonds (distance) C4'-P energy: -27.262 bonds (distance) P-C4' energy: -23.713 flat angles C4'-P-C4' energy: -29.424 flat angles P-C4'-P energy: -22.028 tors. eta vs tors. theta energy: -49.175 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.022 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -585.353276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.353276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.437197 (E_RNA) where: Base-Base interactions energy: -428.253 where: short stacking energy: -161.351 Base-Backbone interact. energy: -0.240 local terms energy: -156.943995 where: bonds (distance) C4'-P energy: -25.182 bonds (distance) P-C4' energy: -30.415 flat angles C4'-P-C4' energy: -28.506 flat angles P-C4'-P energy: -25.407 tors. eta vs tors. theta energy: -47.435 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -591.414467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.414467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.862698 (E_RNA) where: Base-Base interactions energy: -430.871 where: short stacking energy: -170.632 Base-Backbone interact. energy: -0.001 local terms energy: -160.991227 where: bonds (distance) C4'-P energy: -24.474 bonds (distance) P-C4' energy: -31.165 flat angles C4'-P-C4' energy: -31.622 flat angles P-C4'-P energy: -22.683 tors. eta vs tors. theta energy: -51.046 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -573.311001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.311001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.538109 (E_RNA) where: Base-Base interactions energy: -418.773 where: short stacking energy: -160.940 Base-Backbone interact. energy: -0.003 local terms energy: -154.762415 where: bonds (distance) C4'-P energy: -21.961 bonds (distance) P-C4' energy: -33.388 flat angles C4'-P-C4' energy: -24.605 flat angles P-C4'-P energy: -25.609 tors. eta vs tors. theta energy: -49.199 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -583.073712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.073712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.328869 (E_RNA) where: Base-Base interactions energy: -421.689 where: short stacking energy: -167.104 Base-Backbone interact. energy: -0.002 local terms energy: -161.638304 where: bonds (distance) C4'-P energy: -25.850 bonds (distance) P-C4' energy: -30.234 flat angles C4'-P-C4' energy: -30.055 flat angles P-C4'-P energy: -25.003 tors. eta vs tors. theta energy: -50.496 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: 8, replica: 6 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -548.796403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.796403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.165677 (E_RNA) where: Base-Base interactions energy: -406.021 where: short stacking energy: -151.583 Base-Backbone interact. energy: -0.006 local terms energy: -143.138844 where: bonds (distance) C4'-P energy: -26.988 bonds (distance) P-C4' energy: -23.531 flat angles C4'-P-C4' energy: -22.076 flat angles P-C4'-P energy: -23.948 tors. eta vs tors. theta energy: -46.595 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: 9, replica: 4 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -549.284373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.284373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.567021 (E_RNA) where: Base-Base interactions energy: -405.550 where: short stacking energy: -159.366 Base-Backbone interact. energy: -0.009 local terms energy: -145.007922 where: bonds (distance) C4'-P energy: -28.186 bonds (distance) P-C4' energy: -22.339 flat angles C4'-P-C4' energy: -24.778 flat angles P-C4'-P energy: -21.807 tors. eta vs tors. theta energy: -47.897 Dist. restrs. and SS energy: 1.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -535.906039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.906039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.377913 (E_RNA) where: Base-Base interactions energy: -394.670 where: short stacking energy: -150.521 Base-Backbone interact. energy: -0.005 local terms energy: -142.303980 where: bonds (distance) C4'-P energy: -23.481 bonds (distance) P-C4' energy: -20.217 flat angles C4'-P-C4' energy: -28.248 flat angles P-C4'-P energy: -24.188 tors. eta vs tors. theta energy: -46.170 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.601 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -610.656905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.656905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.868048 (E_RNA) where: Base-Base interactions energy: -434.952 where: short stacking energy: -164.835 Base-Backbone interact. energy: -0.041 local terms energy: -175.875095 where: bonds (distance) C4'-P energy: -30.182 bonds (distance) P-C4' energy: -35.485 flat angles C4'-P-C4' energy: -34.720 flat angles P-C4'-P energy: -23.148 tors. eta vs tors. theta energy: -52.341 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: 8 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -604.705901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.705901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.162831 (E_RNA) where: Base-Base interactions energy: -442.153 where: short stacking energy: -174.406 Base-Backbone interact. energy: 0.215 local terms energy: -163.224954 where: bonds (distance) C4'-P energy: -24.156 bonds (distance) P-C4' energy: -28.019 flat angles C4'-P-C4' energy: -33.459 flat angles P-C4'-P energy: -26.703 tors. eta vs tors. theta energy: -50.887 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -597.973124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.973124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.556703 (E_RNA) where: Base-Base interactions energy: -439.447 where: short stacking energy: -169.576 Base-Backbone interact. energy: -0.001 local terms energy: -159.108844 where: bonds (distance) C4'-P energy: -27.290 bonds (distance) P-C4' energy: -28.778 flat angles C4'-P-C4' energy: -31.100 flat angles P-C4'-P energy: -21.490 tors. eta vs tors. theta energy: -50.451 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -590.064633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.064633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.277781 (E_RNA) where: Base-Base interactions energy: -430.568 where: short stacking energy: -170.391 Base-Backbone interact. energy: -0.001 local terms energy: -159.708237 where: bonds (distance) C4'-P energy: -24.870 bonds (distance) P-C4' energy: -30.397 flat angles C4'-P-C4' energy: -28.801 flat angles P-C4'-P energy: -25.174 tors. eta vs tors. theta energy: -50.466 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: 10 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -571.710693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.710693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.805926 (E_RNA) where: Base-Base interactions energy: -428.102 where: short stacking energy: -161.134 Base-Backbone interact. energy: -0.010 local terms energy: -143.693742 where: bonds (distance) C4'-P energy: -26.201 bonds (distance) P-C4' energy: -26.641 flat angles C4'-P-C4' energy: -26.751 flat angles P-C4'-P energy: -14.044 tors. eta vs tors. theta energy: -50.056 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -576.289902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.289902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.437741 (E_RNA) where: Base-Base interactions energy: -423.429 where: short stacking energy: -163.932 Base-Backbone interact. energy: -0.042 local terms energy: -152.966529 where: bonds (distance) C4'-P energy: -22.553 bonds (distance) P-C4' energy: -30.067 flat angles C4'-P-C4' energy: -28.987 flat angles P-C4'-P energy: -22.206 tors. eta vs tors. theta energy: -49.155 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: 1 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -575.881876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.881876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.255560 (E_RNA) where: Base-Base interactions energy: -423.639 where: short stacking energy: -164.296 Base-Backbone interact. energy: -0.001 local terms energy: -152.616354 where: bonds (distance) C4'-P energy: -21.605 bonds (distance) P-C4' energy: -28.863 flat angles C4'-P-C4' energy: -28.440 flat angles P-C4'-P energy: -26.414 tors. eta vs tors. theta energy: -47.294 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: 4 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -561.995285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.995285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.561385 (E_RNA) where: Base-Base interactions energy: -415.141 where: short stacking energy: -162.228 Base-Backbone interact. energy: -0.000 local terms energy: -147.420394 where: bonds (distance) C4'-P energy: -22.020 bonds (distance) P-C4' energy: -23.605 flat angles C4'-P-C4' energy: -30.977 flat angles P-C4'-P energy: -22.796 tors. eta vs tors. theta energy: -48.022 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: 9, replica: 6 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -554.408667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.408667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.115111 (E_RNA) where: Base-Base interactions energy: -405.906 where: short stacking energy: -159.823 Base-Backbone interact. energy: -0.007 local terms energy: -149.202882 where: bonds (distance) C4'-P energy: -28.204 bonds (distance) P-C4' energy: -28.291 flat angles C4'-P-C4' energy: -29.018 flat angles P-C4'-P energy: -16.566 tors. eta vs tors. theta energy: -47.125 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: 261 Temperature: 1.350000 Total energy: -537.921880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.921880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.156873 (E_RNA) where: Base-Base interactions energy: -395.665 where: short stacking energy: -149.828 Base-Backbone interact. energy: -0.060 local terms energy: -142.432344 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -20.263 flat angles C4'-P-C4' energy: -27.570 flat angles P-C4'-P energy: -21.521 tors. eta vs tors. theta energy: -47.712 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: 1, replica: 8 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -605.311754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.311754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.408591 (E_RNA) where: Base-Base interactions energy: -440.079 where: short stacking energy: -166.384 Base-Backbone interact. energy: -0.006 local terms energy: -165.323949 where: bonds (distance) C4'-P energy: -27.181 bonds (distance) P-C4' energy: -30.196 flat angles C4'-P-C4' energy: -31.693 flat angles P-C4'-P energy: -26.960 tors. eta vs tors. theta energy: -49.295 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -603.740169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.740169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.890208 (E_RNA) where: Base-Base interactions energy: -447.425 where: short stacking energy: -173.931 Base-Backbone interact. energy: -0.238 local terms energy: -156.226937 where: bonds (distance) C4'-P energy: -27.772 bonds (distance) P-C4' energy: -27.147 flat angles C4'-P-C4' energy: -28.809 flat angles P-C4'-P energy: -22.121 tors. eta vs tors. theta energy: -50.378 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -595.311052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.311052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.686187 (E_RNA) where: Base-Base interactions energy: -436.839 where: short stacking energy: -165.450 Base-Backbone interact. energy: -0.001 local terms energy: -158.845933 where: bonds (distance) C4'-P energy: -27.055 bonds (distance) P-C4' energy: -27.189 flat angles C4'-P-C4' energy: -31.912 flat angles P-C4'-P energy: -21.418 tors. eta vs tors. theta energy: -51.272 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -593.880841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.880841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.323253 (E_RNA) where: Base-Base interactions energy: -436.624 where: short stacking energy: -174.639 Base-Backbone interact. energy: -0.001 local terms energy: -158.071577 where: bonds (distance) C4'-P energy: -26.984 bonds (distance) P-C4' energy: -30.605 flat angles C4'-P-C4' energy: -28.522 flat angles P-C4'-P energy: -20.250 tors. eta vs tors. theta energy: -51.710 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.373 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -588.074167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.074167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.241615 (E_RNA) where: Base-Base interactions energy: -436.772 where: short stacking energy: -167.026 Base-Backbone interact. energy: 0.624 local terms energy: -152.093113 where: bonds (distance) C4'-P energy: -23.647 bonds (distance) P-C4' energy: -26.782 flat angles C4'-P-C4' energy: -30.503 flat angles P-C4'-P energy: -22.076 tors. eta vs tors. theta energy: -49.085 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -568.243151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.243151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.544342 (E_RNA) where: Base-Base interactions energy: -424.740 where: short stacking energy: -155.558 Base-Backbone interact. energy: -0.026 local terms energy: -143.778552 where: bonds (distance) C4'-P energy: -25.596 bonds (distance) P-C4' energy: -28.717 flat angles C4'-P-C4' energy: -29.017 flat angles P-C4'-P energy: -12.250 tors. eta vs tors. theta energy: -48.199 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -583.317191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.317191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.552909 (E_RNA) where: Base-Base interactions energy: -425.250 where: short stacking energy: -167.590 Base-Backbone interact. energy: -0.001 local terms energy: -158.301445 where: bonds (distance) C4'-P energy: -27.187 bonds (distance) P-C4' energy: -24.986 flat angles C4'-P-C4' energy: -35.679 flat angles P-C4'-P energy: -21.162 tors. eta vs tors. theta energy: -49.287 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -558.174419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.174419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.739437 (E_RNA) where: Base-Base interactions energy: -404.441 where: short stacking energy: -159.123 Base-Backbone interact. energy: -0.007 local terms energy: -154.290717 where: bonds (distance) C4'-P energy: -26.850 bonds (distance) P-C4' energy: -29.369 flat angles C4'-P-C4' energy: -31.253 flat angles P-C4'-P energy: -20.364 tors. eta vs tors. theta energy: -46.454 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -549.939973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.939973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.240146 (E_RNA) where: Base-Base interactions energy: -402.442 where: short stacking energy: -154.130 Base-Backbone interact. energy: 0.107 local terms energy: -147.904460 where: bonds (distance) C4'-P energy: -26.193 bonds (distance) P-C4' energy: -24.574 flat angles C4'-P-C4' energy: -27.202 flat angles P-C4'-P energy: -20.794 tors. eta vs tors. theta energy: -49.141 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -547.670397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.670397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.528203 (E_RNA) where: Base-Base interactions energy: -413.019 where: short stacking energy: -153.811 Base-Backbone interact. energy: -0.414 local terms energy: -135.390527 where: bonds (distance) C4'-P energy: -19.138 bonds (distance) P-C4' energy: -27.422 flat angles C4'-P-C4' energy: -22.862 flat angles P-C4'-P energy: -19.470 tors. eta vs tors. theta energy: -46.498 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -608.111930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.111930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.338226 (E_RNA) where: Base-Base interactions energy: -437.804 where: short stacking energy: -167.239 Base-Backbone interact. energy: -0.004 local terms energy: -170.530837 where: bonds (distance) C4'-P energy: -28.254 bonds (distance) P-C4' energy: -29.459 flat angles C4'-P-C4' energy: -36.513 flat angles P-C4'-P energy: -25.603 tors. eta vs tors. theta energy: -50.702 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: 3 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -610.755547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.755547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.967832 (E_RNA) where: Base-Base interactions energy: -451.131 where: short stacking energy: -178.407 Base-Backbone interact. energy: -0.041 local terms energy: -159.795500 where: bonds (distance) C4'-P energy: -25.953 bonds (distance) P-C4' energy: -25.213 flat angles C4'-P-C4' energy: -33.606 flat angles P-C4'-P energy: -25.351 tors. eta vs tors. theta energy: -49.672 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -599.746219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.746219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.934239 (E_RNA) where: Base-Base interactions energy: -436.585 where: short stacking energy: -170.821 Base-Backbone interact. energy: -0.001 local terms energy: -163.348996 where: bonds (distance) C4'-P energy: -29.506 bonds (distance) P-C4' energy: -26.415 flat angles C4'-P-C4' energy: -31.517 flat angles P-C4'-P energy: -26.975 tors. eta vs tors. theta energy: -48.936 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: 2 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -592.360251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.360251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.882363 (E_RNA) where: Base-Base interactions energy: -433.783 where: short stacking energy: -171.053 Base-Backbone interact. energy: -0.001 local terms energy: -159.098254 where: bonds (distance) C4'-P energy: -25.650 bonds (distance) P-C4' energy: -29.349 flat angles C4'-P-C4' energy: -29.335 flat angles P-C4'-P energy: -23.380 tors. eta vs tors. theta energy: -51.384 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: 5, replica: 9 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -585.385120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.385120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.539684 (E_RNA) where: Base-Base interactions energy: -435.741 where: short stacking energy: -166.428 Base-Backbone interact. energy: -0.001 local terms energy: -149.798450 where: bonds (distance) C4'-P energy: -24.905 bonds (distance) P-C4' energy: -22.845 flat angles C4'-P-C4' energy: -30.789 flat angles P-C4'-P energy: -23.377 tors. eta vs tors. theta energy: -47.883 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -578.736290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.736290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.940418 (E_RNA) where: Base-Base interactions energy: -432.156 where: short stacking energy: -166.427 Base-Backbone interact. energy: -0.007 local terms energy: -146.777609 where: bonds (distance) C4'-P energy: -29.066 bonds (distance) P-C4' energy: -26.526 flat angles C4'-P-C4' energy: -27.441 flat angles P-C4'-P energy: -14.187 tors. eta vs tors. theta energy: -49.557 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: 7, replica: 1 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -566.692100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.692100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.933558 (E_RNA) where: Base-Base interactions energy: -423.344 where: short stacking energy: -156.667 Base-Backbone interact. energy: -0.279 local terms energy: -143.309771 where: bonds (distance) C4'-P energy: -21.538 bonds (distance) P-C4' energy: -27.120 flat angles C4'-P-C4' energy: -32.416 flat angles P-C4'-P energy: -15.410 tors. eta vs tors. theta energy: -46.826 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: 7 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -552.482901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.482901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.824389 (E_RNA) where: Base-Base interactions energy: -410.858 where: short stacking energy: -156.367 Base-Backbone interact. energy: -0.012 local terms energy: -142.254989 where: bonds (distance) C4'-P energy: -25.233 bonds (distance) P-C4' energy: -25.196 flat angles C4'-P-C4' energy: -25.016 flat angles P-C4'-P energy: -22.095 tors. eta vs tors. theta energy: -44.714 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -557.873119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.873119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.094467 (E_RNA) where: Base-Base interactions energy: -419.863 where: short stacking energy: -166.163 Base-Backbone interact. energy: -0.003 local terms energy: -138.228667 where: bonds (distance) C4'-P energy: -20.554 bonds (distance) P-C4' energy: -24.766 flat angles C4'-P-C4' energy: -28.332 flat angles P-C4'-P energy: -16.615 tors. eta vs tors. theta energy: -47.962 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -547.912449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.912449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.125458 (E_RNA) where: Base-Base interactions energy: -415.724 where: short stacking energy: -153.805 Base-Backbone interact. energy: -0.005 local terms energy: -134.572758 where: bonds (distance) C4'-P energy: -17.642 bonds (distance) P-C4' energy: -21.738 flat angles C4'-P-C4' energy: -31.269 flat angles P-C4'-P energy: -16.289 tors. eta vs tors. theta energy: -47.635 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.176 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -611.929850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.929850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.274121 (E_RNA) where: Base-Base interactions energy: -450.000 where: short stacking energy: -174.890 Base-Backbone interact. energy: -0.004 local terms energy: -162.269553 where: bonds (distance) C4'-P energy: -29.252 bonds (distance) P-C4' energy: -27.161 flat angles C4'-P-C4' energy: -31.246 flat angles P-C4'-P energy: -24.694 tors. eta vs tors. theta energy: -49.916 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -608.938134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.938134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.108872 (E_RNA) where: Base-Base interactions energy: -441.094 where: short stacking energy: -173.485 Base-Backbone interact. energy: -0.163 local terms energy: -167.851602 where: bonds (distance) C4'-P energy: -23.465 bonds (distance) P-C4' energy: -34.921 flat angles C4'-P-C4' energy: -31.628 flat angles P-C4'-P energy: -24.858 tors. eta vs tors. theta energy: -52.979 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -598.809963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.809963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.996861 (E_RNA) where: Base-Base interactions energy: -437.167 where: short stacking energy: -166.529 Base-Backbone interact. energy: -0.015 local terms energy: -161.814114 where: bonds (distance) C4'-P energy: -24.731 bonds (distance) P-C4' energy: -26.631 flat angles C4'-P-C4' energy: -34.280 flat angles P-C4'-P energy: -24.473 tors. eta vs tors. theta energy: -51.699 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: 264 Temperature: 1.050000 Total energy: -597.538364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.538364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.640521 (E_RNA) where: Base-Base interactions energy: -435.230 where: short stacking energy: -165.129 Base-Backbone interact. energy: 0.307 local terms energy: -162.717226 where: bonds (distance) C4'-P energy: -26.641 bonds (distance) P-C4' energy: -27.190 flat angles C4'-P-C4' energy: -34.373 flat angles P-C4'-P energy: -22.392 tors. eta vs tors. theta energy: -52.122 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: 9 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -589.716850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.716850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.846984 (E_RNA) where: Base-Base interactions energy: -432.860 where: short stacking energy: -163.217 Base-Backbone interact. energy: -0.003 local terms energy: -156.984146 where: bonds (distance) C4'-P energy: -30.019 bonds (distance) P-C4' energy: -23.825 flat angles C4'-P-C4' energy: -27.860 flat angles P-C4'-P energy: -23.480 tors. eta vs tors. theta energy: -51.800 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -572.455012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.455012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.694376 (E_RNA) where: Base-Base interactions energy: -421.262 where: short stacking energy: -158.341 Base-Backbone interact. energy: -0.002 local terms energy: -151.430511 where: bonds (distance) C4'-P energy: -23.835 bonds (distance) P-C4' energy: -27.683 flat angles C4'-P-C4' energy: -30.667 flat angles P-C4'-P energy: -20.799 tors. eta vs tors. theta energy: -48.447 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -572.720482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.720482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.917976 (E_RNA) where: Base-Base interactions energy: -425.041 where: short stacking energy: -162.968 Base-Backbone interact. energy: -0.084 local terms energy: -147.792983 where: bonds (distance) C4'-P energy: -27.391 bonds (distance) P-C4' energy: -24.166 flat angles C4'-P-C4' energy: -28.011 flat angles P-C4'-P energy: -20.374 tors. eta vs tors. theta energy: -47.851 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: 8, replica: 1 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -561.564417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.564417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.319702 (E_RNA) where: Base-Base interactions energy: -410.869 where: short stacking energy: -158.657 Base-Backbone interact. energy: -0.588 local terms energy: -150.862060 where: bonds (distance) C4'-P energy: -28.921 bonds (distance) P-C4' energy: -20.497 flat angles C4'-P-C4' energy: -32.028 flat angles P-C4'-P energy: -20.511 tors. eta vs tors. theta energy: -48.905 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: 6 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -555.193891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.193891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.575151 (E_RNA) where: Base-Base interactions energy: -420.419 where: short stacking energy: -162.951 Base-Backbone interact. energy: -0.001 local terms energy: -135.154402 where: bonds (distance) C4'-P energy: -13.679 bonds (distance) P-C4' energy: -27.883 flat angles C4'-P-C4' energy: -25.675 flat angles P-C4'-P energy: -20.676 tors. eta vs tors. theta energy: -47.242 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: 4 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -552.025045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.025045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.551268 (E_RNA) where: Base-Base interactions energy: -404.243 where: short stacking energy: -149.861 Base-Backbone interact. energy: -0.035 local terms energy: -148.273644 where: bonds (distance) C4'-P energy: -28.396 bonds (distance) P-C4' energy: -26.483 flat angles C4'-P-C4' energy: -27.591 flat angles P-C4'-P energy: -17.456 tors. eta vs tors. theta energy: -48.348 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: 1, replica: 3 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -605.948009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.948009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.147007 (E_RNA) where: Base-Base interactions energy: -447.063 where: short stacking energy: -172.521 Base-Backbone interact. energy: -0.044 local terms energy: -159.150463 where: bonds (distance) C4'-P energy: -25.201 bonds (distance) P-C4' energy: -30.432 flat angles C4'-P-C4' energy: -28.981 flat angles P-C4'-P energy: -23.400 tors. eta vs tors. theta energy: -51.137 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -605.079999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.079999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.441451 (E_RNA) where: Base-Base interactions energy: -440.107 where: short stacking energy: -170.506 Base-Backbone interact. energy: -0.243 local terms energy: -165.092153 where: bonds (distance) C4'-P energy: -27.593 bonds (distance) P-C4' energy: -35.105 flat angles C4'-P-C4' energy: -29.095 flat angles P-C4'-P energy: -21.544 tors. eta vs tors. theta energy: -51.754 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: 3, replica: 2 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -591.554831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.554831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.736095 (E_RNA) where: Base-Base interactions energy: -436.211 where: short stacking energy: -165.954 Base-Backbone interact. energy: -0.003 local terms energy: -155.521453 where: bonds (distance) C4'-P energy: -27.800 bonds (distance) P-C4' energy: -26.207 flat angles C4'-P-C4' energy: -32.266 flat angles P-C4'-P energy: -19.234 tors. eta vs tors. theta energy: -50.014 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -595.643196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.643196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.744269 (E_RNA) where: Base-Base interactions energy: -429.993 where: short stacking energy: -163.132 Base-Backbone interact. energy: -0.003 local terms energy: -165.748291 where: bonds (distance) C4'-P energy: -27.502 bonds (distance) P-C4' energy: -33.311 flat angles C4'-P-C4' energy: -28.337 flat angles P-C4'-P energy: -25.690 tors. eta vs tors. theta energy: -50.909 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -582.064878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.064878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.436470 (E_RNA) where: Base-Base interactions energy: -428.604 where: short stacking energy: -163.673 Base-Backbone interact. energy: 0.264 local terms energy: -154.096031 where: bonds (distance) C4'-P energy: -18.870 bonds (distance) P-C4' energy: -28.266 flat angles C4'-P-C4' energy: -32.179 flat angles P-C4'-P energy: -25.922 tors. eta vs tors. theta energy: -48.859 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -567.643794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.643794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.154051 (E_RNA) where: Base-Base interactions energy: -419.205 where: short stacking energy: -154.317 Base-Backbone interact. energy: -0.002 local terms energy: -148.947737 where: bonds (distance) C4'-P energy: -24.869 bonds (distance) P-C4' energy: -21.761 flat angles C4'-P-C4' energy: -33.717 flat angles P-C4'-P energy: -21.000 tors. eta vs tors. theta energy: -47.602 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -568.858497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.858497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.132059 (E_RNA) where: Base-Base interactions energy: -424.748 where: short stacking energy: -159.414 Base-Backbone interact. energy: -0.002 local terms energy: -144.382060 where: bonds (distance) C4'-P energy: -20.505 bonds (distance) P-C4' energy: -19.314 flat angles C4'-P-C4' energy: -30.399 flat angles P-C4'-P energy: -22.969 tors. eta vs tors. theta energy: -51.194 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -576.667961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.667961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.040691 (E_RNA) where: Base-Base interactions energy: -437.080 where: short stacking energy: -166.549 Base-Backbone interact. energy: -0.002 local terms energy: -139.959025 where: bonds (distance) C4'-P energy: -11.733 bonds (distance) P-C4' energy: -17.366 flat angles C4'-P-C4' energy: -33.385 flat angles P-C4'-P energy: -27.685 tors. eta vs tors. theta energy: -49.789 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: 1 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -552.225323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.225323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.761035 (E_RNA) where: Base-Base interactions energy: -416.192 where: short stacking energy: -162.399 Base-Backbone interact. energy: -0.003 local terms energy: -136.566914 where: bonds (distance) C4'-P energy: -22.613 bonds (distance) P-C4' energy: -21.603 flat angles C4'-P-C4' energy: -29.393 flat angles P-C4'-P energy: -17.634 tors. eta vs tors. theta energy: -45.324 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -554.569105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.569105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.054893 (E_RNA) where: Base-Base interactions energy: -410.898 where: short stacking energy: -157.311 Base-Backbone interact. energy: -0.002 local terms energy: -144.154497 where: bonds (distance) C4'-P energy: -21.685 bonds (distance) P-C4' energy: -20.659 flat angles C4'-P-C4' energy: -28.891 flat angles P-C4'-P energy: -26.224 tors. eta vs tors. theta energy: -46.695 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -606.431237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.431237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.529469 (E_RNA) where: Base-Base interactions energy: -440.141 where: short stacking energy: -168.013 Base-Backbone interact. energy: -0.034 local terms energy: -166.354210 where: bonds (distance) C4'-P energy: -30.339 bonds (distance) P-C4' energy: -29.392 flat angles C4'-P-C4' energy: -34.531 flat angles P-C4'-P energy: -22.171 tors. eta vs tors. theta energy: -49.922 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -608.708944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.708944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.861635 (E_RNA) where: Base-Base interactions energy: -445.214 where: short stacking energy: -172.368 Base-Backbone interact. energy: 0.106 local terms energy: -163.754332 where: bonds (distance) C4'-P energy: -25.983 bonds (distance) P-C4' energy: -29.899 flat angles C4'-P-C4' energy: -32.514 flat angles P-C4'-P energy: -23.276 tors. eta vs tors. theta energy: -52.082 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -599.818530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.818530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.023110 (E_RNA) where: Base-Base interactions energy: -439.054 where: short stacking energy: -165.501 Base-Backbone interact. energy: -0.002 local terms energy: -160.967315 where: bonds (distance) C4'-P energy: -24.128 bonds (distance) P-C4' energy: -27.690 flat angles C4'-P-C4' energy: -34.143 flat angles P-C4'-P energy: -24.527 tors. eta vs tors. theta energy: -50.479 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -589.196119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.196119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.817473 (E_RNA) where: Base-Base interactions energy: -433.924 where: short stacking energy: -164.873 Base-Backbone interact. energy: -0.042 local terms energy: -155.850789 where: bonds (distance) C4'-P energy: -22.074 bonds (distance) P-C4' energy: -23.995 flat angles C4'-P-C4' energy: -33.323 flat angles P-C4'-P energy: -24.605 tors. eta vs tors. theta energy: -51.854 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -585.143259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.143259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.529640 (E_RNA) where: Base-Base interactions energy: -445.498 where: short stacking energy: -172.134 Base-Backbone interact. energy: -0.002 local terms energy: -140.029108 where: bonds (distance) C4'-P energy: -17.023 bonds (distance) P-C4' energy: -24.262 flat angles C4'-P-C4' energy: -29.365 flat angles P-C4'-P energy: -20.123 tors. eta vs tors. theta energy: -49.256 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -574.786164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.786164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.002477 (E_RNA) where: Base-Base interactions energy: -431.618 where: short stacking energy: -164.677 Base-Backbone interact. energy: -0.001 local terms energy: -143.382899 where: bonds (distance) C4'-P energy: -28.985 bonds (distance) P-C4' energy: -13.144 flat angles C4'-P-C4' energy: -28.359 flat angles P-C4'-P energy: -24.883 tors. eta vs tors. theta energy: -48.011 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: 266 Temperature: 1.200000 Total energy: -570.630537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.630537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.834427 (E_RNA) where: Base-Base interactions energy: -423.193 where: short stacking energy: -160.859 Base-Backbone interact. energy: -0.043 local terms energy: -147.598402 where: bonds (distance) C4'-P energy: -18.296 bonds (distance) P-C4' energy: -18.107 flat angles C4'-P-C4' energy: -34.921 flat angles P-C4'-P energy: -27.247 tors. eta vs tors. theta energy: -49.027 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: 10 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -559.565669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.565669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.945617 (E_RNA) where: Base-Base interactions energy: -418.296 where: short stacking energy: -162.540 Base-Backbone interact. energy: 1.505 local terms energy: -143.154938 where: bonds (distance) C4'-P energy: -21.511 bonds (distance) P-C4' energy: -21.132 flat angles C4'-P-C4' energy: -31.781 flat angles P-C4'-P energy: -19.510 tors. eta vs tors. theta energy: -49.222 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: 4 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -543.726438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.726438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.113602 (E_RNA) where: Base-Base interactions energy: -403.352 where: short stacking energy: -157.252 Base-Backbone interact. energy: -0.002 local terms energy: -140.759609 where: bonds (distance) C4'-P energy: -22.168 bonds (distance) P-C4' energy: -23.014 flat angles C4'-P-C4' energy: -30.688 flat angles P-C4'-P energy: -18.431 tors. eta vs tors. theta energy: -46.459 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: 10, replica: 1 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -546.081211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.081211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.530754 (E_RNA) where: Base-Base interactions energy: -414.797 where: short stacking energy: -157.922 Base-Backbone interact. energy: -0.002 local terms energy: -131.731727 where: bonds (distance) C4'-P energy: -17.497 bonds (distance) P-C4' energy: -19.403 flat angles C4'-P-C4' energy: -31.163 flat angles P-C4'-P energy: -13.690 tors. eta vs tors. theta energy: -49.978 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -605.964617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.964617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.187878 (E_RNA) where: Base-Base interactions energy: -442.231 where: short stacking energy: -172.303 Base-Backbone interact. energy: -0.042 local terms energy: -163.915530 where: bonds (distance) C4'-P energy: -29.839 bonds (distance) P-C4' energy: -30.679 flat angles C4'-P-C4' energy: -30.037 flat angles P-C4'-P energy: -24.491 tors. eta vs tors. theta energy: -48.869 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: 8 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -606.300587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.300587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.485652 (E_RNA) where: Base-Base interactions energy: -446.829 where: short stacking energy: -172.794 Base-Backbone interact. energy: -0.041 local terms energy: -159.615896 where: bonds (distance) C4'-P energy: -24.178 bonds (distance) P-C4' energy: -30.298 flat angles C4'-P-C4' energy: -33.982 flat angles P-C4'-P energy: -19.312 tors. eta vs tors. theta energy: -51.846 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -604.025259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.025259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.353202 (E_RNA) where: Base-Base interactions energy: -439.546 where: short stacking energy: -171.562 Base-Backbone interact. energy: -0.001 local terms energy: -164.806586 where: bonds (distance) C4'-P energy: -24.718 bonds (distance) P-C4' energy: -30.873 flat angles C4'-P-C4' energy: -35.811 flat angles P-C4'-P energy: -21.894 tors. eta vs tors. theta energy: -51.510 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -591.840576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.840576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.034425 (E_RNA) where: Base-Base interactions energy: -435.581 where: short stacking energy: -166.219 Base-Backbone interact. energy: -0.006 local terms energy: -156.447402 where: bonds (distance) C4'-P energy: -22.960 bonds (distance) P-C4' energy: -27.974 flat angles C4'-P-C4' energy: -32.975 flat angles P-C4'-P energy: -24.624 tors. eta vs tors. theta energy: -47.915 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -577.750957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.750957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.918495 (E_RNA) where: Base-Base interactions energy: -433.854 where: short stacking energy: -165.416 Base-Backbone interact. energy: -0.001 local terms energy: -144.063791 where: bonds (distance) C4'-P energy: -23.670 bonds (distance) P-C4' energy: -18.682 flat angles C4'-P-C4' energy: -27.465 flat angles P-C4'-P energy: -25.491 tors. eta vs tors. theta energy: -48.756 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -577.365990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.365990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.551051 (E_RNA) where: Base-Base interactions energy: -429.456 where: short stacking energy: -169.808 Base-Backbone interact. energy: -0.014 local terms energy: -148.080469 where: bonds (distance) C4'-P energy: -21.382 bonds (distance) P-C4' energy: -27.102 flat angles C4'-P-C4' energy: -29.425 flat angles P-C4'-P energy: -20.432 tors. eta vs tors. theta energy: -49.739 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -574.515888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.515888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.276607 (E_RNA) where: Base-Base interactions energy: -418.803 where: short stacking energy: -156.543 Base-Backbone interact. energy: -0.001 local terms energy: -156.472518 where: bonds (distance) C4'-P energy: -25.387 bonds (distance) P-C4' energy: -28.645 flat angles C4'-P-C4' energy: -30.745 flat angles P-C4'-P energy: -21.765 tors. eta vs tors. theta energy: -49.931 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -549.967948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.967948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.611661 (E_RNA) where: Base-Base interactions energy: -408.684 where: short stacking energy: -157.006 Base-Backbone interact. energy: -0.003 local terms energy: -141.924781 where: bonds (distance) C4'-P energy: -20.224 bonds (distance) P-C4' energy: -21.638 flat angles C4'-P-C4' energy: -30.575 flat angles P-C4'-P energy: -22.852 tors. eta vs tors. theta energy: -46.635 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: 9, replica: 10 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -552.600798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.600798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.085102 (E_RNA) where: Base-Base interactions energy: -408.073 where: short stacking energy: -159.823 Base-Backbone interact. energy: -0.012 local terms energy: -145.000084 where: bonds (distance) C4'-P energy: -19.329 bonds (distance) P-C4' energy: -24.802 flat angles C4'-P-C4' energy: -30.473 flat angles P-C4'-P energy: -23.136 tors. eta vs tors. theta energy: -47.259 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -542.588985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.588985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.481195 (E_RNA) where: Base-Base interactions energy: -408.752 where: short stacking energy: -155.092 Base-Backbone interact. energy: -0.005 local terms energy: -134.724545 where: bonds (distance) C4'-P energy: -27.078 bonds (distance) P-C4' energy: -15.630 flat angles C4'-P-C4' energy: -25.257 flat angles P-C4'-P energy: -16.441 tors. eta vs tors. theta energy: -50.318 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: 1, replica: 8 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -611.666685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.666685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.941293 (E_RNA) where: Base-Base interactions energy: -444.211 where: short stacking energy: -173.934 Base-Backbone interact. energy: -0.000 local terms energy: -167.729756 where: bonds (distance) C4'-P energy: -28.785 bonds (distance) P-C4' energy: -25.842 flat angles C4'-P-C4' energy: -34.123 flat angles P-C4'-P energy: -28.093 tors. eta vs tors. theta energy: -50.887 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -603.537721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.537721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.615488 (E_RNA) where: Base-Base interactions energy: -438.676 where: short stacking energy: -170.894 Base-Backbone interact. energy: -0.000 local terms energy: -164.939428 where: bonds (distance) C4'-P energy: -31.228 bonds (distance) P-C4' energy: -26.566 flat angles C4'-P-C4' energy: -31.093 flat angles P-C4'-P energy: -25.479 tors. eta vs tors. theta energy: -50.574 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -605.690372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.690372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.810612 (E_RNA) where: Base-Base interactions energy: -448.880 where: short stacking energy: -177.301 Base-Backbone interact. energy: -0.044 local terms energy: -156.886421 where: bonds (distance) C4'-P energy: -26.983 bonds (distance) P-C4' energy: -25.848 flat angles C4'-P-C4' energy: -32.454 flat angles P-C4'-P energy: -20.825 tors. eta vs tors. theta energy: -50.776 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -589.614787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.614787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.780487 (E_RNA) where: Base-Base interactions energy: -431.228 where: short stacking energy: -164.884 Base-Backbone interact. energy: -0.001 local terms energy: -158.551810 where: bonds (distance) C4'-P energy: -23.559 bonds (distance) P-C4' energy: -24.446 flat angles C4'-P-C4' energy: -35.184 flat angles P-C4'-P energy: -24.826 tors. eta vs tors. theta energy: -50.537 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: 5 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -587.331749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.331749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.479963 (E_RNA) where: Base-Base interactions energy: -424.770 where: short stacking energy: -166.120 Base-Backbone interact. energy: -0.000 local terms energy: -162.709598 where: bonds (distance) C4'-P energy: -25.296 bonds (distance) P-C4' energy: -29.160 flat angles C4'-P-C4' energy: -32.040 flat angles P-C4'-P energy: -24.786 tors. eta vs tors. theta energy: -51.428 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -570.664277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.664277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.794938 (E_RNA) where: Base-Base interactions energy: -420.536 where: short stacking energy: -165.068 Base-Backbone interact. energy: -0.011 local terms energy: -150.247383 where: bonds (distance) C4'-P energy: -21.619 bonds (distance) P-C4' energy: -25.267 flat angles C4'-P-C4' energy: -34.118 flat angles P-C4'-P energy: -22.125 tors. eta vs tors. theta energy: -47.118 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -562.389629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.389629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.629229 (E_RNA) where: Base-Base interactions energy: -420.700 where: short stacking energy: -162.489 Base-Backbone interact. energy: -0.006 local terms energy: -141.922993 where: bonds (distance) C4'-P energy: -22.844 bonds (distance) P-C4' energy: -22.834 flat angles C4'-P-C4' energy: -28.708 flat angles P-C4'-P energy: -20.756 tors. eta vs tors. theta energy: -46.782 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -556.728471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.728471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.393171 (E_RNA) where: Base-Base interactions energy: -419.432 where: short stacking energy: -161.438 Base-Backbone interact. energy: -0.003 local terms energy: -137.958545 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -17.840 flat angles C4'-P-C4' energy: -24.982 flat angles P-C4'-P energy: -21.590 tors. eta vs tors. theta energy: -50.227 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: 9, replica: 1 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -564.623010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.623010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.312091 (E_RNA) where: Base-Base interactions energy: -418.329 where: short stacking energy: -165.441 Base-Backbone interact. energy: -0.164 local terms energy: -146.818632 where: bonds (distance) C4'-P energy: -21.667 bonds (distance) P-C4' energy: -21.618 flat angles C4'-P-C4' energy: -32.552 flat angles P-C4'-P energy: -23.155 tors. eta vs tors. theta energy: -47.827 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: 10, replica: 10 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -553.584558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.584558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.909914 (E_RNA) where: Base-Base interactions energy: -404.318 where: short stacking energy: -152.632 Base-Backbone interact. energy: -0.182 local terms energy: -149.409548 where: bonds (distance) C4'-P energy: -22.943 bonds (distance) P-C4' energy: -24.597 flat angles C4'-P-C4' energy: -32.095 flat angles P-C4'-P energy: -24.442 tors. eta vs tors. theta energy: -45.333 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: 1, replica: 8 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -612.400366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.400366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.505176 (E_RNA) where: Base-Base interactions energy: -449.616 where: short stacking energy: -173.149 Base-Backbone interact. energy: -0.002 local terms energy: -162.887522 where: bonds (distance) C4'-P energy: -24.580 bonds (distance) P-C4' energy: -31.781 flat angles C4'-P-C4' energy: -30.838 flat angles P-C4'-P energy: -25.688 tors. eta vs tors. theta energy: -50.000 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: 2 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -596.634013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.634013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.817575 (E_RNA) where: Base-Base interactions energy: -440.352 where: short stacking energy: -170.061 Base-Backbone interact. energy: 1.103 local terms energy: -157.569172 where: bonds (distance) C4'-P energy: -25.609 bonds (distance) P-C4' energy: -27.418 flat angles C4'-P-C4' energy: -30.340 flat angles P-C4'-P energy: -25.667 tors. eta vs tors. theta energy: -48.536 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: 3 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -589.693169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.693169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.841966 (E_RNA) where: Base-Base interactions energy: -439.300 where: short stacking energy: -169.999 Base-Backbone interact. energy: -0.001 local terms energy: -150.541337 where: bonds (distance) C4'-P energy: -23.643 bonds (distance) P-C4' energy: -25.159 flat angles C4'-P-C4' energy: -25.271 flat angles P-C4'-P energy: -26.473 tors. eta vs tors. theta energy: -49.996 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -603.414476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.414476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.507788 (E_RNA) where: Base-Base interactions energy: -440.935 where: short stacking energy: -171.552 Base-Backbone interact. energy: -0.330 local terms energy: -162.242458 where: bonds (distance) C4'-P energy: -20.595 bonds (distance) P-C4' energy: -28.197 flat angles C4'-P-C4' energy: -36.712 flat angles P-C4'-P energy: -27.449 tors. eta vs tors. theta energy: -49.290 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: 5, replica: 5 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -584.734169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.734169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.921663 (E_RNA) where: Base-Base interactions energy: -435.981 where: short stacking energy: -168.703 Base-Backbone interact. energy: -0.238 local terms energy: -148.702386 where: bonds (distance) C4'-P energy: -28.144 bonds (distance) P-C4' energy: -20.666 flat angles C4'-P-C4' energy: -28.914 flat angles P-C4'-P energy: -21.794 tors. eta vs tors. theta energy: -49.184 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -576.112982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.112982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.615162 (E_RNA) where: Base-Base interactions energy: -433.364 where: short stacking energy: -168.223 Base-Backbone interact. energy: -0.012 local terms energy: -143.239414 where: bonds (distance) C4'-P energy: -25.389 bonds (distance) P-C4' energy: -23.451 flat angles C4'-P-C4' energy: -26.667 flat angles P-C4'-P energy: -19.104 tors. eta vs tors. theta energy: -48.629 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -566.070580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.070580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.775798 (E_RNA) where: Base-Base interactions energy: -420.457 where: short stacking energy: -160.031 Base-Backbone interact. energy: -0.003 local terms energy: -146.315676 where: bonds (distance) C4'-P energy: -24.140 bonds (distance) P-C4' energy: -25.338 flat angles C4'-P-C4' energy: -27.535 flat angles P-C4'-P energy: -23.841 tors. eta vs tors. theta energy: -45.462 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: 6 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -553.318075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.318075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.661412 (E_RNA) where: Base-Base interactions energy: -404.511 where: short stacking energy: -151.891 Base-Backbone interact. energy: -0.413 local terms energy: -148.737580 where: bonds (distance) C4'-P energy: -26.293 bonds (distance) P-C4' energy: -24.969 flat angles C4'-P-C4' energy: -29.579 flat angles P-C4'-P energy: -21.353 tors. eta vs tors. theta energy: -46.543 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: 9, replica: 1 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -561.539348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.539348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.929505 (E_RNA) where: Base-Base interactions energy: -413.544 where: short stacking energy: -163.000 Base-Backbone interact. energy: -0.012 local terms energy: -148.373050 where: bonds (distance) C4'-P energy: -25.100 bonds (distance) P-C4' energy: -24.861 flat angles C4'-P-C4' energy: -25.906 flat angles P-C4'-P energy: -22.986 tors. eta vs tors. theta energy: -49.520 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -548.709837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.709837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.991733 (E_RNA) where: Base-Base interactions energy: -400.243 where: short stacking energy: -157.578 Base-Backbone interact. energy: -0.001 local terms energy: -148.747336 where: bonds (distance) C4'-P energy: -15.287 bonds (distance) P-C4' energy: -30.094 flat angles C4'-P-C4' energy: -30.398 flat angles P-C4'-P energy: -23.552 tors. eta vs tors. theta energy: -49.417 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -611.970594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.970594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.053726 (E_RNA) where: Base-Base interactions energy: -445.694 where: short stacking energy: -166.396 Base-Backbone interact. energy: -0.042 local terms energy: -166.317558 where: bonds (distance) C4'-P energy: -29.782 bonds (distance) P-C4' energy: -29.185 flat angles C4'-P-C4' energy: -32.466 flat angles P-C4'-P energy: -26.990 tors. eta vs tors. theta energy: -47.894 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -599.889914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.889914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.947292 (E_RNA) where: Base-Base interactions energy: -443.397 where: short stacking energy: -169.591 Base-Backbone interact. energy: -0.002 local terms energy: -156.548350 where: bonds (distance) C4'-P energy: -23.162 bonds (distance) P-C4' energy: -30.471 flat angles C4'-P-C4' energy: -31.659 flat angles P-C4'-P energy: -21.349 tors. eta vs tors. theta energy: -49.908 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -586.474819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.474819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.909428 (E_RNA) where: Base-Base interactions energy: -434.233 where: short stacking energy: -167.218 Base-Backbone interact. energy: -0.002 local terms energy: -152.674608 where: bonds (distance) C4'-P energy: -20.229 bonds (distance) P-C4' energy: -25.875 flat angles C4'-P-C4' energy: -29.210 flat angles P-C4'-P energy: -28.050 tors. eta vs tors. theta energy: -49.311 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: 9 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -596.006890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.006890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.256628 (E_RNA) where: Base-Base interactions energy: -438.271 where: short stacking energy: -171.054 Base-Backbone interact. energy: -0.000 local terms energy: -157.984857 where: bonds (distance) C4'-P energy: -23.719 bonds (distance) P-C4' energy: -31.217 flat angles C4'-P-C4' energy: -33.433 flat angles P-C4'-P energy: -19.465 tors. eta vs tors. theta energy: -50.150 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -588.572742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.572742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.139205 (E_RNA) where: Base-Base interactions energy: -432.489 where: short stacking energy: -169.103 Base-Backbone interact. energy: -0.122 local terms energy: -156.527987 where: bonds (distance) C4'-P energy: -27.195 bonds (distance) P-C4' energy: -24.944 flat angles C4'-P-C4' energy: -35.207 flat angles P-C4'-P energy: -16.909 tors. eta vs tors. theta energy: -52.273 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -571.885232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.885232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.408485 (E_RNA) where: Base-Base interactions energy: -424.985 where: short stacking energy: -163.460 Base-Backbone interact. energy: -0.289 local terms energy: -147.134951 where: bonds (distance) C4'-P energy: -22.452 bonds (distance) P-C4' energy: -27.139 flat angles C4'-P-C4' energy: -29.789 flat angles P-C4'-P energy: -19.735 tors. eta vs tors. theta energy: -48.020 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: 6 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -551.974964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.974964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.637286 (E_RNA) where: Base-Base interactions energy: -410.568 where: short stacking energy: -159.315 Base-Backbone interact. energy: -0.157 local terms energy: -141.912643 where: bonds (distance) C4'-P energy: -22.978 bonds (distance) P-C4' energy: -18.467 flat angles C4'-P-C4' energy: -31.173 flat angles P-C4'-P energy: -23.208 tors. eta vs tors. theta energy: -46.087 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -567.629250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.629250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.944186 (E_RNA) where: Base-Base interactions energy: -418.669 where: short stacking energy: -159.953 Base-Backbone interact. energy: -0.001 local terms energy: -149.274458 where: bonds (distance) C4'-P energy: -28.198 bonds (distance) P-C4' energy: -25.330 flat angles C4'-P-C4' energy: -28.529 flat angles P-C4'-P energy: -18.922 tors. eta vs tors. theta energy: -48.295 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: 9, replica: 1 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -559.879372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.879372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.191014 (E_RNA) where: Base-Base interactions energy: -413.118 where: short stacking energy: -155.969 Base-Backbone interact. energy: -0.001 local terms energy: -147.071893 where: bonds (distance) C4'-P energy: -24.454 bonds (distance) P-C4' energy: -24.839 flat angles C4'-P-C4' energy: -30.227 flat angles P-C4'-P energy: -19.926 tors. eta vs tors. theta energy: -47.626 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -557.266096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.266096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.654048 (E_RNA) where: Base-Base interactions energy: -413.690 where: short stacking energy: -155.281 Base-Backbone interact. energy: -0.008 local terms energy: -143.956058 where: bonds (distance) C4'-P energy: -23.345 bonds (distance) P-C4' energy: -20.656 flat angles C4'-P-C4' energy: -32.467 flat angles P-C4'-P energy: -19.158 tors. eta vs tors. theta energy: -48.329 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -609.230511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.230511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.506449 (E_RNA) where: Base-Base interactions energy: -442.173 where: short stacking energy: -169.547 Base-Backbone interact. energy: -0.007 local terms energy: -167.448266 where: bonds (distance) C4'-P energy: -31.775 bonds (distance) P-C4' energy: -29.671 flat angles C4'-P-C4' energy: -31.119 flat angles P-C4'-P energy: -23.647 tors. eta vs tors. theta energy: -51.236 Dist. restrs. and SS energy: 0.276 (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: 3 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -607.842659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.842659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.941430 (E_RNA) where: Base-Base interactions energy: -448.424 where: short stacking energy: -174.544 Base-Backbone interact. energy: -0.001 local terms energy: -159.515982 where: bonds (distance) C4'-P energy: -26.247 bonds (distance) P-C4' energy: -28.526 flat angles C4'-P-C4' energy: -29.745 flat angles P-C4'-P energy: -25.703 tors. eta vs tors. theta energy: -49.296 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -587.316779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.316779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.552074 (E_RNA) where: Base-Base interactions energy: -425.990 where: short stacking energy: -162.432 Base-Backbone interact. energy: -0.001 local terms energy: -161.561349 where: bonds (distance) C4'-P energy: -29.171 bonds (distance) P-C4' energy: -28.193 flat angles C4'-P-C4' energy: -31.211 flat angles P-C4'-P energy: -22.621 tors. eta vs tors. theta energy: -50.366 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -593.580691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.580691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.869264 (E_RNA) where: Base-Base interactions energy: -428.376 where: short stacking energy: -166.114 Base-Backbone interact. energy: -0.246 local terms energy: -165.247430 where: bonds (distance) C4'-P energy: -30.354 bonds (distance) P-C4' energy: -29.938 flat angles C4'-P-C4' energy: -32.452 flat angles P-C4'-P energy: -23.370 tors. eta vs tors. theta energy: -49.133 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: 5 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -591.021614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.021614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.359276 (E_RNA) where: Base-Base interactions energy: -431.819 where: short stacking energy: -171.222 Base-Backbone interact. energy: -0.172 local terms energy: -159.368151 where: bonds (distance) C4'-P energy: -26.935 bonds (distance) P-C4' energy: -29.481 flat angles C4'-P-C4' energy: -31.155 flat angles P-C4'-P energy: -22.132 tors. eta vs tors. theta energy: -49.665 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: 6, replica: 4 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -579.329465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.329465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.744572 (E_RNA) where: Base-Base interactions energy: -433.512 where: short stacking energy: -170.270 Base-Backbone interact. energy: -0.001 local terms energy: -146.232288 where: bonds (distance) C4'-P energy: -21.387 bonds (distance) P-C4' energy: -22.944 flat angles C4'-P-C4' energy: -28.140 flat angles P-C4'-P energy: -26.506 tors. eta vs tors. theta energy: -47.255 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: 6 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -566.523873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.523873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.754712 (E_RNA) where: Base-Base interactions energy: -416.060 where: short stacking energy: -156.666 Base-Backbone interact. energy: -0.003 local terms energy: -150.691260 where: bonds (distance) C4'-P energy: -26.808 bonds (distance) P-C4' energy: -25.330 flat angles C4'-P-C4' energy: -26.930 flat angles P-C4'-P energy: -23.036 tors. eta vs tors. theta energy: -48.587 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -556.437352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.437352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.757959 (E_RNA) where: Base-Base interactions energy: -415.447 where: short stacking energy: -157.977 Base-Backbone interact. energy: -0.001 local terms energy: -141.309442 where: bonds (distance) C4'-P energy: -23.105 bonds (distance) P-C4' energy: -22.199 flat angles C4'-P-C4' energy: -27.326 flat angles P-C4'-P energy: -19.835 tors. eta vs tors. theta energy: -48.844 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: 9, replica: 1 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -573.041846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.041846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.377087 (E_RNA) where: Base-Base interactions energy: -428.448 where: short stacking energy: -163.753 Base-Backbone interact. energy: -0.003 local terms energy: -144.926601 where: bonds (distance) C4'-P energy: -16.925 bonds (distance) P-C4' energy: -26.472 flat angles C4'-P-C4' energy: -29.526 flat angles P-C4'-P energy: -22.309 tors. eta vs tors. theta energy: -49.694 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: 10 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -558.000881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.000881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.436897 (E_RNA) where: Base-Base interactions energy: -416.296 where: short stacking energy: -158.062 Base-Backbone interact. energy: -0.001 local terms energy: -142.140428 where: bonds (distance) C4'-P energy: -20.617 bonds (distance) P-C4' energy: -24.650 flat angles C4'-P-C4' energy: -28.921 flat angles P-C4'-P energy: -22.940 tors. eta vs tors. theta energy: -45.013 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: 3 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -610.206581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.206581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.412904 (E_RNA) where: Base-Base interactions energy: -441.096 where: short stacking energy: -170.629 Base-Backbone interact. energy: -0.005 local terms energy: -169.312287 where: bonds (distance) C4'-P energy: -30.665 bonds (distance) P-C4' energy: -31.465 flat angles C4'-P-C4' energy: -32.195 flat angles P-C4'-P energy: -24.292 tors. eta vs tors. theta energy: -50.695 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: 8 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -606.430753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.430753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.601704 (E_RNA) where: Base-Base interactions energy: -443.810 where: short stacking energy: -170.753 Base-Backbone interact. energy: -0.001 local terms energy: -162.791457 where: bonds (distance) C4'-P energy: -31.918 bonds (distance) P-C4' energy: -24.980 flat angles C4'-P-C4' energy: -31.476 flat angles P-C4'-P energy: -24.203 tors. eta vs tors. theta energy: -50.214 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -584.315831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.315831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.397212 (E_RNA) where: Base-Base interactions energy: -430.254 where: short stacking energy: -164.445 Base-Backbone interact. energy: -0.004 local terms energy: -154.139950 where: bonds (distance) C4'-P energy: -23.501 bonds (distance) P-C4' energy: -25.820 flat angles C4'-P-C4' energy: -31.537 flat angles P-C4'-P energy: -20.805 tors. eta vs tors. theta energy: -52.477 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: 4, replica: 9 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -590.948794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.948794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.145192 (E_RNA) where: Base-Base interactions energy: -429.426 where: short stacking energy: -169.227 Base-Backbone interact. energy: -0.002 local terms energy: -161.717457 where: bonds (distance) C4'-P energy: -25.952 bonds (distance) P-C4' energy: -30.507 flat angles C4'-P-C4' energy: -33.244 flat angles P-C4'-P energy: -21.746 tors. eta vs tors. theta energy: -50.268 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: 4 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -582.096909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.096909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.798550 (E_RNA) where: Base-Base interactions energy: -428.657 where: short stacking energy: -165.599 Base-Backbone interact. energy: -0.212 local terms energy: -153.929773 where: bonds (distance) C4'-P energy: -24.930 bonds (distance) P-C4' energy: -23.090 flat angles C4'-P-C4' energy: -32.773 flat angles P-C4'-P energy: -23.004 tors. eta vs tors. theta energy: -50.134 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: 5 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -578.650849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.650849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.073942 (E_RNA) where: Base-Base interactions energy: -429.093 where: short stacking energy: -163.126 Base-Backbone interact. energy: -0.001 local terms energy: -149.980107 where: bonds (distance) C4'-P energy: -23.598 bonds (distance) P-C4' energy: -24.168 flat angles C4'-P-C4' energy: -32.541 flat angles P-C4'-P energy: -20.318 tors. eta vs tors. theta energy: -49.355 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: 7 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -571.241025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.241025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.400911 (E_RNA) where: Base-Base interactions energy: -422.664 where: short stacking energy: -164.045 Base-Backbone interact. energy: -0.126 local terms energy: -148.610803 where: bonds (distance) C4'-P energy: -19.247 bonds (distance) P-C4' energy: -23.066 flat angles C4'-P-C4' energy: -33.650 flat angles P-C4'-P energy: -23.319 tors. eta vs tors. theta energy: -49.329 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: 6 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -551.881016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.881016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.160435 (E_RNA) where: Base-Base interactions energy: -399.605 where: short stacking energy: -151.619 Base-Backbone interact. energy: -0.002 local terms energy: -152.553253 where: bonds (distance) C4'-P energy: -25.548 bonds (distance) P-C4' energy: -28.760 flat angles C4'-P-C4' energy: -31.848 flat angles P-C4'-P energy: -21.344 tors. eta vs tors. theta energy: -45.053 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: 9, replica: 10 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -544.740718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.740718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.520992 (E_RNA) where: Base-Base interactions energy: -415.628 where: short stacking energy: -162.070 Base-Backbone interact. energy: -0.578 local terms energy: -129.315867 where: bonds (distance) C4'-P energy: -18.005 bonds (distance) P-C4' energy: -17.658 flat angles C4'-P-C4' energy: -29.276 flat angles P-C4'-P energy: -19.080 tors. eta vs tors. theta energy: -45.297 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: 1 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -547.456514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.456514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.660349 (E_RNA) where: Base-Base interactions energy: -422.336 where: short stacking energy: -157.094 Base-Backbone interact. energy: -0.217 local terms energy: -125.106894 where: bonds (distance) C4'-P energy: -18.397 bonds (distance) P-C4' energy: -21.855 flat angles C4'-P-C4' energy: -24.304 flat angles P-C4'-P energy: -12.880 tors. eta vs tors. theta energy: -47.670 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: 1, replica: 3 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -605.029880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.029880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.400408 (E_RNA) where: Base-Base interactions energy: -443.166 where: short stacking energy: -173.838 Base-Backbone interact. energy: -0.001 local terms energy: -162.233250 where: bonds (distance) C4'-P energy: -27.225 bonds (distance) P-C4' energy: -33.157 flat angles C4'-P-C4' energy: -29.549 flat angles P-C4'-P energy: -23.515 tors. eta vs tors. theta energy: -48.788 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -604.092443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.092443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.447557 (E_RNA) where: Base-Base interactions energy: -440.718 where: short stacking energy: -169.807 Base-Backbone interact. energy: -0.002 local terms energy: -163.728003 where: bonds (distance) C4'-P energy: -25.373 bonds (distance) P-C4' energy: -30.127 flat angles C4'-P-C4' energy: -31.135 flat angles P-C4'-P energy: -26.761 tors. eta vs tors. theta energy: -50.332 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -592.919923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.919923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.130023 (E_RNA) where: Base-Base interactions energy: -439.016 where: short stacking energy: -166.144 Base-Backbone interact. energy: -0.001 local terms energy: -154.113608 where: bonds (distance) C4'-P energy: -26.822 bonds (distance) P-C4' energy: -30.671 flat angles C4'-P-C4' energy: -27.380 flat angles P-C4'-P energy: -22.361 tors. eta vs tors. theta energy: -46.880 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: 4 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -592.087017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.087017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.347771 (E_RNA) where: Base-Base interactions energy: -424.166 where: short stacking energy: -162.442 Base-Backbone interact. energy: -0.004 local terms energy: -168.178012 where: bonds (distance) C4'-P energy: -26.439 bonds (distance) P-C4' energy: -28.392 flat angles C4'-P-C4' energy: -33.907 flat angles P-C4'-P energy: -27.729 tors. eta vs tors. theta energy: -51.712 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -590.973671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.973671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.246208 (E_RNA) where: Base-Base interactions energy: -434.776 where: short stacking energy: -168.430 Base-Backbone interact. energy: 0.920 local terms energy: -157.389811 where: bonds (distance) C4'-P energy: -26.137 bonds (distance) P-C4' energy: -26.382 flat angles C4'-P-C4' energy: -31.840 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -50.936 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -581.130251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.130251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.445365 (E_RNA) where: Base-Base interactions energy: -428.752 where: short stacking energy: -164.677 Base-Backbone interact. energy: -0.242 local terms energy: -152.450649 where: bonds (distance) C4'-P energy: -20.067 bonds (distance) P-C4' energy: -27.402 flat angles C4'-P-C4' energy: -28.618 flat angles P-C4'-P energy: -26.145 tors. eta vs tors. theta energy: -50.217 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: 5 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -571.540702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.540702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.730781 (E_RNA) where: Base-Base interactions energy: -416.274 where: short stacking energy: -164.560 Base-Backbone interact. energy: -0.330 local terms energy: -156.126380 where: bonds (distance) C4'-P energy: -26.752 bonds (distance) P-C4' energy: -25.339 flat angles C4'-P-C4' energy: -33.431 flat angles P-C4'-P energy: -21.018 tors. eta vs tors. theta energy: -49.586 Dist. restrs. and SS energy: 1.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -576.213324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.213324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.575419 (E_RNA) where: Base-Base interactions energy: -426.327 where: short stacking energy: -165.493 Base-Backbone interact. energy: -0.001 local terms energy: -150.247784 where: bonds (distance) C4'-P energy: -24.382 bonds (distance) P-C4' energy: -21.479 flat angles C4'-P-C4' energy: -31.258 flat angles P-C4'-P energy: -21.898 tors. eta vs tors. theta energy: -51.231 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: 6 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -553.669408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.669408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.885024 (E_RNA) where: Base-Base interactions energy: -417.594 where: short stacking energy: -159.400 Base-Backbone interact. energy: -0.248 local terms energy: -136.042995 where: bonds (distance) C4'-P energy: -17.570 bonds (distance) P-C4' energy: -21.645 flat angles C4'-P-C4' energy: -27.317 flat angles P-C4'-P energy: -22.149 tors. eta vs tors. theta energy: -47.362 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -554.897053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.897053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.318671 (E_RNA) where: Base-Base interactions energy: -408.504 where: short stacking energy: -157.067 Base-Backbone interact. energy: -0.002 local terms energy: -146.812014 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -27.307 flat angles C4'-P-C4' energy: -27.801 flat angles P-C4'-P energy: -19.920 tors. eta vs tors. theta energy: -47.458 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: 8 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -611.646010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.646010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.889741 (E_RNA) where: Base-Base interactions energy: -441.015 where: short stacking energy: -171.775 Base-Backbone interact. energy: -0.000 local terms energy: -170.874303 where: bonds (distance) C4'-P energy: -30.669 bonds (distance) P-C4' energy: -31.430 flat angles C4'-P-C4' energy: -31.375 flat angles P-C4'-P energy: -25.833 tors. eta vs tors. theta energy: -51.567 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: 274 Temperature: 0.950000 Total energy: -595.587607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.587607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.686306 (E_RNA) where: Base-Base interactions energy: -442.391 where: short stacking energy: -169.497 Base-Backbone interact. energy: -0.008 local terms energy: -153.286885 where: bonds (distance) C4'-P energy: -28.608 bonds (distance) P-C4' energy: -24.463 flat angles C4'-P-C4' energy: -29.601 flat angles P-C4'-P energy: -19.744 tors. eta vs tors. theta energy: -50.871 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -597.264445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.264445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.565082 (E_RNA) where: Base-Base interactions energy: -446.511 where: short stacking energy: -170.159 Base-Backbone interact. energy: -0.006 local terms energy: -151.047672 where: bonds (distance) C4'-P energy: -15.408 bonds (distance) P-C4' energy: -30.563 flat angles C4'-P-C4' energy: -28.901 flat angles P-C4'-P energy: -25.120 tors. eta vs tors. theta energy: -51.056 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: 2 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -585.587865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.587865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.643327 (E_RNA) where: Base-Base interactions energy: -426.857 where: short stacking energy: -161.783 Base-Backbone interact. energy: -0.000 local terms energy: -158.786368 where: bonds (distance) C4'-P energy: -29.533 bonds (distance) P-C4' energy: -26.316 flat angles C4'-P-C4' energy: -31.563 flat angles P-C4'-P energy: -22.895 tors. eta vs tors. theta energy: -48.480 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: 5, replica: 7 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -582.074650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.074650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.482585 (E_RNA) where: Base-Base interactions energy: -426.522 where: short stacking energy: -167.485 Base-Backbone interact. energy: -0.003 local terms energy: -155.956893 where: bonds (distance) C4'-P energy: -25.056 bonds (distance) P-C4' energy: -25.715 flat angles C4'-P-C4' energy: -28.150 flat angles P-C4'-P energy: -27.066 tors. eta vs tors. theta energy: -49.970 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: 274 Temperature: 1.150000 Total energy: -588.214143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.214143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.448464 (E_RNA) where: Base-Base interactions energy: -435.537 where: short stacking energy: -169.951 Base-Backbone interact. energy: -0.011 local terms energy: -152.899828 where: bonds (distance) C4'-P energy: -28.238 bonds (distance) P-C4' energy: -23.341 flat angles C4'-P-C4' energy: -30.417 flat angles P-C4'-P energy: -23.030 tors. eta vs tors. theta energy: -47.874 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -571.821462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.821462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.922746 (E_RNA) where: Base-Base interactions energy: -417.843 where: short stacking energy: -160.360 Base-Backbone interact. energy: -0.125 local terms energy: -153.954689 where: bonds (distance) C4'-P energy: -23.139 bonds (distance) P-C4' energy: -25.161 flat angles C4'-P-C4' energy: -30.375 flat angles P-C4'-P energy: -25.496 tors. eta vs tors. theta energy: -49.784 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: 8, replica: 5 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -559.370374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.370374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.515524 (E_RNA) where: Base-Base interactions energy: -415.893 where: short stacking energy: -156.481 Base-Backbone interact. energy: -0.239 local terms energy: -143.384076 where: bonds (distance) C4'-P energy: -20.015 bonds (distance) P-C4' energy: -20.314 flat angles C4'-P-C4' energy: -32.126 flat angles P-C4'-P energy: -21.226 tors. eta vs tors. theta energy: -49.702 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -557.523660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.523660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.903585 (E_RNA) where: Base-Base interactions energy: -414.059 where: short stacking energy: -154.406 Base-Backbone interact. energy: 0.436 local terms energy: -144.280753 where: bonds (distance) C4'-P energy: -27.775 bonds (distance) P-C4' energy: -19.115 flat angles C4'-P-C4' energy: -30.264 flat angles P-C4'-P energy: -18.647 tors. eta vs tors. theta energy: -48.480 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -533.568164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.568164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.022752 (E_RNA) where: Base-Base interactions energy: -399.192 where: short stacking energy: -146.402 Base-Backbone interact. energy: -0.033 local terms energy: -134.797783 where: bonds (distance) C4'-P energy: -24.558 bonds (distance) P-C4' energy: -20.230 flat angles C4'-P-C4' energy: -25.798 flat angles P-C4'-P energy: -15.459 tors. eta vs tors. theta energy: -48.752 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: 1, replica: 8 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -615.311169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.311169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.776392 (E_RNA) where: Base-Base interactions energy: -450.493 where: short stacking energy: -177.450 Base-Backbone interact. energy: -0.001 local terms energy: -165.282877 where: bonds (distance) C4'-P energy: -31.098 bonds (distance) P-C4' energy: -24.450 flat angles C4'-P-C4' energy: -33.949 flat angles P-C4'-P energy: -24.593 tors. eta vs tors. theta energy: -51.193 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: 2, replica: 3 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -603.878401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.878401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.116960 (E_RNA) where: Base-Base interactions energy: -446.696 where: short stacking energy: -170.912 Base-Backbone interact. energy: -0.011 local terms energy: -157.409713 where: bonds (distance) C4'-P energy: -22.576 bonds (distance) P-C4' energy: -26.529 flat angles C4'-P-C4' energy: -32.954 flat angles P-C4'-P energy: -24.889 tors. eta vs tors. theta energy: -50.462 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: 275 Temperature: 1.000000 Total energy: -600.761888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.761888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.928225 (E_RNA) where: Base-Base interactions energy: -436.949 where: short stacking energy: -170.469 Base-Backbone interact. energy: -0.023 local terms energy: -163.956311 where: bonds (distance) C4'-P energy: -24.058 bonds (distance) P-C4' energy: -33.010 flat angles C4'-P-C4' energy: -33.026 flat angles P-C4'-P energy: -23.837 tors. eta vs tors. theta energy: -50.025 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -588.819475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.819475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.429536 (E_RNA) where: Base-Base interactions energy: -426.829 where: short stacking energy: -169.039 Base-Backbone interact. energy: -0.003 local terms energy: -162.596645 where: bonds (distance) C4'-P energy: -26.074 bonds (distance) P-C4' energy: -31.750 flat angles C4'-P-C4' energy: -31.138 flat angles P-C4'-P energy: -23.061 tors. eta vs tors. theta energy: -50.575 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -583.801010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.801010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.240996 (E_RNA) where: Base-Base interactions energy: -424.797 where: short stacking energy: -163.594 Base-Backbone interact. energy: -0.019 local terms energy: -159.424666 where: bonds (distance) C4'-P energy: -21.781 bonds (distance) P-C4' energy: -29.435 flat angles C4'-P-C4' energy: -32.402 flat angles P-C4'-P energy: -25.887 tors. eta vs tors. theta energy: -49.919 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -573.268592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.268592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.480583 (E_RNA) where: Base-Base interactions energy: -431.530 where: short stacking energy: -164.037 Base-Backbone interact. energy: -0.123 local terms energy: -141.827976 where: bonds (distance) C4'-P energy: -16.517 bonds (distance) P-C4' energy: -23.827 flat angles C4'-P-C4' energy: -31.721 flat angles P-C4'-P energy: -21.279 tors. eta vs tors. theta energy: -48.486 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -578.013134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.013134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.301707 (E_RNA) where: Base-Base interactions energy: -425.541 where: short stacking energy: -169.304 Base-Backbone interact. energy: -0.004 local terms energy: -152.756338 where: bonds (distance) C4'-P energy: -17.503 bonds (distance) P-C4' energy: -28.190 flat angles C4'-P-C4' energy: -35.164 flat angles P-C4'-P energy: -22.932 tors. eta vs tors. theta energy: -48.967 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -563.497109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.497109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.925892 (E_RNA) where: Base-Base interactions energy: -423.606 where: short stacking energy: -160.355 Base-Backbone interact. energy: -0.282 local terms energy: -141.687246 where: bonds (distance) C4'-P energy: -17.961 bonds (distance) P-C4' energy: -26.634 flat angles C4'-P-C4' energy: -29.657 flat angles P-C4'-P energy: -18.054 tors. eta vs tors. theta energy: -49.381 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.649 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -560.755055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.755055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.988317 (E_RNA) where: Base-Base interactions energy: -414.982 where: short stacking energy: -162.436 Base-Backbone interact. energy: -0.042 local terms energy: -145.964076 where: bonds (distance) C4'-P energy: -25.656 bonds (distance) P-C4' energy: -17.258 flat angles C4'-P-C4' energy: -28.813 flat angles P-C4'-P energy: -25.950 tors. eta vs tors. theta energy: -48.287 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -531.402983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.402983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.919663 (E_RNA) where: Base-Base interactions energy: -397.485 where: short stacking energy: -151.291 Base-Backbone interact. energy: 0.071 local terms energy: -134.505480 where: bonds (distance) C4'-P energy: -18.017 bonds (distance) P-C4' energy: -23.601 flat angles C4'-P-C4' energy: -28.741 flat angles P-C4'-P energy: -16.133 tors. eta vs tors. theta energy: -48.013 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -609.765627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.765627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.855087 (E_RNA) where: Base-Base interactions energy: -444.839 where: short stacking energy: -170.760 Base-Backbone interact. energy: -0.002 local terms energy: -165.014784 where: bonds (distance) C4'-P energy: -28.886 bonds (distance) P-C4' energy: -27.236 flat angles C4'-P-C4' energy: -31.696 flat angles P-C4'-P energy: -25.138 tors. eta vs tors. theta energy: -52.059 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: 3 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -601.539513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.539513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.742974 (E_RNA) where: Base-Base interactions energy: -441.371 where: short stacking energy: -168.555 Base-Backbone interact. energy: -0.000 local terms energy: -160.371968 where: bonds (distance) C4'-P energy: -25.660 bonds (distance) P-C4' energy: -22.164 flat angles C4'-P-C4' energy: -34.609 flat angles P-C4'-P energy: -26.713 tors. eta vs tors. theta energy: -51.225 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -610.878442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.878442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.330214 (E_RNA) where: Base-Base interactions energy: -445.724 where: short stacking energy: -168.463 Base-Backbone interact. energy: -0.000 local terms energy: -165.606252 where: bonds (distance) C4'-P energy: -26.967 bonds (distance) P-C4' energy: -29.562 flat angles C4'-P-C4' energy: -32.530 flat angles P-C4'-P energy: -26.591 tors. eta vs tors. theta energy: -49.957 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -587.945362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.945362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.109674 (E_RNA) where: Base-Base interactions energy: -436.647 where: short stacking energy: -163.875 Base-Backbone interact. energy: -0.001 local terms energy: -151.461461 where: bonds (distance) C4'-P energy: -22.413 bonds (distance) P-C4' energy: -27.248 flat angles C4'-P-C4' energy: -28.704 flat angles P-C4'-P energy: -24.839 tors. eta vs tors. theta energy: -48.258 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -578.772228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.772228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.996775 (E_RNA) where: Base-Base interactions energy: -426.567 where: short stacking energy: -165.736 Base-Backbone interact. energy: 0.051 local terms energy: -152.480647 where: bonds (distance) C4'-P energy: -25.338 bonds (distance) P-C4' energy: -29.422 flat angles C4'-P-C4' energy: -27.187 flat angles P-C4'-P energy: -22.224 tors. eta vs tors. theta energy: -48.310 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: 7 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -573.932074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.932074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.173908 (E_RNA) where: Base-Base interactions energy: -433.623 where: short stacking energy: -166.437 Base-Backbone interact. energy: -0.376 local terms energy: -140.175691 where: bonds (distance) C4'-P energy: -20.397 bonds (distance) P-C4' energy: -24.216 flat angles C4'-P-C4' energy: -27.148 flat angles P-C4'-P energy: -20.874 tors. eta vs tors. theta energy: -47.539 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -559.252313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.252313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.512501 (E_RNA) where: Base-Base interactions energy: -414.889 where: short stacking energy: -161.887 Base-Backbone interact. energy: 0.625 local terms energy: -145.249319 where: bonds (distance) C4'-P energy: -18.111 bonds (distance) P-C4' energy: -24.914 flat angles C4'-P-C4' energy: -31.977 flat angles P-C4'-P energy: -19.502 tors. eta vs tors. theta energy: -50.745 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -565.801567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.801567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.286204 (E_RNA) where: Base-Base interactions energy: -417.301 where: short stacking energy: -162.381 Base-Backbone interact. energy: -0.040 local terms energy: -148.945272 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -23.375 flat angles C4'-P-C4' energy: -30.551 flat angles P-C4'-P energy: -23.780 tors. eta vs tors. theta energy: -46.951 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -540.438268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.438268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.715953 (E_RNA) where: Base-Base interactions energy: -398.115 where: short stacking energy: -149.851 Base-Backbone interact. energy: -0.004 local terms energy: -142.596403 where: bonds (distance) C4'-P energy: -23.242 bonds (distance) P-C4' energy: -21.713 flat angles C4'-P-C4' energy: -29.149 flat angles P-C4'-P energy: -21.488 tors. eta vs tors. theta energy: -47.004 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -533.034860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.034860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.360832 (E_RNA) where: Base-Base interactions energy: -406.836 where: short stacking energy: -154.017 Base-Backbone interact. energy: -0.384 local terms energy: -126.140898 where: bonds (distance) C4'-P energy: -18.155 bonds (distance) P-C4' energy: -23.178 flat angles C4'-P-C4' energy: -22.408 flat angles P-C4'-P energy: -19.174 tors. eta vs tors. theta energy: -43.227 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: 1, replica: 8 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -609.714714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.714714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.880826 (E_RNA) where: Base-Base interactions energy: -441.345 where: short stacking energy: -172.274 Base-Backbone interact. energy: -0.001 local terms energy: -168.534825 where: bonds (distance) C4'-P energy: -29.204 bonds (distance) P-C4' energy: -29.702 flat angles C4'-P-C4' energy: -33.174 flat angles P-C4'-P energy: -24.716 tors. eta vs tors. theta energy: -51.740 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: 277 Temperature: 0.950000 Total energy: -608.650172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.650172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.912764 (E_RNA) where: Base-Base interactions energy: -443.823 where: short stacking energy: -176.344 Base-Backbone interact. energy: -0.122 local terms energy: -164.967915 where: bonds (distance) C4'-P energy: -26.711 bonds (distance) P-C4' energy: -28.921 flat angles C4'-P-C4' energy: -32.425 flat angles P-C4'-P energy: -26.717 tors. eta vs tors. theta energy: -50.194 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: 3 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -599.277125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.277125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.881692 (E_RNA) where: Base-Base interactions energy: -435.651 where: short stacking energy: -166.976 Base-Backbone interact. energy: -0.017 local terms energy: -164.213593 where: bonds (distance) C4'-P energy: -25.722 bonds (distance) P-C4' energy: -33.636 flat angles C4'-P-C4' energy: -28.866 flat angles P-C4'-P energy: -26.652 tors. eta vs tors. theta energy: -49.339 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -591.349052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.349052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.634842 (E_RNA) where: Base-Base interactions energy: -432.930 where: short stacking energy: -165.550 Base-Backbone interact. energy: -0.157 local terms energy: -158.547820 where: bonds (distance) C4'-P energy: -22.410 bonds (distance) P-C4' energy: -30.707 flat angles C4'-P-C4' energy: -32.626 flat angles P-C4'-P energy: -25.074 tors. eta vs tors. theta energy: -47.732 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: 2 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -584.488042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.488042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.920656 (E_RNA) where: Base-Base interactions energy: -421.942 where: short stacking energy: -162.873 Base-Backbone interact. energy: -0.000 local terms energy: -162.978669 where: bonds (distance) C4'-P energy: -26.484 bonds (distance) P-C4' energy: -28.054 flat angles C4'-P-C4' energy: -33.076 flat angles P-C4'-P energy: -28.181 tors. eta vs tors. theta energy: -47.184 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -574.904240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.904240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.949602 (E_RNA) where: Base-Base interactions energy: -423.981 where: short stacking energy: -165.525 Base-Backbone interact. energy: -0.006 local terms energy: -151.221548 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -26.267 flat angles C4'-P-C4' energy: -30.021 flat angles P-C4'-P energy: -21.381 tors. eta vs tors. theta energy: -48.204 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -570.305195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.305195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.735525 (E_RNA) where: Base-Base interactions energy: -406.313 where: short stacking energy: -162.301 Base-Backbone interact. energy: -0.003 local terms energy: -164.420204 where: bonds (distance) C4'-P energy: -27.941 bonds (distance) P-C4' energy: -34.511 flat angles C4'-P-C4' energy: -30.606 flat angles P-C4'-P energy: -22.987 tors. eta vs tors. theta energy: -48.375 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: 8, replica: 5 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -559.170415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.170415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.933579 (E_RNA) where: Base-Base interactions energy: -408.337 where: short stacking energy: -154.039 Base-Backbone interact. energy: -0.001 local terms energy: -151.595845 where: bonds (distance) C4'-P energy: -20.659 bonds (distance) P-C4' energy: -26.198 flat angles C4'-P-C4' energy: -30.972 flat angles P-C4'-P energy: -23.730 tors. eta vs tors. theta energy: -50.037 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -530.925808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.925808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.265316 (E_RNA) where: Base-Base interactions energy: -398.860 where: short stacking energy: -153.349 Base-Backbone interact. energy: -0.016 local terms energy: -133.298640 where: bonds (distance) C4'-P energy: -16.557 bonds (distance) P-C4' energy: -17.016 flat angles C4'-P-C4' energy: -32.426 flat angles P-C4'-P energy: -21.236 tors. eta vs tors. theta energy: -46.064 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.910 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -529.511896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.511896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.578410 (E_RNA) where: Base-Base interactions energy: -405.880 where: short stacking energy: -152.131 Base-Backbone interact. energy: -0.010 local terms energy: -124.688818 where: bonds (distance) C4'-P energy: -18.511 bonds (distance) P-C4' energy: -18.327 flat angles C4'-P-C4' energy: -25.539 flat angles P-C4'-P energy: -17.198 tors. eta vs tors. theta energy: -45.114 Dist. restrs. and SS energy: 1.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -618.143525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.143525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.478871 (E_RNA) where: Base-Base interactions energy: -443.662 where: short stacking energy: -172.482 Base-Backbone interact. energy: -0.000 local terms energy: -174.816592 where: bonds (distance) C4'-P energy: -31.633 bonds (distance) P-C4' energy: -31.235 flat angles C4'-P-C4' energy: -33.945 flat angles P-C4'-P energy: -27.720 tors. eta vs tors. theta energy: -50.284 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -601.993233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.993233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.387281 (E_RNA) where: Base-Base interactions energy: -437.507 where: short stacking energy: -170.278 Base-Backbone interact. energy: -0.001 local terms energy: -164.878795 where: bonds (distance) C4'-P energy: -28.231 bonds (distance) P-C4' energy: -29.488 flat angles C4'-P-C4' energy: -32.461 flat angles P-C4'-P energy: -24.950 tors. eta vs tors. theta energy: -49.749 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -597.465707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.465707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.939085 (E_RNA) where: Base-Base interactions energy: -438.910 where: short stacking energy: -168.224 Base-Backbone interact. energy: -0.000 local terms energy: -159.029044 where: bonds (distance) C4'-P energy: -27.190 bonds (distance) P-C4' energy: -26.128 flat angles C4'-P-C4' energy: -31.610 flat angles P-C4'-P energy: -23.242 tors. eta vs tors. theta energy: -50.859 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: 3 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -590.218724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.218724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.474636 (E_RNA) where: Base-Base interactions energy: -433.291 where: short stacking energy: -170.150 Base-Backbone interact. energy: -0.001 local terms energy: -157.182862 where: bonds (distance) C4'-P energy: -26.232 bonds (distance) P-C4' energy: -26.341 flat angles C4'-P-C4' energy: -30.532 flat angles P-C4'-P energy: -24.594 tors. eta vs tors. theta energy: -49.482 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -589.484491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.484491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.499513 (E_RNA) where: Base-Base interactions energy: -429.194 where: short stacking energy: -167.692 Base-Backbone interact. energy: -0.004 local terms energy: -160.301123 where: bonds (distance) C4'-P energy: -31.000 bonds (distance) P-C4' energy: -27.938 flat angles C4'-P-C4' energy: -33.029 flat angles P-C4'-P energy: -19.764 tors. eta vs tors. theta energy: -48.570 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -571.447060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.447060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.752605 (E_RNA) where: Base-Base interactions energy: -422.000 where: short stacking energy: -168.029 Base-Backbone interact. energy: -0.000 local terms energy: -149.752565 where: bonds (distance) C4'-P energy: -14.292 bonds (distance) P-C4' energy: -25.868 flat angles C4'-P-C4' energy: -33.216 flat angles P-C4'-P energy: -25.452 tors. eta vs tors. theta energy: -50.924 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -580.831507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.831507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.299120 (E_RNA) where: Base-Base interactions energy: -420.396 where: short stacking energy: -156.535 Base-Backbone interact. energy: -0.002 local terms energy: -160.901110 where: bonds (distance) C4'-P energy: -25.356 bonds (distance) P-C4' energy: -28.576 flat angles C4'-P-C4' energy: -34.243 flat angles P-C4'-P energy: -22.616 tors. eta vs tors. theta energy: -50.110 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -567.951941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.951941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.055654 (E_RNA) where: Base-Base interactions energy: -410.018 where: short stacking energy: -158.250 Base-Backbone interact. energy: -0.001 local terms energy: -159.036296 where: bonds (distance) C4'-P energy: -24.155 bonds (distance) P-C4' energy: -27.878 flat angles C4'-P-C4' energy: -33.264 flat angles P-C4'-P energy: -24.881 tors. eta vs tors. theta energy: -48.858 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: 9, replica: 6 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -557.060852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.060852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.269602 (E_RNA) where: Base-Base interactions energy: -417.551 where: short stacking energy: -157.949 Base-Backbone interact. energy: -0.624 local terms energy: -139.097281 where: bonds (distance) C4'-P energy: -19.334 bonds (distance) P-C4' energy: -24.778 flat angles C4'-P-C4' energy: -28.683 flat angles P-C4'-P energy: -17.408 tors. eta vs tors. theta energy: -48.895 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -545.367523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.367523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.554037 (E_RNA) where: Base-Base interactions energy: -406.344 where: short stacking energy: -150.005 Base-Backbone interact. energy: 1.746 local terms energy: -141.634717 where: bonds (distance) C4'-P energy: -21.249 bonds (distance) P-C4' energy: -19.200 flat angles C4'-P-C4' energy: -34.380 flat angles P-C4'-P energy: -18.711 tors. eta vs tors. theta energy: -48.094 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.679 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -608.685170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.685170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.864172 (E_RNA) where: Base-Base interactions energy: -442.746 where: short stacking energy: -169.157 Base-Backbone interact. energy: -0.001 local terms energy: -166.117497 where: bonds (distance) C4'-P energy: -28.671 bonds (distance) P-C4' energy: -31.621 flat angles C4'-P-C4' energy: -30.533 flat angles P-C4'-P energy: -25.049 tors. eta vs tors. theta energy: -50.243 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -595.931558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.931558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.076927 (E_RNA) where: Base-Base interactions energy: -431.995 where: short stacking energy: -164.777 Base-Backbone interact. energy: -0.016 local terms energy: -164.065419 where: bonds (distance) C4'-P energy: -32.006 bonds (distance) P-C4' energy: -31.193 flat angles C4'-P-C4' energy: -31.634 flat angles P-C4'-P energy: -21.036 tors. eta vs tors. theta energy: -48.197 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -593.430535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.430535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.653259 (E_RNA) where: Base-Base interactions energy: -431.588 where: short stacking energy: -165.547 Base-Backbone interact. energy: -0.001 local terms energy: -162.064764 where: bonds (distance) C4'-P energy: -21.445 bonds (distance) P-C4' energy: -29.364 flat angles C4'-P-C4' energy: -32.860 flat angles P-C4'-P energy: -29.242 tors. eta vs tors. theta energy: -49.154 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: 279 Temperature: 1.050000 Total energy: -590.085813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.085813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.098070 (E_RNA) where: Base-Base interactions energy: -424.221 where: short stacking energy: -163.263 Base-Backbone interact. energy: -0.042 local terms energy: -166.834727 where: bonds (distance) C4'-P energy: -34.150 bonds (distance) P-C4' energy: -28.252 flat angles C4'-P-C4' energy: -35.316 flat angles P-C4'-P energy: -18.630 tors. eta vs tors. theta energy: -50.486 Dist. restrs. and SS energy: 1.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -577.280879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.280879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.346227 (E_RNA) where: Base-Base interactions energy: -421.832 where: short stacking energy: -161.153 Base-Backbone interact. energy: -0.125 local terms energy: -156.083592 where: bonds (distance) C4'-P energy: -29.623 bonds (distance) P-C4' energy: -23.594 flat angles C4'-P-C4' energy: -32.776 flat angles P-C4'-P energy: -21.452 tors. eta vs tors. theta energy: -48.638 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.694 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -577.382073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.382073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.765618 (E_RNA) where: Base-Base interactions energy: -427.708 where: short stacking energy: -166.099 Base-Backbone interact. energy: -0.002 local terms energy: -150.056238 where: bonds (distance) C4'-P energy: -23.916 bonds (distance) P-C4' energy: -20.456 flat angles C4'-P-C4' energy: -30.951 flat angles P-C4'-P energy: -25.363 tors. eta vs tors. theta energy: -49.370 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -561.487828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.487828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.915408 (E_RNA) where: Base-Base interactions energy: -416.860 where: short stacking energy: -164.782 Base-Backbone interact. energy: 2.964 local terms energy: -148.019699 where: bonds (distance) C4'-P energy: -25.871 bonds (distance) P-C4' energy: -21.437 flat angles C4'-P-C4' energy: -30.139 flat angles P-C4'-P energy: -22.243 tors. eta vs tors. theta energy: -48.330 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: 5 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -566.650857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.650857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.848531 (E_RNA) where: Base-Base interactions energy: -422.885 where: short stacking energy: -165.116 Base-Backbone interact. energy: -0.045 local terms energy: -143.917650 where: bonds (distance) C4'-P energy: -19.898 bonds (distance) P-C4' energy: -26.084 flat angles C4'-P-C4' energy: -30.313 flat angles P-C4'-P energy: -18.185 tors. eta vs tors. theta energy: -49.438 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: 279 Temperature: 1.300000 Total energy: -542.768335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.768335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.378099 (E_RNA) where: Base-Base interactions energy: -411.272 where: short stacking energy: -158.827 Base-Backbone interact. energy: -0.001 local terms energy: -132.105196 where: bonds (distance) C4'-P energy: -13.725 bonds (distance) P-C4' energy: -20.380 flat angles C4'-P-C4' energy: -26.712 flat angles P-C4'-P energy: -24.062 tors. eta vs tors. theta energy: -47.226 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: 1 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -547.347020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.347020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.677824 (E_RNA) where: Base-Base interactions energy: -402.192 where: short stacking energy: -152.171 Base-Backbone interact. energy: -0.137 local terms energy: -145.349196 where: bonds (distance) C4'-P energy: -20.527 bonds (distance) P-C4' energy: -27.338 flat angles C4'-P-C4' energy: -29.313 flat angles P-C4'-P energy: -21.022 tors. eta vs tors. theta energy: -47.149 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: 1, replica: 10 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -609.546907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.546907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.570247 (E_RNA) where: Base-Base interactions energy: -447.847 where: short stacking energy: -170.484 Base-Backbone interact. energy: -0.002 local terms energy: -161.721509 where: bonds (distance) C4'-P energy: -28.506 bonds (distance) P-C4' energy: -29.978 flat angles C4'-P-C4' energy: -30.929 flat angles P-C4'-P energy: -23.884 tors. eta vs tors. theta energy: -48.424 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -603.695331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.695331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.069700 (E_RNA) where: Base-Base interactions energy: -444.529 where: short stacking energy: -173.029 Base-Backbone interact. energy: -0.000 local terms energy: -159.540483 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -27.048 flat angles C4'-P-C4' energy: -32.952 flat angles P-C4'-P energy: -23.371 tors. eta vs tors. theta energy: -50.369 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: 9 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -605.150194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.150194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.669680 (E_RNA) where: Base-Base interactions energy: -446.480 where: short stacking energy: -176.995 Base-Backbone interact. energy: -0.575 local terms energy: -158.614916 where: bonds (distance) C4'-P energy: -27.981 bonds (distance) P-C4' energy: -21.105 flat angles C4'-P-C4' energy: -33.454 flat angles P-C4'-P energy: -25.457 tors. eta vs tors. theta energy: -50.618 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -591.179842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.179842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.374446 (E_RNA) where: Base-Base interactions energy: -431.100 where: short stacking energy: -166.569 Base-Backbone interact. energy: -0.001 local terms energy: -160.273339 where: bonds (distance) C4'-P energy: -27.799 bonds (distance) P-C4' energy: -24.672 flat angles C4'-P-C4' energy: -29.921 flat angles P-C4'-P energy: -24.848 tors. eta vs tors. theta energy: -53.033 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -592.433616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.433616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.727193 (E_RNA) where: Base-Base interactions energy: -428.885 where: short stacking energy: -165.027 Base-Backbone interact. energy: -0.159 local terms energy: -163.682999 where: bonds (distance) C4'-P energy: -27.540 bonds (distance) P-C4' energy: -26.029 flat angles C4'-P-C4' energy: -33.593 flat angles P-C4'-P energy: -25.702 tors. eta vs tors. theta energy: -50.818 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: 3 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -570.799037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.799037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.081373 (E_RNA) where: Base-Base interactions energy: -414.199 where: short stacking energy: -150.401 Base-Backbone interact. energy: -0.001 local terms energy: -156.881511 where: bonds (distance) C4'-P energy: -20.612 bonds (distance) P-C4' energy: -28.446 flat angles C4'-P-C4' energy: -30.127 flat angles P-C4'-P energy: -26.921 tors. eta vs tors. theta energy: -50.775 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -564.761602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.761602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.333630 (E_RNA) where: Base-Base interactions energy: -412.951 where: short stacking energy: -157.453 Base-Backbone interact. energy: -0.002 local terms energy: -152.380453 where: bonds (distance) C4'-P energy: -28.528 bonds (distance) P-C4' energy: -22.143 flat angles C4'-P-C4' energy: -28.988 flat angles P-C4'-P energy: -24.497 tors. eta vs tors. theta energy: -48.224 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: 8, replica: 2 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -548.975605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.975605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.424319 (E_RNA) where: Base-Base interactions energy: -402.123 where: short stacking energy: -152.245 Base-Backbone interact. energy: -0.007 local terms energy: -147.294651 where: bonds (distance) C4'-P energy: -23.047 bonds (distance) P-C4' energy: -30.082 flat angles C4'-P-C4' energy: -29.220 flat angles P-C4'-P energy: -16.862 tors. eta vs tors. theta energy: -48.084 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -563.205239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.205239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.386374 (E_RNA) where: Base-Base interactions energy: -417.762 where: short stacking energy: -159.263 Base-Backbone interact. energy: -0.010 local terms energy: -145.940662 where: bonds (distance) C4'-P energy: -26.938 bonds (distance) P-C4' energy: -21.117 flat angles C4'-P-C4' energy: -26.810 flat angles P-C4'-P energy: -21.579 tors. eta vs tors. theta energy: -49.497 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -543.774523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.774523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.453662 (E_RNA) where: Base-Base interactions energy: -396.266 where: short stacking energy: -151.012 Base-Backbone interact. energy: -0.409 local terms energy: -147.778881 where: bonds (distance) C4'-P energy: -23.681 bonds (distance) P-C4' energy: -25.098 flat angles C4'-P-C4' energy: -28.746 flat angles P-C4'-P energy: -22.841 tors. eta vs tors. theta energy: -47.414 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -608.539468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.539468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.588692 (E_RNA) where: Base-Base interactions energy: -442.702 where: short stacking energy: -170.033 Base-Backbone interact. energy: -0.004 local terms energy: -165.883249 where: bonds (distance) C4'-P energy: -28.561 bonds (distance) P-C4' energy: -31.978 flat angles C4'-P-C4' energy: -32.610 flat angles P-C4'-P energy: -21.907 tors. eta vs tors. theta energy: -50.827 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: 8 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -614.457847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.457847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.768051 (E_RNA) where: Base-Base interactions energy: -446.947 where: short stacking energy: -174.276 Base-Backbone interact. energy: -0.002 local terms energy: -167.818250 where: bonds (distance) C4'-P energy: -29.888 bonds (distance) P-C4' energy: -25.854 flat angles C4'-P-C4' energy: -32.364 flat angles P-C4'-P energy: -27.453 tors. eta vs tors. theta energy: -52.259 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: 9 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -596.782418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.782418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.915666 (E_RNA) where: Base-Base interactions energy: -440.726 where: short stacking energy: -169.088 Base-Backbone interact. energy: -0.043 local terms energy: -156.147449 where: bonds (distance) C4'-P energy: -22.475 bonds (distance) P-C4' energy: -27.970 flat angles C4'-P-C4' energy: -32.115 flat angles P-C4'-P energy: -22.970 tors. eta vs tors. theta energy: -50.617 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -592.377628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.377628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.665194 (E_RNA) where: Base-Base interactions energy: -438.428 where: short stacking energy: -169.454 Base-Backbone interact. energy: -0.001 local terms energy: -154.236206 where: bonds (distance) C4'-P energy: -24.028 bonds (distance) P-C4' energy: -29.910 flat angles C4'-P-C4' energy: -30.146 flat angles P-C4'-P energy: -19.876 tors. eta vs tors. theta energy: -50.276 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: 7 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -574.685109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.685109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.009607 (E_RNA) where: Base-Base interactions energy: -418.995 where: short stacking energy: -159.285 Base-Backbone interact. energy: -0.001 local terms energy: -156.013468 where: bonds (distance) C4'-P energy: -19.852 bonds (distance) P-C4' energy: -31.745 flat angles C4'-P-C4' energy: -28.867 flat angles P-C4'-P energy: -24.559 tors. eta vs tors. theta energy: -50.991 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -565.730559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.730559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.919849 (E_RNA) where: Base-Base interactions energy: -418.597 where: short stacking energy: -159.227 Base-Backbone interact. energy: -0.415 local terms energy: -146.908240 where: bonds (distance) C4'-P energy: -26.169 bonds (distance) P-C4' energy: -27.432 flat angles C4'-P-C4' energy: -24.709 flat angles P-C4'-P energy: -21.954 tors. eta vs tors. theta energy: -46.644 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -572.820183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.820183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.408547 (E_RNA) where: Base-Base interactions energy: -421.134 where: short stacking energy: -163.335 Base-Backbone interact. energy: -0.001 local terms energy: -152.273794 where: bonds (distance) C4'-P energy: -23.871 bonds (distance) P-C4' energy: -28.110 flat angles C4'-P-C4' energy: -29.197 flat angles P-C4'-P energy: -21.295 tors. eta vs tors. theta energy: -49.801 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -563.975478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.975478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.489318 (E_RNA) where: Base-Base interactions energy: -417.216 where: short stacking energy: -163.131 Base-Backbone interact. energy: -0.239 local terms energy: -147.033621 where: bonds (distance) C4'-P energy: -19.814 bonds (distance) P-C4' energy: -25.168 flat angles C4'-P-C4' energy: -31.140 flat angles P-C4'-P energy: -22.117 tors. eta vs tors. theta energy: -48.794 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: 9, replica: 2 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -557.748060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.748060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.688755 (E_RNA) where: Base-Base interactions energy: -413.317 where: short stacking energy: -161.904 Base-Backbone interact. energy: -0.007 local terms energy: -145.364652 where: bonds (distance) C4'-P energy: -23.813 bonds (distance) P-C4' energy: -18.679 flat angles C4'-P-C4' energy: -33.989 flat angles P-C4'-P energy: -18.753 tors. eta vs tors. theta energy: -50.130 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -547.045908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.045908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.461827 (E_RNA) where: Base-Base interactions energy: -417.552 where: short stacking energy: -165.732 Base-Backbone interact. energy: -0.001 local terms energy: -129.908555 where: bonds (distance) C4'-P energy: -16.949 bonds (distance) P-C4' energy: -13.608 flat angles C4'-P-C4' energy: -30.604 flat angles P-C4'-P energy: -22.006 tors. eta vs tors. theta energy: -46.741 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: 1, replica: 8 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -607.591673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.591673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.640097 (E_RNA) where: Base-Base interactions energy: -441.570 where: short stacking energy: -171.107 Base-Backbone interact. energy: -0.000 local terms energy: -166.069757 where: bonds (distance) C4'-P energy: -26.679 bonds (distance) P-C4' energy: -32.303 flat angles C4'-P-C4' energy: -31.102 flat angles P-C4'-P energy: -26.980 tors. eta vs tors. theta energy: -49.005 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: 10 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -600.272839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.272839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.301239 (E_RNA) where: Base-Base interactions energy: -442.724 where: short stacking energy: -172.156 Base-Backbone interact. energy: -0.001 local terms energy: -157.576064 where: bonds (distance) C4'-P energy: -22.418 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -35.312 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -49.764 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -600.635636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.635636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.751580 (E_RNA) where: Base-Base interactions energy: -437.862 where: short stacking energy: -171.929 Base-Backbone interact. energy: -0.000 local terms energy: -162.888948 where: bonds (distance) C4'-P energy: -26.587 bonds (distance) P-C4' energy: -26.631 flat angles C4'-P-C4' energy: -32.083 flat angles P-C4'-P energy: -25.882 tors. eta vs tors. theta energy: -51.706 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: 9 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -588.659189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.659189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.722150 (E_RNA) where: Base-Base interactions energy: -446.752 where: short stacking energy: -173.708 Base-Backbone interact. energy: -0.001 local terms energy: -141.969781 where: bonds (distance) C4'-P energy: -21.800 bonds (distance) P-C4' energy: -23.935 flat angles C4'-P-C4' energy: -29.576 flat angles P-C4'-P energy: -17.152 tors. eta vs tors. theta energy: -49.507 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -574.598109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.598109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.770497 (E_RNA) where: Base-Base interactions energy: -423.595 where: short stacking energy: -154.434 Base-Backbone interact. energy: -0.123 local terms energy: -151.052849 where: bonds (distance) C4'-P energy: -20.556 bonds (distance) P-C4' energy: -28.460 flat angles C4'-P-C4' energy: -31.016 flat angles P-C4'-P energy: -22.710 tors. eta vs tors. theta energy: -48.311 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -570.706521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.706521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.006090 (E_RNA) where: Base-Base interactions energy: -416.060 where: short stacking energy: -160.745 Base-Backbone interact. energy: -0.002 local terms energy: -154.943971 where: bonds (distance) C4'-P energy: -28.172 bonds (distance) P-C4' energy: -30.127 flat angles C4'-P-C4' energy: -29.914 flat angles P-C4'-P energy: -17.550 tors. eta vs tors. theta energy: -49.181 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: 6 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -564.537022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.537022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.748934 (E_RNA) where: Base-Base interactions energy: -411.014 where: short stacking energy: -154.736 Base-Backbone interact. energy: -0.196 local terms energy: -153.539047 where: bonds (distance) C4'-P energy: -22.517 bonds (distance) P-C4' energy: -31.594 flat angles C4'-P-C4' energy: -29.407 flat angles P-C4'-P energy: -19.288 tors. eta vs tors. theta energy: -50.733 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: 3 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -560.343846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.343846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.693268 (E_RNA) where: Base-Base interactions energy: -412.447 where: short stacking energy: -154.519 Base-Backbone interact. energy: -0.005 local terms energy: -148.241054 where: bonds (distance) C4'-P energy: -23.386 bonds (distance) P-C4' energy: -28.103 flat angles C4'-P-C4' energy: -24.130 flat angles P-C4'-P energy: -24.788 tors. eta vs tors. theta energy: -47.834 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -565.996134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.996134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.686735 (E_RNA) where: Base-Base interactions energy: -420.356 where: short stacking energy: -160.884 Base-Backbone interact. energy: -0.005 local terms energy: -146.325920 where: bonds (distance) C4'-P energy: -25.346 bonds (distance) P-C4' energy: -22.501 flat angles C4'-P-C4' energy: -30.379 flat angles P-C4'-P energy: -18.006 tors. eta vs tors. theta energy: -50.094 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: 10, replica: 2 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -552.481253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.481253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.697091 (E_RNA) where: Base-Base interactions energy: -405.144 where: short stacking energy: -148.753 Base-Backbone interact. energy: -0.001 local terms energy: -147.551644 where: bonds (distance) C4'-P energy: -21.991 bonds (distance) P-C4' energy: -30.325 flat angles C4'-P-C4' energy: -25.972 flat angles P-C4'-P energy: -22.835 tors. eta vs tors. theta energy: -46.430 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -608.874657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.874657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.171540 (E_RNA) where: Base-Base interactions energy: -445.556 where: short stacking energy: -174.398 Base-Backbone interact. energy: -0.576 local terms energy: -163.040271 where: bonds (distance) C4'-P energy: -25.114 bonds (distance) P-C4' energy: -31.596 flat angles C4'-P-C4' energy: -31.945 flat angles P-C4'-P energy: -24.072 tors. eta vs tors. theta energy: -50.312 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -603.867493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.867493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.969538 (E_RNA) where: Base-Base interactions energy: -450.175 where: short stacking energy: -173.623 Base-Backbone interact. energy: -0.001 local terms energy: -153.793802 where: bonds (distance) C4'-P energy: -19.757 bonds (distance) P-C4' energy: -25.735 flat angles C4'-P-C4' energy: -32.750 flat angles P-C4'-P energy: -27.540 tors. eta vs tors. theta energy: -48.012 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: 10 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -586.476736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.476736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.669023 (E_RNA) where: Base-Base interactions energy: -433.345 where: short stacking energy: -164.317 Base-Backbone interact. energy: -0.122 local terms energy: -153.201801 where: bonds (distance) C4'-P energy: -24.534 bonds (distance) P-C4' energy: -22.199 flat angles C4'-P-C4' energy: -33.146 flat angles P-C4'-P energy: -23.937 tors. eta vs tors. theta energy: -49.386 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: 7 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -580.033121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.033121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.144539 (E_RNA) where: Base-Base interactions energy: -430.490 where: short stacking energy: -163.809 Base-Backbone interact. energy: -0.001 local terms energy: -149.653534 where: bonds (distance) C4'-P energy: -22.138 bonds (distance) P-C4' energy: -26.519 flat angles C4'-P-C4' energy: -29.942 flat angles P-C4'-P energy: -21.399 tors. eta vs tors. theta energy: -49.656 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -590.366731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.366731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.981172 (E_RNA) where: Base-Base interactions energy: -441.560 where: short stacking energy: -174.868 Base-Backbone interact. energy: -0.007 local terms energy: -149.413639 where: bonds (distance) C4'-P energy: -26.140 bonds (distance) P-C4' energy: -24.120 flat angles C4'-P-C4' energy: -30.852 flat angles P-C4'-P energy: -19.286 tors. eta vs tors. theta energy: -49.015 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: 6 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -582.111329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.111329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.249533 (E_RNA) where: Base-Base interactions energy: -418.362 where: short stacking energy: -158.230 Base-Backbone interact. energy: -0.002 local terms energy: -163.885994 where: bonds (distance) C4'-P energy: -25.340 bonds (distance) P-C4' energy: -34.592 flat angles C4'-P-C4' energy: -30.955 flat angles P-C4'-P energy: -22.811 tors. eta vs tors. theta energy: -50.187 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -575.039269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.039269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.432128 (E_RNA) where: Base-Base interactions energy: -426.833 where: short stacking energy: -165.180 Base-Backbone interact. energy: -0.004 local terms energy: -148.595014 where: bonds (distance) C4'-P energy: -22.359 bonds (distance) P-C4' energy: -21.688 flat angles C4'-P-C4' energy: -30.629 flat angles P-C4'-P energy: -24.803 tors. eta vs tors. theta energy: -49.116 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -557.015869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.015869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.242920 (E_RNA) where: Base-Base interactions energy: -411.354 where: short stacking energy: -155.873 Base-Backbone interact. energy: -0.169 local terms energy: -145.720169 where: bonds (distance) C4'-P energy: -23.652 bonds (distance) P-C4' energy: -23.337 flat angles C4'-P-C4' energy: -29.442 flat angles P-C4'-P energy: -21.080 tors. eta vs tors. theta energy: -48.210 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: 9, replica: 3 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -555.294270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.294270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.389335 (E_RNA) where: Base-Base interactions energy: -413.870 where: short stacking energy: -157.366 Base-Backbone interact. energy: -0.021 local terms energy: -141.571686 where: bonds (distance) C4'-P energy: -23.156 bonds (distance) P-C4' energy: -23.543 flat angles C4'-P-C4' energy: -29.312 flat angles P-C4'-P energy: -17.744 tors. eta vs tors. theta energy: -47.817 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -551.444065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.444065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.760031 (E_RNA) where: Base-Base interactions energy: -420.675 where: short stacking energy: -161.359 Base-Backbone interact. energy: -0.004 local terms energy: -131.081529 where: bonds (distance) C4'-P energy: -22.997 bonds (distance) P-C4' energy: -14.041 flat angles C4'-P-C4' energy: -28.800 flat angles P-C4'-P energy: -19.981 tors. eta vs tors. theta energy: -45.262 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -605.909627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.909627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.092862 (E_RNA) where: Base-Base interactions energy: -447.377 where: short stacking energy: -175.673 Base-Backbone interact. energy: -0.123 local terms energy: -158.592865 where: bonds (distance) C4'-P energy: -29.378 bonds (distance) P-C4' energy: -28.955 flat angles C4'-P-C4' energy: -27.635 flat angles P-C4'-P energy: -26.101 tors. eta vs tors. theta energy: -46.524 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: 8 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -601.806140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.806140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.938565 (E_RNA) where: Base-Base interactions energy: -436.668 where: short stacking energy: -167.588 Base-Backbone interact. energy: -0.005 local terms energy: -165.265461 where: bonds (distance) C4'-P energy: -27.713 bonds (distance) P-C4' energy: -26.516 flat angles C4'-P-C4' energy: -33.891 flat angles P-C4'-P energy: -24.362 tors. eta vs tors. theta energy: -52.783 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: 7 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -605.024177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.024177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.104287 (E_RNA) where: Base-Base interactions energy: -448.133 where: short stacking energy: -175.371 Base-Backbone interact. energy: -0.002 local terms energy: -156.969208 where: bonds (distance) C4'-P energy: -26.367 bonds (distance) P-C4' energy: -22.013 flat angles C4'-P-C4' energy: -33.813 flat angles P-C4'-P energy: -25.666 tors. eta vs tors. theta energy: -49.111 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: 10 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -585.465125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.465125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.595033 (E_RNA) where: Base-Base interactions energy: -423.284 where: short stacking energy: -162.371 Base-Backbone interact. energy: -0.008 local terms energy: -162.303653 where: bonds (distance) C4'-P energy: -29.348 bonds (distance) P-C4' energy: -25.317 flat angles C4'-P-C4' energy: -33.767 flat angles P-C4'-P energy: -22.563 tors. eta vs tors. theta energy: -51.309 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -587.109810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.109810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.583075 (E_RNA) where: Base-Base interactions energy: -427.992 where: short stacking energy: -166.335 Base-Backbone interact. energy: 0.448 local terms energy: -160.038754 where: bonds (distance) C4'-P energy: -26.711 bonds (distance) P-C4' energy: -28.552 flat angles C4'-P-C4' energy: -32.544 flat angles P-C4'-P energy: -21.457 tors. eta vs tors. theta energy: -50.774 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -576.531610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.531610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.744642 (E_RNA) where: Base-Base interactions energy: -427.697 where: short stacking energy: -162.948 Base-Backbone interact. energy: 0.038 local terms energy: -149.085887 where: bonds (distance) C4'-P energy: -26.169 bonds (distance) P-C4' energy: -19.828 flat angles C4'-P-C4' energy: -31.070 flat angles P-C4'-P energy: -23.717 tors. eta vs tors. theta energy: -48.302 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: 1 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -575.269063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.269063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.467382 (E_RNA) where: Base-Base interactions energy: -432.200 where: short stacking energy: -162.290 Base-Backbone interact. energy: -0.003 local terms energy: -143.417487 where: bonds (distance) C4'-P energy: -21.635 bonds (distance) P-C4' energy: -25.375 flat angles C4'-P-C4' energy: -30.467 flat angles P-C4'-P energy: -19.035 tors. eta vs tors. theta energy: -46.905 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -566.203254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.203254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.613589 (E_RNA) where: Base-Base interactions energy: -420.647 where: short stacking energy: -162.990 Base-Backbone interact. energy: -0.132 local terms energy: -145.834543 where: bonds (distance) C4'-P energy: -20.649 bonds (distance) P-C4' energy: -21.144 flat angles C4'-P-C4' energy: -32.134 flat angles P-C4'-P energy: -21.380 tors. eta vs tors. theta energy: -50.527 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -551.915040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.915040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.356637 (E_RNA) where: Base-Base interactions energy: -413.460 where: short stacking energy: -157.029 Base-Backbone interact. energy: -0.015 local terms energy: -138.882385 where: bonds (distance) C4'-P energy: -22.579 bonds (distance) P-C4' energy: -16.691 flat angles C4'-P-C4' energy: -30.016 flat angles P-C4'-P energy: -18.000 tors. eta vs tors. theta energy: -51.596 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -539.769199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.769199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.105357 (E_RNA) where: Base-Base interactions energy: -400.159 where: short stacking energy: -155.055 Base-Backbone interact. energy: -0.183 local terms energy: -139.763251 where: bonds (distance) C4'-P energy: -18.823 bonds (distance) P-C4' energy: -20.453 flat angles C4'-P-C4' energy: -27.913 flat angles P-C4'-P energy: -24.739 tors. eta vs tors. theta energy: -47.835 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -604.092859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.092859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.341727 (E_RNA) where: Base-Base interactions energy: -441.815 where: short stacking energy: -172.526 Base-Backbone interact. energy: -0.000 local terms energy: -162.526626 where: bonds (distance) C4'-P energy: -29.067 bonds (distance) P-C4' energy: -26.418 flat angles C4'-P-C4' energy: -31.563 flat angles P-C4'-P energy: -24.753 tors. eta vs tors. theta energy: -50.726 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -600.151805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.151805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.315292 (E_RNA) where: Base-Base interactions energy: -437.673 where: short stacking energy: -167.247 Base-Backbone interact. energy: -0.000 local terms energy: -162.642114 where: bonds (distance) C4'-P energy: -27.927 bonds (distance) P-C4' energy: -28.250 flat angles C4'-P-C4' energy: -33.214 flat angles P-C4'-P energy: -21.889 tors. eta vs tors. theta energy: -51.362 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: 8 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -600.466890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.466890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.601306 (E_RNA) where: Base-Base interactions energy: -436.816 where: short stacking energy: -165.945 Base-Backbone interact. energy: -0.000 local terms energy: -164.024808 where: bonds (distance) C4'-P energy: -25.033 bonds (distance) P-C4' energy: -31.980 flat angles C4'-P-C4' energy: -31.535 flat angles P-C4'-P energy: -24.971 tors. eta vs tors. theta energy: -50.506 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -594.901095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.901095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.046425 (E_RNA) where: Base-Base interactions energy: -425.697 where: short stacking energy: -163.247 Base-Backbone interact. energy: -0.447 local terms energy: -168.902072 where: bonds (distance) C4'-P energy: -25.953 bonds (distance) P-C4' energy: -30.564 flat angles C4'-P-C4' energy: -37.733 flat angles P-C4'-P energy: -23.551 tors. eta vs tors. theta energy: -51.101 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -587.632795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.632795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.882636 (E_RNA) where: Base-Base interactions energy: -430.634 where: short stacking energy: -165.829 Base-Backbone interact. energy: -0.122 local terms energy: -157.126142 where: bonds (distance) C4'-P energy: -23.283 bonds (distance) P-C4' energy: -23.575 flat angles C4'-P-C4' energy: -32.279 flat angles P-C4'-P energy: -27.340 tors. eta vs tors. theta energy: -50.649 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -575.442770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.442770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.649575 (E_RNA) where: Base-Base interactions energy: -424.144 where: short stacking energy: -160.493 Base-Backbone interact. energy: -0.012 local terms energy: -151.494249 where: bonds (distance) C4'-P energy: -24.473 bonds (distance) P-C4' energy: -27.686 flat angles C4'-P-C4' energy: -29.450 flat angles P-C4'-P energy: -19.364 tors. eta vs tors. theta energy: -50.521 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -566.820044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.820044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.267139 (E_RNA) where: Base-Base interactions energy: -419.531 where: short stacking energy: -157.909 Base-Backbone interact. energy: -0.015 local terms energy: -147.721111 where: bonds (distance) C4'-P energy: -20.381 bonds (distance) P-C4' energy: -24.114 flat angles C4'-P-C4' energy: -33.459 flat angles P-C4'-P energy: -19.892 tors. eta vs tors. theta energy: -49.874 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: 5 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -566.656604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.656604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.500673 (E_RNA) where: Base-Base interactions energy: -407.656 where: short stacking energy: -158.113 Base-Backbone interact. energy: -0.001 local terms energy: -159.844170 where: bonds (distance) C4'-P energy: -30.756 bonds (distance) P-C4' energy: -28.328 flat angles C4'-P-C4' energy: -30.914 flat angles P-C4'-P energy: -19.611 tors. eta vs tors. theta energy: -50.235 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -569.629935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.629935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.865484 (E_RNA) where: Base-Base interactions energy: -424.043 where: short stacking energy: -162.873 Base-Backbone interact. energy: -0.001 local terms energy: -145.821312 where: bonds (distance) C4'-P energy: -18.675 bonds (distance) P-C4' energy: -24.530 flat angles C4'-P-C4' energy: -32.101 flat angles P-C4'-P energy: -21.479 tors. eta vs tors. theta energy: -49.036 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -535.127694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.127694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.910000 (E_RNA) where: Base-Base interactions energy: -406.939 where: short stacking energy: -156.554 Base-Backbone interact. energy: -0.007 local terms energy: -129.394503 where: bonds (distance) C4'-P energy: -20.025 bonds (distance) P-C4' energy: -24.040 flat angles C4'-P-C4' energy: -29.928 flat angles P-C4'-P energy: -7.781 tors. eta vs tors. theta energy: -47.621 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.431 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -602.504658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.504658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.590342 (E_RNA) where: Base-Base interactions energy: -445.783 where: short stacking energy: -172.839 Base-Backbone interact. energy: -0.003 local terms energy: -156.804030 where: bonds (distance) C4'-P energy: -24.889 bonds (distance) P-C4' energy: -29.824 flat angles C4'-P-C4' energy: -29.652 flat angles P-C4'-P energy: -24.097 tors. eta vs tors. theta energy: -48.343 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -594.633744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.633744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.057046 (E_RNA) where: Base-Base interactions energy: -443.044 where: short stacking energy: -172.021 Base-Backbone interact. energy: -0.002 local terms energy: -152.010937 where: bonds (distance) C4'-P energy: -23.716 bonds (distance) P-C4' energy: -24.332 flat angles C4'-P-C4' energy: -29.186 flat angles P-C4'-P energy: -23.425 tors. eta vs tors. theta energy: -51.352 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -592.181869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.181869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.584830 (E_RNA) where: Base-Base interactions energy: -441.423 where: short stacking energy: -168.795 Base-Backbone interact. energy: 0.948 local terms energy: -152.109652 where: bonds (distance) C4'-P energy: -20.146 bonds (distance) P-C4' energy: -27.131 flat angles C4'-P-C4' energy: -32.160 flat angles P-C4'-P energy: -21.347 tors. eta vs tors. theta energy: -51.326 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: 8 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -604.303160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.303160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.448061 (E_RNA) where: Base-Base interactions energy: -437.580 where: short stacking energy: -167.355 Base-Backbone interact. energy: -0.046 local terms energy: -166.821930 where: bonds (distance) C4'-P energy: -27.480 bonds (distance) P-C4' energy: -28.633 flat angles C4'-P-C4' energy: -28.424 flat angles P-C4'-P energy: -30.335 tors. eta vs tors. theta energy: -51.950 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -590.980480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.980480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.210637 (E_RNA) where: Base-Base interactions energy: -432.961 where: short stacking energy: -171.272 Base-Backbone interact. energy: -0.164 local terms energy: -158.085525 where: bonds (distance) C4'-P energy: -29.583 bonds (distance) P-C4' energy: -22.659 flat angles C4'-P-C4' energy: -32.434 flat angles P-C4'-P energy: -24.332 tors. eta vs tors. theta energy: -49.077 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: 1 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -566.533967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.533967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.768879 (E_RNA) where: Base-Base interactions energy: -429.674 where: short stacking energy: -162.277 Base-Backbone interact. energy: 0.096 local terms energy: -137.190762 where: bonds (distance) C4'-P energy: -16.244 bonds (distance) P-C4' energy: -19.715 flat angles C4'-P-C4' energy: -29.185 flat angles P-C4'-P energy: -22.464 tors. eta vs tors. theta energy: -49.583 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -576.450747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.450747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.897925 (E_RNA) where: Base-Base interactions energy: -427.851 where: short stacking energy: -161.673 Base-Backbone interact. energy: -0.006 local terms energy: -149.041083 where: bonds (distance) C4'-P energy: -27.396 bonds (distance) P-C4' energy: -25.295 flat angles C4'-P-C4' energy: -26.606 flat angles P-C4'-P energy: -20.363 tors. eta vs tors. theta energy: -49.382 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: 6 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -562.034584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.034584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.282150 (E_RNA) where: Base-Base interactions energy: -410.887 where: short stacking energy: -152.460 Base-Backbone interact. energy: -0.215 local terms energy: -151.179271 where: bonds (distance) C4'-P energy: -28.048 bonds (distance) P-C4' energy: -27.159 flat angles C4'-P-C4' energy: -31.400 flat angles P-C4'-P energy: -17.091 tors. eta vs tors. theta energy: -47.481 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: 3 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -529.752757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.752757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.222256 (E_RNA) where: Base-Base interactions energy: -397.730 where: short stacking energy: -147.583 Base-Backbone interact. energy: -0.680 local terms energy: -131.844036 where: bonds (distance) C4'-P energy: -19.629 bonds (distance) P-C4' energy: -17.749 flat angles C4'-P-C4' energy: -25.892 flat angles P-C4'-P energy: -22.267 tors. eta vs tors. theta energy: -46.307 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -561.749586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.749586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.108642 (E_RNA) where: Base-Base interactions energy: -409.932 where: short stacking energy: -159.039 Base-Backbone interact. energy: -0.001 local terms energy: -152.175888 where: bonds (distance) C4'-P energy: -20.643 bonds (distance) P-C4' energy: -28.662 flat angles C4'-P-C4' energy: -31.200 flat angles P-C4'-P energy: -20.984 tors. eta vs tors. theta energy: -50.688 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -604.471725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.471725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.652473 (E_RNA) where: Base-Base interactions energy: -446.388 where: short stacking energy: -168.619 Base-Backbone interact. energy: -0.004 local terms energy: -158.260762 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -30.967 flat angles C4'-P-C4' energy: -29.391 flat angles P-C4'-P energy: -24.888 tors. eta vs tors. theta energy: -50.282 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: 9 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -600.511419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.511419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.654011 (E_RNA) where: Base-Base interactions energy: -438.000 where: short stacking energy: -168.103 Base-Backbone interact. energy: -0.001 local terms energy: -162.652384 where: bonds (distance) C4'-P energy: -28.703 bonds (distance) P-C4' energy: -26.770 flat angles C4'-P-C4' energy: -30.857 flat angles P-C4'-P energy: -25.112 tors. eta vs tors. theta energy: -51.210 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -596.840465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.840465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.052379 (E_RNA) where: Base-Base interactions energy: -433.667 where: short stacking energy: -165.569 Base-Backbone interact. energy: -0.002 local terms energy: -163.383207 where: bonds (distance) C4'-P energy: -28.558 bonds (distance) P-C4' energy: -24.684 flat angles C4'-P-C4' energy: -34.224 flat angles P-C4'-P energy: -26.335 tors. eta vs tors. theta energy: -49.582 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: 287 Temperature: 1.050000 Total energy: -592.164715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.164715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.335023 (E_RNA) where: Base-Base interactions energy: -431.049 where: short stacking energy: -170.374 Base-Backbone interact. energy: -0.000 local terms energy: -161.285632 where: bonds (distance) C4'-P energy: -29.893 bonds (distance) P-C4' energy: -28.198 flat angles C4'-P-C4' energy: -31.127 flat angles P-C4'-P energy: -24.323 tors. eta vs tors. theta energy: -47.746 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -598.720861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.720861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.268218 (E_RNA) where: Base-Base interactions energy: -436.123 where: short stacking energy: -168.218 Base-Backbone interact. energy: -0.001 local terms energy: -164.144429 where: bonds (distance) C4'-P energy: -24.205 bonds (distance) P-C4' energy: -30.524 flat angles C4'-P-C4' energy: -33.271 flat angles P-C4'-P energy: -27.082 tors. eta vs tors. theta energy: -49.062 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -578.155377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.155377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.742741 (E_RNA) where: Base-Base interactions energy: -418.270 where: short stacking energy: -161.671 Base-Backbone interact. energy: -0.002 local terms energy: -160.471071 where: bonds (distance) C4'-P energy: -21.800 bonds (distance) P-C4' energy: -32.623 flat angles C4'-P-C4' energy: -32.506 flat angles P-C4'-P energy: -21.794 tors. eta vs tors. theta energy: -51.748 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -560.515005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.515005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.716941 (E_RNA) where: Base-Base interactions energy: -422.700 where: short stacking energy: -158.900 Base-Backbone interact. energy: -0.005 local terms energy: -138.011684 where: bonds (distance) C4'-P energy: -14.629 bonds (distance) P-C4' energy: -24.880 flat angles C4'-P-C4' energy: -33.584 flat angles P-C4'-P energy: -17.695 tors. eta vs tors. theta energy: -47.224 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: 6 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -569.411444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.411444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.820067 (E_RNA) where: Base-Base interactions energy: -423.202 where: short stacking energy: -160.447 Base-Backbone interact. energy: -0.002 local terms energy: -146.615124 where: bonds (distance) C4'-P energy: -22.204 bonds (distance) P-C4' energy: -28.768 flat angles C4'-P-C4' energy: -26.589 flat angles P-C4'-P energy: -21.250 tors. eta vs tors. theta energy: -47.804 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: 9, replica: 3 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -548.663521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.663521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.251795 (E_RNA) where: Base-Base interactions energy: -412.291 where: short stacking energy: -155.983 Base-Backbone interact. energy: -0.005 local terms energy: -136.985825 where: bonds (distance) C4'-P energy: -16.933 bonds (distance) P-C4' energy: -17.054 flat angles C4'-P-C4' energy: -31.577 flat angles P-C4'-P energy: -22.167 tors. eta vs tors. theta energy: -49.255 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -533.797317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.797317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.881038 (E_RNA) where: Base-Base interactions energy: -391.917 where: short stacking energy: -152.607 Base-Backbone interact. energy: -0.175 local terms energy: -142.953031 where: bonds (distance) C4'-P energy: -18.258 bonds (distance) P-C4' energy: -26.495 flat angles C4'-P-C4' energy: -34.203 flat angles P-C4'-P energy: -17.124 tors. eta vs tors. theta energy: -46.873 Dist. restrs. and SS energy: 1.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -610.808210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.808210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.928774 (E_RNA) where: Base-Base interactions energy: -442.972 where: short stacking energy: -173.138 Base-Backbone interact. energy: -0.001 local terms energy: -167.956471 where: bonds (distance) C4'-P energy: -29.922 bonds (distance) P-C4' energy: -27.721 flat angles C4'-P-C4' energy: -32.838 flat angles P-C4'-P energy: -25.400 tors. eta vs tors. theta energy: -52.075 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -608.527993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.527993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.954773 (E_RNA) where: Base-Base interactions energy: -442.197 where: short stacking energy: -170.140 Base-Backbone interact. energy: -0.000 local terms energy: -167.385626 where: bonds (distance) C4'-P energy: -29.197 bonds (distance) P-C4' energy: -27.975 flat angles C4'-P-C4' energy: -36.148 flat angles P-C4'-P energy: -23.251 tors. eta vs tors. theta energy: -50.814 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.628 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -605.055405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.055405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.402676 (E_RNA) where: Base-Base interactions energy: -432.918 where: short stacking energy: -170.969 Base-Backbone interact. energy: -0.002 local terms energy: -172.481847 where: bonds (distance) C4'-P energy: -28.560 bonds (distance) P-C4' energy: -29.179 flat angles C4'-P-C4' energy: -34.746 flat angles P-C4'-P energy: -28.195 tors. eta vs tors. theta energy: -51.801 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -587.286319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.286319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.528133 (E_RNA) where: Base-Base interactions energy: -429.699 where: short stacking energy: -162.940 Base-Backbone interact. energy: -0.001 local terms energy: -157.827817 where: bonds (distance) C4'-P energy: -22.959 bonds (distance) P-C4' energy: -31.434 flat angles C4'-P-C4' energy: -30.015 flat angles P-C4'-P energy: -21.222 tors. eta vs tors. theta energy: -52.198 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: 5 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -584.261169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.261169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.594532 (E_RNA) where: Base-Base interactions energy: -435.972 where: short stacking energy: -169.055 Base-Backbone interact. energy: -0.001 local terms energy: -149.561609 where: bonds (distance) C4'-P energy: -14.274 bonds (distance) P-C4' energy: -27.952 flat angles C4'-P-C4' energy: -34.121 flat angles P-C4'-P energy: -22.570 tors. eta vs tors. theta energy: -50.644 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.940 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -583.787839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.787839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.115153 (E_RNA) where: Base-Base interactions energy: -434.211 where: short stacking energy: -162.922 Base-Backbone interact. energy: -0.000 local terms energy: -149.903265 where: bonds (distance) C4'-P energy: -25.909 bonds (distance) P-C4' energy: -18.323 flat angles C4'-P-C4' energy: -31.960 flat angles P-C4'-P energy: -23.555 tors. eta vs tors. theta energy: -50.156 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -572.337106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.337106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.875961 (E_RNA) where: Base-Base interactions energy: -415.259 where: short stacking energy: -162.510 Base-Backbone interact. energy: -0.001 local terms energy: -157.615887 where: bonds (distance) C4'-P energy: -25.675 bonds (distance) P-C4' energy: -31.106 flat angles C4'-P-C4' energy: -30.141 flat angles P-C4'-P energy: -23.620 tors. eta vs tors. theta energy: -47.074 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: 1 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -552.180800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.180800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.561184 (E_RNA) where: Base-Base interactions energy: -397.893 where: short stacking energy: -149.642 Base-Backbone interact. energy: -0.023 local terms energy: -154.644758 where: bonds (distance) C4'-P energy: -23.120 bonds (distance) P-C4' energy: -24.235 flat angles C4'-P-C4' energy: -34.766 flat angles P-C4'-P energy: -26.661 tors. eta vs tors. theta energy: -45.862 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: 3 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -556.040201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.040201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.270287 (E_RNA) where: Base-Base interactions energy: -430.387 where: short stacking energy: -161.017 Base-Backbone interact. energy: -0.003 local terms energy: -125.880679 where: bonds (distance) C4'-P energy: -14.020 bonds (distance) P-C4' energy: -28.039 flat angles C4'-P-C4' energy: -24.797 flat angles P-C4'-P energy: -12.319 tors. eta vs tors. theta energy: -46.706 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: 10, replica: 2 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -553.798247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.798247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.134690 (E_RNA) where: Base-Base interactions energy: -414.708 where: short stacking energy: -158.465 Base-Backbone interact. energy: -0.005 local terms energy: -139.420988 where: bonds (distance) C4'-P energy: -22.189 bonds (distance) P-C4' energy: -24.007 flat angles C4'-P-C4' energy: -23.842 flat angles P-C4'-P energy: -22.598 tors. eta vs tors. theta energy: -46.785 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -607.754134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.754134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.960857 (E_RNA) where: Base-Base interactions energy: -444.751 where: short stacking energy: -166.937 Base-Backbone interact. energy: -0.001 local terms energy: -163.209228 where: bonds (distance) C4'-P energy: -24.148 bonds (distance) P-C4' energy: -30.754 flat angles C4'-P-C4' energy: -32.049 flat angles P-C4'-P energy: -25.721 tors. eta vs tors. theta energy: -50.537 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -609.068831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.068831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.367100 (E_RNA) where: Base-Base interactions energy: -440.993 where: short stacking energy: -172.578 Base-Backbone interact. energy: -0.000 local terms energy: -168.374136 where: bonds (distance) C4'-P energy: -30.902 bonds (distance) P-C4' energy: -27.131 flat angles C4'-P-C4' energy: -32.528 flat angles P-C4'-P energy: -27.883 tors. eta vs tors. theta energy: -49.931 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: 3, replica: 7 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -594.777846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.777846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.914313 (E_RNA) where: Base-Base interactions energy: -436.733 where: short stacking energy: -168.237 Base-Backbone interact. energy: -0.001 local terms energy: -158.181104 where: bonds (distance) C4'-P energy: -27.103 bonds (distance) P-C4' energy: -21.123 flat angles C4'-P-C4' energy: -31.883 flat angles P-C4'-P energy: -25.745 tors. eta vs tors. theta energy: -52.328 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: 10 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -586.184482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.184482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.291700 (E_RNA) where: Base-Base interactions energy: -432.062 where: short stacking energy: -169.572 Base-Backbone interact. energy: -0.001 local terms energy: -154.228650 where: bonds (distance) C4'-P energy: -19.219 bonds (distance) P-C4' energy: -28.245 flat angles C4'-P-C4' energy: -34.517 flat angles P-C4'-P energy: -21.318 tors. eta vs tors. theta energy: -50.928 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -588.469654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.469654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.834455 (E_RNA) where: Base-Base interactions energy: -429.896 where: short stacking energy: -166.088 Base-Backbone interact. energy: -0.006 local terms energy: -158.932498 where: bonds (distance) C4'-P energy: -28.495 bonds (distance) P-C4' energy: -29.098 flat angles C4'-P-C4' energy: -27.263 flat angles P-C4'-P energy: -24.280 tors. eta vs tors. theta energy: -49.796 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -579.830450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.830450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.067228 (E_RNA) where: Base-Base interactions energy: -433.170 where: short stacking energy: -169.255 Base-Backbone interact. energy: -0.033 local terms energy: -146.864758 where: bonds (distance) C4'-P energy: -26.422 bonds (distance) P-C4' energy: -27.024 flat angles C4'-P-C4' energy: -24.721 flat angles P-C4'-P energy: -21.787 tors. eta vs tors. theta energy: -46.911 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -574.186830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.186830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.384870 (E_RNA) where: Base-Base interactions energy: -431.751 where: short stacking energy: -161.988 Base-Backbone interact. energy: -0.239 local terms energy: -142.394512 where: bonds (distance) C4'-P energy: -19.938 bonds (distance) P-C4' energy: -19.307 flat angles C4'-P-C4' energy: -29.471 flat angles P-C4'-P energy: -27.133 tors. eta vs tors. theta energy: -46.546 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -550.273966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.273966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.018904 (E_RNA) where: Base-Base interactions energy: -412.217 where: short stacking energy: -160.987 Base-Backbone interact. energy: -0.158 local terms energy: -139.300717 where: bonds (distance) C4'-P energy: -15.988 bonds (distance) P-C4' energy: -17.049 flat angles C4'-P-C4' energy: -32.487 flat angles P-C4'-P energy: -23.000 tors. eta vs tors. theta energy: -50.777 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.656 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -557.630529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.630529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.071888 (E_RNA) where: Base-Base interactions energy: -416.861 where: short stacking energy: -162.389 Base-Backbone interact. energy: -0.002 local terms energy: -141.404240 where: bonds (distance) C4'-P energy: -22.843 bonds (distance) P-C4' energy: -22.812 flat angles C4'-P-C4' energy: -29.803 flat angles P-C4'-P energy: -16.178 tors. eta vs tors. theta energy: -49.768 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -549.224245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.224245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.467633 (E_RNA) where: Base-Base interactions energy: -415.495 where: short stacking energy: -157.672 Base-Backbone interact. energy: -0.002 local terms energy: -133.970196 where: bonds (distance) C4'-P energy: -21.171 bonds (distance) P-C4' energy: -21.308 flat angles C4'-P-C4' energy: -24.236 flat angles P-C4'-P energy: -19.781 tors. eta vs tors. theta energy: -47.474 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -609.922507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.922507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.056061 (E_RNA) where: Base-Base interactions energy: -447.220 where: short stacking energy: -177.811 Base-Backbone interact. energy: -0.000 local terms energy: -162.835790 where: bonds (distance) C4'-P energy: -24.744 bonds (distance) P-C4' energy: -25.434 flat angles C4'-P-C4' energy: -33.685 flat angles P-C4'-P energy: -29.434 tors. eta vs tors. theta energy: -49.540 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -608.166441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.166441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.324845 (E_RNA) where: Base-Base interactions energy: -438.895 where: short stacking energy: -170.172 Base-Backbone interact. energy: -0.001 local terms energy: -169.428943 where: bonds (distance) C4'-P energy: -24.222 bonds (distance) P-C4' energy: -30.798 flat angles C4'-P-C4' energy: -32.875 flat angles P-C4'-P energy: -28.565 tors. eta vs tors. theta energy: -52.968 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -602.155245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.155245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.608978 (E_RNA) where: Base-Base interactions energy: -434.216 where: short stacking energy: -170.416 Base-Backbone interact. energy: -0.041 local terms energy: -168.351065 where: bonds (distance) C4'-P energy: -28.876 bonds (distance) P-C4' energy: -29.636 flat angles C4'-P-C4' energy: -32.669 flat angles P-C4'-P energy: -24.904 tors. eta vs tors. theta energy: -52.266 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -582.799584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.799584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.973559 (E_RNA) where: Base-Base interactions energy: -426.679 where: short stacking energy: -164.895 Base-Backbone interact. energy: -0.002 local terms energy: -156.291933 where: bonds (distance) C4'-P energy: -27.043 bonds (distance) P-C4' energy: -30.479 flat angles C4'-P-C4' energy: -28.780 flat angles P-C4'-P energy: -21.040 tors. eta vs tors. theta energy: -48.951 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -588.780424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.780424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.047990 (E_RNA) where: Base-Base interactions energy: -432.934 where: short stacking energy: -170.289 Base-Backbone interact. energy: 0.067 local terms energy: -156.181061 where: bonds (distance) C4'-P energy: -27.558 bonds (distance) P-C4' energy: -28.925 flat angles C4'-P-C4' energy: -30.472 flat angles P-C4'-P energy: -22.266 tors. eta vs tors. theta energy: -46.960 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: 6 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -573.416548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.416548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.602635 (E_RNA) where: Base-Base interactions energy: -417.493 where: short stacking energy: -165.984 Base-Backbone interact. energy: -0.161 local terms energy: -156.022809 where: bonds (distance) C4'-P energy: -26.805 bonds (distance) P-C4' energy: -27.107 flat angles C4'-P-C4' energy: -32.143 flat angles P-C4'-P energy: -19.807 tors. eta vs tors. theta energy: -50.161 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -558.087090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.087090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.316180 (E_RNA) where: Base-Base interactions energy: -403.396 where: short stacking energy: -158.237 Base-Backbone interact. energy: -0.307 local terms energy: -154.612946 where: bonds (distance) C4'-P energy: -23.701 bonds (distance) P-C4' energy: -26.726 flat angles C4'-P-C4' energy: -32.652 flat angles P-C4'-P energy: -22.983 tors. eta vs tors. theta energy: -48.551 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: 8, replica: 8 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -559.098795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.098795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.568178 (E_RNA) where: Base-Base interactions energy: -409.817 where: short stacking energy: -161.109 Base-Backbone interact. energy: -0.419 local terms energy: -149.332784 where: bonds (distance) C4'-P energy: -14.173 bonds (distance) P-C4' energy: -35.763 flat angles C4'-P-C4' energy: -24.852 flat angles P-C4'-P energy: -27.045 tors. eta vs tors. theta energy: -47.500 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -563.078931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.078931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.235083 (E_RNA) where: Base-Base interactions energy: -425.661 where: short stacking energy: -167.817 Base-Backbone interact. energy: -0.002 local terms energy: -137.572560 where: bonds (distance) C4'-P energy: -16.043 bonds (distance) P-C4' energy: -22.560 flat angles C4'-P-C4' energy: -27.533 flat angles P-C4'-P energy: -24.116 tors. eta vs tors. theta energy: -47.320 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: 10, replica: 1 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -543.389802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.389802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.740615 (E_RNA) where: Base-Base interactions energy: -414.883 where: short stacking energy: -160.136 Base-Backbone interact. energy: -0.008 local terms energy: -130.581308 where: bonds (distance) C4'-P energy: -21.616 bonds (distance) P-C4' energy: -16.291 flat angles C4'-P-C4' energy: -27.992 flat angles P-C4'-P energy: -15.673 tors. eta vs tors. theta energy: -49.009 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.732 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -609.988612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.988612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.197165 (E_RNA) where: Base-Base interactions energy: -439.034 where: short stacking energy: -171.718 Base-Backbone interact. energy: -0.001 local terms energy: -171.162019 where: bonds (distance) C4'-P energy: -32.987 bonds (distance) P-C4' energy: -29.244 flat angles C4'-P-C4' energy: -34.051 flat angles P-C4'-P energy: -25.133 tors. eta vs tors. theta energy: -49.746 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -601.452104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.452104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.694198 (E_RNA) where: Base-Base interactions energy: -443.591 where: short stacking energy: -173.607 Base-Backbone interact. energy: -0.122 local terms energy: -157.980885 where: bonds (distance) C4'-P energy: -29.299 bonds (distance) P-C4' energy: -17.721 flat angles C4'-P-C4' energy: -33.673 flat angles P-C4'-P energy: -25.488 tors. eta vs tors. theta energy: -51.800 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -595.938674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.938674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.287937 (E_RNA) where: Base-Base interactions energy: -439.215 where: short stacking energy: -172.664 Base-Backbone interact. energy: -0.002 local terms energy: -157.070837 where: bonds (distance) C4'-P energy: -25.989 bonds (distance) P-C4' energy: -24.483 flat angles C4'-P-C4' energy: -33.158 flat angles P-C4'-P energy: -24.785 tors. eta vs tors. theta energy: -48.656 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -588.824734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.824734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.524360 (E_RNA) where: Base-Base interactions energy: -437.828 where: short stacking energy: -170.806 Base-Backbone interact. energy: -0.001 local terms energy: -151.695321 where: bonds (distance) C4'-P energy: -20.108 bonds (distance) P-C4' energy: -29.093 flat angles C4'-P-C4' energy: -31.697 flat angles P-C4'-P energy: -22.256 tors. eta vs tors. theta energy: -48.541 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -582.423102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.423102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.583188 (E_RNA) where: Base-Base interactions energy: -432.891 where: short stacking energy: -160.008 Base-Backbone interact. energy: -0.004 local terms energy: -150.204472 where: bonds (distance) C4'-P energy: -19.477 bonds (distance) P-C4' energy: -23.610 flat angles C4'-P-C4' energy: -34.174 flat angles P-C4'-P energy: -23.249 tors. eta vs tors. theta energy: -49.695 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.517 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -571.187108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.187108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.407540 (E_RNA) where: Base-Base interactions energy: -420.130 where: short stacking energy: -162.099 Base-Backbone interact. energy: -0.239 local terms energy: -153.139195 where: bonds (distance) C4'-P energy: -22.439 bonds (distance) P-C4' energy: -26.137 flat angles C4'-P-C4' energy: -31.022 flat angles P-C4'-P energy: -24.306 tors. eta vs tors. theta energy: -49.235 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.101 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -566.954597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.954597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.559088 (E_RNA) where: Base-Base interactions energy: -421.006 where: short stacking energy: -160.412 Base-Backbone interact. energy: -0.049 local terms energy: -146.503922 where: bonds (distance) C4'-P energy: -18.803 bonds (distance) P-C4' energy: -26.967 flat angles C4'-P-C4' energy: -29.605 flat angles P-C4'-P energy: -22.751 tors. eta vs tors. theta energy: -48.377 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -549.068226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.068226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.469053 (E_RNA) where: Base-Base interactions energy: -411.048 where: short stacking energy: -156.227 Base-Backbone interact. energy: -0.007 local terms energy: -138.642587 where: bonds (distance) C4'-P energy: -27.091 bonds (distance) P-C4' energy: -28.654 flat angles C4'-P-C4' energy: -19.462 flat angles P-C4'-P energy: -17.494 tors. eta vs tors. theta energy: -45.941 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -550.088317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.088317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.390139 (E_RNA) where: Base-Base interactions energy: -401.685 where: short stacking energy: -153.090 Base-Backbone interact. energy: -0.002 local terms energy: -148.703096 where: bonds (distance) C4'-P energy: -25.213 bonds (distance) P-C4' energy: -26.181 flat angles C4'-P-C4' energy: -30.461 flat angles P-C4'-P energy: -16.637 tors. eta vs tors. theta energy: -50.211 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: 10, replica: 1 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -546.458631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.458631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.750560 (E_RNA) where: Base-Base interactions energy: -413.813 where: short stacking energy: -158.032 Base-Backbone interact. energy: -0.005 local terms energy: -132.932625 where: bonds (distance) C4'-P energy: -21.463 bonds (distance) P-C4' energy: -20.048 flat angles C4'-P-C4' energy: -21.899 flat angles P-C4'-P energy: -20.530 tors. eta vs tors. theta energy: -48.992 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -610.443944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.443944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.594330 (E_RNA) where: Base-Base interactions energy: -451.767 where: short stacking energy: -179.476 Base-Backbone interact. energy: -0.041 local terms energy: -158.785795 where: bonds (distance) C4'-P energy: -23.666 bonds (distance) P-C4' energy: -27.668 flat angles C4'-P-C4' energy: -34.421 flat angles P-C4'-P energy: -22.811 tors. eta vs tors. theta energy: -50.219 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -601.904638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.904638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.043370 (E_RNA) where: Base-Base interactions energy: -444.336 where: short stacking energy: -169.905 Base-Backbone interact. energy: -0.001 local terms energy: -157.706121 where: bonds (distance) C4'-P energy: -24.280 bonds (distance) P-C4' energy: -26.490 flat angles C4'-P-C4' energy: -30.448 flat angles P-C4'-P energy: -26.353 tors. eta vs tors. theta energy: -50.136 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: 5 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -596.609125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.609125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.881627 (E_RNA) where: Base-Base interactions energy: -436.519 where: short stacking energy: -166.334 Base-Backbone interact. energy: -0.000 local terms energy: -160.362753 where: bonds (distance) C4'-P energy: -22.802 bonds (distance) P-C4' energy: -33.409 flat angles C4'-P-C4' energy: -28.963 flat angles P-C4'-P energy: -24.959 tors. eta vs tors. theta energy: -50.230 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: 7 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -585.463762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.463762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.492923 (E_RNA) where: Base-Base interactions energy: -436.079 where: short stacking energy: -169.169 Base-Backbone interact. energy: -0.001 local terms energy: -149.412941 where: bonds (distance) C4'-P energy: -22.099 bonds (distance) P-C4' energy: -24.703 flat angles C4'-P-C4' energy: -31.906 flat angles P-C4'-P energy: -22.299 tors. eta vs tors. theta energy: -48.407 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -580.640686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.640686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.932773 (E_RNA) where: Base-Base interactions energy: -434.429 where: short stacking energy: -166.546 Base-Backbone interact. energy: -0.012 local terms energy: -147.939557 where: bonds (distance) C4'-P energy: -23.493 bonds (distance) P-C4' energy: -21.918 flat angles C4'-P-C4' energy: -27.567 flat angles P-C4'-P energy: -24.143 tors. eta vs tors. theta energy: -50.819 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.447 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -581.856504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.856504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.031702 (E_RNA) where: Base-Base interactions energy: -431.657 where: short stacking energy: -165.565 Base-Backbone interact. energy: -0.001 local terms energy: -150.373810 where: bonds (distance) C4'-P energy: -17.674 bonds (distance) P-C4' energy: -28.501 flat angles C4'-P-C4' energy: -29.277 flat angles P-C4'-P energy: -24.861 tors. eta vs tors. theta energy: -50.061 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -569.329625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.329625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.617120 (E_RNA) where: Base-Base interactions energy: -420.164 where: short stacking energy: -159.364 Base-Backbone interact. energy: -0.003 local terms energy: -149.450468 where: bonds (distance) C4'-P energy: -27.779 bonds (distance) P-C4' energy: -17.248 flat angles C4'-P-C4' energy: -30.293 flat angles P-C4'-P energy: -23.042 tors. eta vs tors. theta energy: -51.089 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: 2 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -555.122275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.122275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.365857 (E_RNA) where: Base-Base interactions energy: -416.359 where: short stacking energy: -159.852 Base-Backbone interact. energy: -0.003 local terms energy: -139.003395 where: bonds (distance) C4'-P energy: -20.349 bonds (distance) P-C4' energy: -21.197 flat angles C4'-P-C4' energy: -29.339 flat angles P-C4'-P energy: -21.235 tors. eta vs tors. theta energy: -46.883 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -565.340849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.340849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.020270 (E_RNA) where: Base-Base interactions energy: -417.876 where: short stacking energy: -160.715 Base-Backbone interact. energy: -0.001 local terms energy: -148.142730 where: bonds (distance) C4'-P energy: -25.093 bonds (distance) P-C4' energy: -18.196 flat angles C4'-P-C4' energy: -32.729 flat angles P-C4'-P energy: -23.589 tors. eta vs tors. theta energy: -48.535 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: 1 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -538.750121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.750121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.246624 (E_RNA) where: Base-Base interactions energy: -409.554 where: short stacking energy: -153.784 Base-Backbone interact. energy: -0.292 local terms energy: -129.400853 where: bonds (distance) C4'-P energy: -16.389 bonds (distance) P-C4' energy: -25.577 flat angles C4'-P-C4' energy: -26.516 flat angles P-C4'-P energy: -14.912 tors. eta vs tors. theta energy: -46.007 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: 1, replica: 4 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -605.885841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.885841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.334629 (E_RNA) where: Base-Base interactions energy: -437.164 where: short stacking energy: -171.660 Base-Backbone interact. energy: -0.002 local terms energy: -169.168224 where: bonds (distance) C4'-P energy: -29.547 bonds (distance) P-C4' energy: -33.679 flat angles C4'-P-C4' energy: -33.317 flat angles P-C4'-P energy: -20.478 tors. eta vs tors. theta energy: -52.147 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: 2, replica: 9 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -606.159455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.159455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.201806 (E_RNA) where: Base-Base interactions energy: -438.635 where: short stacking energy: -166.933 Base-Backbone interact. energy: -0.157 local terms energy: -167.409877 where: bonds (distance) C4'-P energy: -25.427 bonds (distance) P-C4' energy: -34.286 flat angles C4'-P-C4' energy: -34.453 flat angles P-C4'-P energy: -23.435 tors. eta vs tors. theta energy: -49.809 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -592.963826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.963826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.430160 (E_RNA) where: Base-Base interactions energy: -441.279 where: short stacking energy: -169.873 Base-Backbone interact. energy: -0.043 local terms energy: -152.107822 where: bonds (distance) C4'-P energy: -20.960 bonds (distance) P-C4' energy: -21.363 flat angles C4'-P-C4' energy: -34.048 flat angles P-C4'-P energy: -24.470 tors. eta vs tors. theta energy: -51.267 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -586.390806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.390806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.609161 (E_RNA) where: Base-Base interactions energy: -436.605 where: short stacking energy: -164.863 Base-Backbone interact. energy: -0.001 local terms energy: -150.170262 where: bonds (distance) C4'-P energy: -26.036 bonds (distance) P-C4' energy: -24.567 flat angles C4'-P-C4' energy: -28.249 flat angles P-C4'-P energy: -21.736 tors. eta vs tors. theta energy: -49.582 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -592.170104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.170104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.655143 (E_RNA) where: Base-Base interactions energy: -438.518 where: short stacking energy: -169.394 Base-Backbone interact. energy: -0.000 local terms energy: -154.136909 where: bonds (distance) C4'-P energy: -18.198 bonds (distance) P-C4' energy: -29.011 flat angles C4'-P-C4' energy: -33.079 flat angles P-C4'-P energy: -25.459 tors. eta vs tors. theta energy: -48.390 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: 6 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -575.585463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.585463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.949477 (E_RNA) where: Base-Base interactions energy: -424.440 where: short stacking energy: -161.855 Base-Backbone interact. energy: -0.004 local terms energy: -151.615007 where: bonds (distance) C4'-P energy: -28.635 bonds (distance) P-C4' energy: -26.259 flat angles C4'-P-C4' energy: -27.963 flat angles P-C4'-P energy: -21.218 tors. eta vs tors. theta energy: -47.540 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -582.878954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.878954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.429510 (E_RNA) where: Base-Base interactions energy: -439.901 where: short stacking energy: -172.696 Base-Backbone interact. energy: -0.004 local terms energy: -143.524083 where: bonds (distance) C4'-P energy: -19.820 bonds (distance) P-C4' energy: -28.356 flat angles C4'-P-C4' energy: -27.775 flat angles P-C4'-P energy: -18.761 tors. eta vs tors. theta energy: -48.813 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -562.825120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.825120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.964794 (E_RNA) where: Base-Base interactions energy: -407.192 where: short stacking energy: -160.273 Base-Backbone interact. energy: -0.003 local terms energy: -157.478483 where: bonds (distance) C4'-P energy: -25.357 bonds (distance) P-C4' energy: -32.110 flat angles C4'-P-C4' energy: -28.215 flat angles P-C4'-P energy: -22.535 tors. eta vs tors. theta energy: -49.261 Dist. restrs. and SS energy: 1.140 (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: 2 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -537.803821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.803821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.294529 (E_RNA) where: Base-Base interactions energy: -402.093 where: short stacking energy: -151.595 Base-Backbone interact. energy: -0.001 local terms energy: -136.200079 where: bonds (distance) C4'-P energy: -19.866 bonds (distance) P-C4' energy: -27.069 flat angles C4'-P-C4' energy: -26.835 flat angles P-C4'-P energy: -16.046 tors. eta vs tors. theta energy: -46.384 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -544.883539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.883539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.820450 (E_RNA) where: Base-Base interactions energy: -403.926 where: short stacking energy: -155.798 Base-Backbone interact. energy: 0.484 local terms energy: -144.475273 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -22.999 flat angles C4'-P-C4' energy: -28.347 flat angles P-C4'-P energy: -22.034 tors. eta vs tors. theta energy: -45.724 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.097 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -608.786738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.786738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.297493 (E_RNA) where: Base-Base interactions energy: -442.439 where: short stacking energy: -169.771 Base-Backbone interact. energy: -0.042 local terms energy: -166.815973 where: bonds (distance) C4'-P energy: -29.374 bonds (distance) P-C4' energy: -29.063 flat angles C4'-P-C4' energy: -31.545 flat angles P-C4'-P energy: -26.003 tors. eta vs tors. theta energy: -50.832 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -606.605618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.605618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.010589 (E_RNA) where: Base-Base interactions energy: -443.643 where: short stacking energy: -171.579 Base-Backbone interact. energy: -0.001 local terms energy: -163.366832 where: bonds (distance) C4'-P energy: -30.222 bonds (distance) P-C4' energy: -27.929 flat angles C4'-P-C4' energy: -34.599 flat angles P-C4'-P energy: -22.260 tors. eta vs tors. theta energy: -48.357 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: 5 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -592.531470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.531470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.716373 (E_RNA) where: Base-Base interactions energy: -442.595 where: short stacking energy: -169.043 Base-Backbone interact. energy: -0.575 local terms energy: -149.546109 where: bonds (distance) C4'-P energy: -30.760 bonds (distance) P-C4' energy: -22.211 flat angles C4'-P-C4' energy: -29.107 flat angles P-C4'-P energy: -19.059 tors. eta vs tors. theta energy: -48.408 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: 3 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -595.200222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.200222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.308803 (E_RNA) where: Base-Base interactions energy: -430.704 where: short stacking energy: -166.065 Base-Backbone interact. energy: -0.008 local terms energy: -164.596465 where: bonds (distance) C4'-P energy: -27.720 bonds (distance) P-C4' energy: -29.294 flat angles C4'-P-C4' energy: -33.435 flat angles P-C4'-P energy: -22.981 tors. eta vs tors. theta energy: -51.167 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -591.153483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.153483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.415430 (E_RNA) where: Base-Base interactions energy: -427.752 where: short stacking energy: -166.707 Base-Backbone interact. energy: -0.001 local terms energy: -163.662382 where: bonds (distance) C4'-P energy: -26.979 bonds (distance) P-C4' energy: -27.811 flat angles C4'-P-C4' energy: -31.015 flat angles P-C4'-P energy: -26.875 tors. eta vs tors. theta energy: -50.982 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -579.939095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.939095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.070325 (E_RNA) where: Base-Base interactions energy: -430.972 where: short stacking energy: -168.746 Base-Backbone interact. energy: -0.003 local terms energy: -149.404580 where: bonds (distance) C4'-P energy: -23.859 bonds (distance) P-C4' energy: -22.937 flat angles C4'-P-C4' energy: -29.106 flat angles P-C4'-P energy: -22.934 tors. eta vs tors. theta energy: -50.568 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -567.386474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.386474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.631998 (E_RNA) where: Base-Base interactions energy: -420.931 where: short stacking energy: -159.483 Base-Backbone interact. energy: -0.001 local terms energy: -146.700394 where: bonds (distance) C4'-P energy: -18.439 bonds (distance) P-C4' energy: -22.377 flat angles C4'-P-C4' energy: -29.669 flat angles P-C4'-P energy: -25.037 tors. eta vs tors. theta energy: -51.179 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -564.178735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.178735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.643890 (E_RNA) where: Base-Base interactions energy: -416.566 where: short stacking energy: -162.212 Base-Backbone interact. energy: -0.123 local terms energy: -148.014770 where: bonds (distance) C4'-P energy: -22.910 bonds (distance) P-C4' energy: -24.658 flat angles C4'-P-C4' energy: -29.107 flat angles P-C4'-P energy: -23.968 tors. eta vs tors. theta energy: -47.373 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -534.318370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.318370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.764163 (E_RNA) where: Base-Base interactions energy: -406.754 where: short stacking energy: -159.750 Base-Backbone interact. energy: -0.005 local terms energy: -128.004807 where: bonds (distance) C4'-P energy: -20.827 bonds (distance) P-C4' energy: -16.814 flat angles C4'-P-C4' energy: -27.067 flat angles P-C4'-P energy: -16.612 tors. eta vs tors. theta energy: -46.685 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: 10, replica: 1 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -557.576925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.576925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.981232 (E_RNA) where: Base-Base interactions energy: -412.699 where: short stacking energy: -160.906 Base-Backbone interact. energy: -0.578 local terms energy: -146.301656 where: bonds (distance) C4'-P energy: -14.296 bonds (distance) P-C4' energy: -27.887 flat angles C4'-P-C4' energy: -29.701 flat angles P-C4'-P energy: -26.296 tors. eta vs tors. theta energy: -48.123 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.598 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -608.229645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.229645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.510918 (E_RNA) where: Base-Base interactions energy: -450.650 where: short stacking energy: -177.510 Base-Backbone interact. energy: -0.002 local terms energy: -157.858287 where: bonds (distance) C4'-P energy: -26.595 bonds (distance) P-C4' energy: -26.219 flat angles C4'-P-C4' energy: -32.396 flat angles P-C4'-P energy: -22.815 tors. eta vs tors. theta energy: -49.833 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -613.035585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.035585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.303328 (E_RNA) where: Base-Base interactions energy: -447.022 where: short stacking energy: -173.946 Base-Backbone interact. energy: -0.002 local terms energy: -166.279476 where: bonds (distance) C4'-P energy: -29.482 bonds (distance) P-C4' energy: -27.188 flat angles C4'-P-C4' energy: -27.516 flat angles P-C4'-P energy: -28.487 tors. eta vs tors. theta energy: -53.608 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -595.515503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.515503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.022736 (E_RNA) where: Base-Base interactions energy: -435.650 where: short stacking energy: -168.263 Base-Backbone interact. energy: -0.001 local terms energy: -160.584807 where: bonds (distance) C4'-P energy: -28.057 bonds (distance) P-C4' energy: -26.847 flat angles C4'-P-C4' energy: -33.106 flat angles P-C4'-P energy: -22.447 tors. eta vs tors. theta energy: -50.128 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -605.518622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.518622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.610527 (E_RNA) where: Base-Base interactions energy: -434.522 where: short stacking energy: -164.052 Base-Backbone interact. energy: 0.035 local terms energy: -171.122787 where: bonds (distance) C4'-P energy: -27.522 bonds (distance) P-C4' energy: -32.710 flat angles C4'-P-C4' energy: -31.314 flat angles P-C4'-P energy: -27.653 tors. eta vs tors. theta energy: -51.923 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -580.546373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.546373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.037059 (E_RNA) where: Base-Base interactions energy: -434.116 where: short stacking energy: -169.811 Base-Backbone interact. energy: -0.333 local terms energy: -146.588253 where: bonds (distance) C4'-P energy: -23.426 bonds (distance) P-C4' energy: -23.840 flat angles C4'-P-C4' energy: -31.429 flat angles P-C4'-P energy: -20.120 tors. eta vs tors. theta energy: -47.774 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -582.925588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.925588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.452464 (E_RNA) where: Base-Base interactions energy: -430.085 where: short stacking energy: -168.750 Base-Backbone interact. energy: -0.000 local terms energy: -153.367479 where: bonds (distance) C4'-P energy: -26.015 bonds (distance) P-C4' energy: -24.250 flat angles C4'-P-C4' energy: -32.390 flat angles P-C4'-P energy: -21.909 tors. eta vs tors. theta energy: -48.804 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -577.537973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.537973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.732688 (E_RNA) where: Base-Base interactions energy: -423.665 where: short stacking energy: -166.069 Base-Backbone interact. energy: -0.160 local terms energy: -154.126038 where: bonds (distance) C4'-P energy: -25.686 bonds (distance) P-C4' energy: -30.650 flat angles C4'-P-C4' energy: -30.357 flat angles P-C4'-P energy: -18.972 tors. eta vs tors. theta energy: -48.462 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.218 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -568.037854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.037854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.778407 (E_RNA) where: Base-Base interactions energy: -418.069 where: short stacking energy: -157.980 Base-Backbone interact. energy: -0.001 local terms energy: -150.708418 where: bonds (distance) C4'-P energy: -24.281 bonds (distance) P-C4' energy: -25.069 flat angles C4'-P-C4' energy: -29.700 flat angles P-C4'-P energy: -24.637 tors. eta vs tors. theta energy: -47.021 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -545.984754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.984754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.558946 (E_RNA) where: Base-Base interactions energy: -397.288 where: short stacking energy: -149.459 Base-Backbone interact. energy: -0.164 local terms energy: -149.233662 where: bonds (distance) C4'-P energy: -26.738 bonds (distance) P-C4' energy: -23.396 flat angles C4'-P-C4' energy: -27.398 flat angles P-C4'-P energy: -23.643 tors. eta vs tors. theta energy: -48.059 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -545.870177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.870177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.707007 (E_RNA) where: Base-Base interactions energy: -411.325 where: short stacking energy: -161.078 Base-Backbone interact. energy: -0.070 local terms energy: -136.458748 where: bonds (distance) C4'-P energy: -25.967 bonds (distance) P-C4' energy: -16.092 flat angles C4'-P-C4' energy: -28.969 flat angles P-C4'-P energy: -16.014 tors. eta vs tors. theta energy: -49.417 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.147 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -616.884011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.884011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.033593 (E_RNA) where: Base-Base interactions energy: -444.082 where: short stacking energy: -172.745 Base-Backbone interact. energy: -0.014 local terms energy: -172.937210 where: bonds (distance) C4'-P energy: -29.213 bonds (distance) P-C4' energy: -31.831 flat angles C4'-P-C4' energy: -33.698 flat angles P-C4'-P energy: -28.229 tors. eta vs tors. theta energy: -49.965 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -600.509934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.509934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.704560 (E_RNA) where: Base-Base interactions energy: -443.128 where: short stacking energy: -170.296 Base-Backbone interact. energy: -0.198 local terms energy: -157.378479 where: bonds (distance) C4'-P energy: -28.114 bonds (distance) P-C4' energy: -27.242 flat angles C4'-P-C4' energy: -29.306 flat angles P-C4'-P energy: -23.274 tors. eta vs tors. theta energy: -49.441 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: 296 Temperature: 1.000000 Total energy: -593.241632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.241632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.332738 (E_RNA) where: Base-Base interactions energy: -443.275 where: short stacking energy: -174.142 Base-Backbone interact. energy: -0.042 local terms energy: -150.015841 where: bonds (distance) C4'-P energy: -25.679 bonds (distance) P-C4' energy: -16.883 flat angles C4'-P-C4' energy: -33.592 flat angles P-C4'-P energy: -23.706 tors. eta vs tors. theta energy: -50.157 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -584.680948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.680948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.973551 (E_RNA) where: Base-Base interactions energy: -431.285 where: short stacking energy: -164.374 Base-Backbone interact. energy: -0.001 local terms energy: -153.687943 where: bonds (distance) C4'-P energy: -26.519 bonds (distance) P-C4' energy: -26.719 flat angles C4'-P-C4' energy: -29.080 flat angles P-C4'-P energy: -22.935 tors. eta vs tors. theta energy: -48.434 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: 3 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -577.123880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.123880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.295800 (E_RNA) where: Base-Base interactions energy: -436.825 where: short stacking energy: -165.138 Base-Backbone interact. energy: -0.001 local terms energy: -140.469519 where: bonds (distance) C4'-P energy: -21.931 bonds (distance) P-C4' energy: -18.903 flat angles C4'-P-C4' energy: -26.476 flat angles P-C4'-P energy: -23.818 tors. eta vs tors. theta energy: -49.341 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -581.539462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.539462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.711177 (E_RNA) where: Base-Base interactions energy: -427.513 where: short stacking energy: -163.330 Base-Backbone interact. energy: -0.002 local terms energy: -154.196495 where: bonds (distance) C4'-P energy: -26.157 bonds (distance) P-C4' energy: -26.907 flat angles C4'-P-C4' energy: -29.505 flat angles P-C4'-P energy: -22.773 tors. eta vs tors. theta energy: -48.854 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -567.161865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.161865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.396854 (E_RNA) where: Base-Base interactions energy: -427.967 where: short stacking energy: -165.592 Base-Backbone interact. energy: -0.002 local terms energy: -139.428394 where: bonds (distance) C4'-P energy: -25.186 bonds (distance) P-C4' energy: -11.285 flat angles C4'-P-C4' energy: -31.277 flat angles P-C4'-P energy: -23.226 tors. eta vs tors. theta energy: -48.455 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: 6 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -562.296724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.296724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.696985 (E_RNA) where: Base-Base interactions energy: -415.115 where: short stacking energy: -159.216 Base-Backbone interact. energy: -0.001 local terms energy: -147.581275 where: bonds (distance) C4'-P energy: -22.621 bonds (distance) P-C4' energy: -26.367 flat angles C4'-P-C4' energy: -28.717 flat angles P-C4'-P energy: -22.301 tors. eta vs tors. theta energy: -47.574 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -540.854607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.854607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.122895 (E_RNA) where: Base-Base interactions energy: -402.968 where: short stacking energy: -148.909 Base-Backbone interact. energy: -0.052 local terms energy: -140.529621 where: bonds (distance) C4'-P energy: -19.916 bonds (distance) P-C4' energy: -20.912 flat angles C4'-P-C4' energy: -30.845 flat angles P-C4'-P energy: -20.770 tors. eta vs tors. theta energy: -48.085 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.426 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -547.380834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.380834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.735670 (E_RNA) where: Base-Base interactions energy: -412.711 where: short stacking energy: -153.247 Base-Backbone interact. energy: -0.004 local terms energy: -135.020603 where: bonds (distance) C4'-P energy: -22.906 bonds (distance) P-C4' energy: -24.742 flat angles C4'-P-C4' energy: -24.754 flat angles P-C4'-P energy: -18.344 tors. eta vs tors. theta energy: -44.275 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -610.460078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.460078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.702366 (E_RNA) where: Base-Base interactions energy: -444.214 where: short stacking energy: -171.544 Base-Backbone interact. energy: -0.000 local terms energy: -166.487985 where: bonds (distance) C4'-P energy: -27.070 bonds (distance) P-C4' energy: -30.045 flat angles C4'-P-C4' energy: -34.351 flat angles P-C4'-P energy: -25.877 tors. eta vs tors. theta energy: -49.146 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: 297 Temperature: 0.950000 Total energy: -609.578738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.578738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.622150 (E_RNA) where: Base-Base interactions energy: -441.930 where: short stacking energy: -173.296 Base-Backbone interact. energy: -0.295 local terms energy: -167.396648 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -34.582 flat angles C4'-P-C4' energy: -35.555 flat angles P-C4'-P energy: -24.843 tors. eta vs tors. theta energy: -47.946 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -600.224124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.224124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.304533 (E_RNA) where: Base-Base interactions energy: -451.187 where: short stacking energy: -170.902 Base-Backbone interact. energy: -0.044 local terms energy: -149.073503 where: bonds (distance) C4'-P energy: -25.847 bonds (distance) P-C4' energy: -22.373 flat angles C4'-P-C4' energy: -29.076 flat angles P-C4'-P energy: -21.768 tors. eta vs tors. theta energy: -50.010 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: 5 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -585.544202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.544202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.784720 (E_RNA) where: Base-Base interactions energy: -428.824 where: short stacking energy: -168.977 Base-Backbone interact. energy: -0.012 local terms energy: -156.948247 where: bonds (distance) C4'-P energy: -25.304 bonds (distance) P-C4' energy: -27.315 flat angles C4'-P-C4' energy: -32.828 flat angles P-C4'-P energy: -24.498 tors. eta vs tors. theta energy: -47.004 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -589.699577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.699577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.797259 (E_RNA) where: Base-Base interactions energy: -433.045 where: short stacking energy: -163.926 Base-Backbone interact. energy: -0.000 local terms energy: -156.751779 where: bonds (distance) C4'-P energy: -22.695 bonds (distance) P-C4' energy: -26.023 flat angles C4'-P-C4' energy: -34.177 flat angles P-C4'-P energy: -26.934 tors. eta vs tors. theta energy: -46.923 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: 10 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -572.686074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.686074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.420072 (E_RNA) where: Base-Base interactions energy: -418.347 where: short stacking energy: -164.362 Base-Backbone interact. energy: -0.001 local terms energy: -155.071959 where: bonds (distance) C4'-P energy: -25.252 bonds (distance) P-C4' energy: -29.633 flat angles C4'-P-C4' energy: -26.143 flat angles P-C4'-P energy: -24.328 tors. eta vs tors. theta energy: -49.716 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: 7, replica: 8 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -577.281829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.281829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.588964 (E_RNA) where: Base-Base interactions energy: -422.621 where: short stacking energy: -166.950 Base-Backbone interact. energy: -0.003 local terms energy: -154.965088 where: bonds (distance) C4'-P energy: -20.966 bonds (distance) P-C4' energy: -29.632 flat angles C4'-P-C4' energy: -34.696 flat angles P-C4'-P energy: -20.212 tors. eta vs tors. theta energy: -49.459 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: 8, replica: 6 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -564.801058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.801058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.133957 (E_RNA) where: Base-Base interactions energy: -421.491 where: short stacking energy: -160.978 Base-Backbone interact. energy: -0.029 local terms energy: -143.614347 where: bonds (distance) C4'-P energy: -21.222 bonds (distance) P-C4' energy: -31.254 flat angles C4'-P-C4' energy: -25.453 flat angles P-C4'-P energy: -17.581 tors. eta vs tors. theta energy: -48.103 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: 1 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -557.984911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.984911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.380955 (E_RNA) where: Base-Base interactions energy: -419.313 where: short stacking energy: -160.940 Base-Backbone interact. energy: -0.037 local terms energy: -139.798591 where: bonds (distance) C4'-P energy: -14.976 bonds (distance) P-C4' energy: -30.966 flat angles C4'-P-C4' energy: -25.612 flat angles P-C4'-P energy: -19.809 tors. eta vs tors. theta energy: -48.435 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.768 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -549.864947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.864947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.412555 (E_RNA) where: Base-Base interactions energy: -398.187 where: short stacking energy: -144.866 Base-Backbone interact. energy: -0.041 local terms energy: -152.184697 where: bonds (distance) C4'-P energy: -27.372 bonds (distance) P-C4' energy: -25.294 flat angles C4'-P-C4' energy: -29.807 flat angles P-C4'-P energy: -22.121 tors. eta vs tors. theta energy: -47.590 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: 4 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -608.651690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.651690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.766898 (E_RNA) where: Base-Base interactions energy: -445.302 where: short stacking energy: -172.529 Base-Backbone interact. energy: -0.010 local terms energy: -163.455407 where: bonds (distance) C4'-P energy: -24.060 bonds (distance) P-C4' energy: -28.892 flat angles C4'-P-C4' energy: -34.359 flat angles P-C4'-P energy: -23.250 tors. eta vs tors. theta energy: -52.894 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -605.968586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.968586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.029146 (E_RNA) where: Base-Base interactions energy: -450.645 where: short stacking energy: -172.416 Base-Backbone interact. energy: -0.003 local terms energy: -155.380832 where: bonds (distance) C4'-P energy: -32.668 bonds (distance) P-C4' energy: -20.307 flat angles C4'-P-C4' energy: -29.945 flat angles P-C4'-P energy: -22.259 tors. eta vs tors. theta energy: -50.203 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: 298 Temperature: 1.000000 Total energy: -589.524702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.524702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.836824 (E_RNA) where: Base-Base interactions energy: -425.032 where: short stacking energy: -160.655 Base-Backbone interact. energy: -0.004 local terms energy: -164.915622 where: bonds (distance) C4'-P energy: -27.274 bonds (distance) P-C4' energy: -28.044 flat angles C4'-P-C4' energy: -32.590 flat angles P-C4'-P energy: -25.998 tors. eta vs tors. theta energy: -51.009 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -580.272369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.272369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.540991 (E_RNA) where: Base-Base interactions energy: -419.975 where: short stacking energy: -162.664 Base-Backbone interact. energy: -0.001 local terms energy: -160.564799 where: bonds (distance) C4'-P energy: -27.224 bonds (distance) P-C4' energy: -31.912 flat angles C4'-P-C4' energy: -29.824 flat angles P-C4'-P energy: -22.722 tors. eta vs tors. theta energy: -48.884 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: 10 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -584.610112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.610112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.854333 (E_RNA) where: Base-Base interactions energy: -430.018 where: short stacking energy: -168.697 Base-Backbone interact. energy: -0.001 local terms energy: -154.836000 where: bonds (distance) C4'-P energy: -24.335 bonds (distance) P-C4' energy: -28.677 flat angles C4'-P-C4' energy: -28.696 flat angles P-C4'-P energy: -25.078 tors. eta vs tors. theta energy: -48.049 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -577.506605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.506605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.979127 (E_RNA) where: Base-Base interactions energy: -427.618 where: short stacking energy: -165.407 Base-Backbone interact. energy: -0.013 local terms energy: -150.347308 where: bonds (distance) C4'-P energy: -23.572 bonds (distance) P-C4' energy: -25.177 flat angles C4'-P-C4' energy: -29.267 flat angles P-C4'-P energy: -20.797 tors. eta vs tors. theta energy: -51.534 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: 8 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -568.777805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.777805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.028216 (E_RNA) where: Base-Base interactions energy: -423.823 where: short stacking energy: -160.053 Base-Backbone interact. energy: -0.000 local terms energy: -145.205188 where: bonds (distance) C4'-P energy: -18.213 bonds (distance) P-C4' energy: -25.966 flat angles C4'-P-C4' energy: -31.888 flat angles P-C4'-P energy: -23.047 tors. eta vs tors. theta energy: -46.091 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: 6 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -561.054830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.054830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.681993 (E_RNA) where: Base-Base interactions energy: -421.572 where: short stacking energy: -163.639 Base-Backbone interact. energy: -0.004 local terms energy: -140.105248 where: bonds (distance) C4'-P energy: -23.241 bonds (distance) P-C4' energy: -20.096 flat angles C4'-P-C4' energy: -24.405 flat angles P-C4'-P energy: -25.596 tors. eta vs tors. theta energy: -46.767 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: 9, replica: 1 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -553.094214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.094214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.898949 (E_RNA) where: Base-Base interactions energy: -416.663 where: short stacking energy: -161.524 Base-Backbone interact. energy: -0.002 local terms energy: -137.264378 where: bonds (distance) C4'-P energy: -15.732 bonds (distance) P-C4' energy: -28.977 flat angles C4'-P-C4' energy: -26.950 flat angles P-C4'-P energy: -18.748 tors. eta vs tors. theta energy: -46.856 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -534.823727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.823727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.978423 (E_RNA) where: Base-Base interactions energy: -400.531 where: short stacking energy: -151.725 Base-Backbone interact. energy: 0.599 local terms energy: -135.047127 where: bonds (distance) C4'-P energy: -19.026 bonds (distance) P-C4' energy: -28.930 flat angles C4'-P-C4' energy: -26.768 flat angles P-C4'-P energy: -12.107 tors. eta vs tors. theta energy: -48.217 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -610.910829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.910829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.052839 (E_RNA) where: Base-Base interactions energy: -444.611 where: short stacking energy: -172.924 Base-Backbone interact. energy: -0.001 local terms energy: -166.440302 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -31.606 flat angles C4'-P-C4' energy: -33.599 flat angles P-C4'-P energy: -24.445 tors. eta vs tors. theta energy: -50.990 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -603.884145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.884145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.942036 (E_RNA) where: Base-Base interactions energy: -444.091 where: short stacking energy: -166.107 Base-Backbone interact. energy: -0.014 local terms energy: -159.837108 where: bonds (distance) C4'-P energy: -27.490 bonds (distance) P-C4' energy: -31.492 flat angles C4'-P-C4' energy: -31.892 flat angles P-C4'-P energy: -21.555 tors. eta vs tors. theta energy: -47.407 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -581.761399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.761399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.951949 (E_RNA) where: Base-Base interactions energy: -441.509 where: short stacking energy: -170.441 Base-Backbone interact. energy: -0.003 local terms energy: -142.684267 where: bonds (distance) C4'-P energy: -24.020 bonds (distance) P-C4' energy: -20.847 flat angles C4'-P-C4' energy: -29.363 flat angles P-C4'-P energy: -20.108 tors. eta vs tors. theta energy: -48.347 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.244 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -582.507329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.507329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.854215 (E_RNA) where: Base-Base interactions energy: -424.340 where: short stacking energy: -162.772 Base-Backbone interact. energy: -0.011 local terms energy: -158.503085 where: bonds (distance) C4'-P energy: -24.832 bonds (distance) P-C4' energy: -26.042 flat angles C4'-P-C4' energy: -31.938 flat angles P-C4'-P energy: -26.045 tors. eta vs tors. theta energy: -49.646 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -584.740070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.740070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.090815 (E_RNA) where: Base-Base interactions energy: -428.166 where: short stacking energy: -166.271 Base-Backbone interact. energy: -0.042 local terms energy: -156.883731 where: bonds (distance) C4'-P energy: -26.568 bonds (distance) P-C4' energy: -23.445 flat angles C4'-P-C4' energy: -31.627 flat angles P-C4'-P energy: -27.835 tors. eta vs tors. theta energy: -47.409 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -574.438154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.438154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.725812 (E_RNA) where: Base-Base interactions energy: -423.582 where: short stacking energy: -162.334 Base-Backbone interact. energy: -0.000 local terms energy: -151.143787 where: bonds (distance) C4'-P energy: -22.385 bonds (distance) P-C4' energy: -25.170 flat angles C4'-P-C4' energy: -32.425 flat angles P-C4'-P energy: -22.236 tors. eta vs tors. theta energy: -48.928 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -572.077697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.077697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.186188 (E_RNA) where: Base-Base interactions energy: -425.272 where: short stacking energy: -160.951 Base-Backbone interact. energy: -0.001 local terms energy: -146.940721 where: bonds (distance) C4'-P energy: -20.144 bonds (distance) P-C4' energy: -24.561 flat angles C4'-P-C4' energy: -28.211 flat angles P-C4'-P energy: -23.617 tors. eta vs tors. theta energy: -50.408 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -560.906445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.906445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.046473 (E_RNA) where: Base-Base interactions energy: -412.880 where: short stacking energy: -160.483 Base-Backbone interact. energy: -0.084 local terms energy: -148.534054 where: bonds (distance) C4'-P energy: -20.005 bonds (distance) P-C4' energy: -25.368 flat angles C4'-P-C4' energy: -31.075 flat angles P-C4'-P energy: -22.104 tors. eta vs tors. theta energy: -49.981 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.451 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -546.335131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.335131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.456819 (E_RNA) where: Base-Base interactions energy: -408.188 where: short stacking energy: -155.147 Base-Backbone interact. energy: -0.005 local terms energy: -138.263825 where: bonds (distance) C4'-P energy: -21.457 bonds (distance) P-C4' energy: -17.181 flat angles C4'-P-C4' energy: -28.473 flat angles P-C4'-P energy: -22.557 tors. eta vs tors. theta energy: -48.596 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: 2 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -542.691796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.691796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.341692 (E_RNA) where: Base-Base interactions energy: -406.407 where: short stacking energy: -155.234 Base-Backbone interact. energy: -0.005 local terms energy: -137.200223 where: bonds (distance) C4'-P energy: -23.215 bonds (distance) P-C4' energy: -21.198 flat angles C4'-P-C4' energy: -28.250 flat angles P-C4'-P energy: -19.604 tors. eta vs tors. theta energy: -44.933 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -614.280605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.280605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.332645 (E_RNA) where: Base-Base interactions energy: -452.057 where: short stacking energy: -175.720 Base-Backbone interact. energy: -0.001 local terms energy: -162.275219 where: bonds (distance) C4'-P energy: -28.635 bonds (distance) P-C4' energy: -25.823 flat angles C4'-P-C4' energy: -30.758 flat angles P-C4'-P energy: -26.953 tors. eta vs tors. theta energy: -50.106 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -601.519362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.519362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.832419 (E_RNA) where: Base-Base interactions energy: -428.673 where: short stacking energy: -165.915 Base-Backbone interact. energy: -0.003 local terms energy: -173.156753 where: bonds (distance) C4'-P energy: -30.018 bonds (distance) P-C4' energy: -34.191 flat angles C4'-P-C4' energy: -33.362 flat angles P-C4'-P energy: -23.669 tors. eta vs tors. theta energy: -51.917 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -587.684114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.684114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.741154 (E_RNA) where: Base-Base interactions energy: -432.238 where: short stacking energy: -163.511 Base-Backbone interact. energy: -0.003 local terms energy: -155.499404 where: bonds (distance) C4'-P energy: -23.636 bonds (distance) P-C4' energy: -29.455 flat angles C4'-P-C4' energy: -29.531 flat angles P-C4'-P energy: -25.383 tors. eta vs tors. theta energy: -47.495 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -584.500245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.500245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.792438 (E_RNA) where: Base-Base interactions energy: -434.175 where: short stacking energy: -165.491 Base-Backbone interact. energy: -0.004 local terms energy: -152.319677 where: bonds (distance) C4'-P energy: -24.612 bonds (distance) P-C4' energy: -23.565 flat angles C4'-P-C4' energy: -32.258 flat angles P-C4'-P energy: -23.622 tors. eta vs tors. theta energy: -48.263 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.706 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -587.884913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.884913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.131868 (E_RNA) where: Base-Base interactions energy: -435.375 where: short stacking energy: -170.848 Base-Backbone interact. energy: -0.002 local terms energy: -152.755448 where: bonds (distance) C4'-P energy: -28.076 bonds (distance) P-C4' energy: -23.694 flat angles C4'-P-C4' energy: -26.844 flat angles P-C4'-P energy: -26.223 tors. eta vs tors. theta energy: -47.919 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -579.738499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.738499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.797682 (E_RNA) where: Base-Base interactions energy: -432.562 where: short stacking energy: -167.030 Base-Backbone interact. energy: -0.004 local terms energy: -147.231443 where: bonds (distance) C4'-P energy: -22.373 bonds (distance) P-C4' energy: -26.033 flat angles C4'-P-C4' energy: -28.225 flat angles P-C4'-P energy: -23.031 tors. eta vs tors. theta energy: -47.570 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -574.929901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.929901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.328160 (E_RNA) where: Base-Base interactions energy: -420.882 where: short stacking energy: -164.424 Base-Backbone interact. energy: -0.001 local terms energy: -154.677426 where: bonds (distance) C4'-P energy: -28.164 bonds (distance) P-C4' energy: -23.492 flat angles C4'-P-C4' energy: -32.676 flat angles P-C4'-P energy: -23.852 tors. eta vs tors. theta energy: -46.494 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -565.231335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.231335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.344861 (E_RNA) where: Base-Base interactions energy: -418.686 where: short stacking energy: -152.501 Base-Backbone interact. energy: 0.952 local terms energy: -151.565100 where: bonds (distance) C4'-P energy: -26.237 bonds (distance) P-C4' energy: -22.628 flat angles C4'-P-C4' energy: -31.151 flat angles P-C4'-P energy: -22.703 tors. eta vs tors. theta energy: -48.846 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.954 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -549.699041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.699041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.686489 (E_RNA) where: Base-Base interactions energy: -404.541 where: short stacking energy: -152.608 Base-Backbone interact. energy: -0.007 local terms energy: -146.138999 where: bonds (distance) C4'-P energy: -24.996 bonds (distance) P-C4' energy: -23.149 flat angles C4'-P-C4' energy: -29.642 flat angles P-C4'-P energy: -21.156 tors. eta vs tors. theta energy: -47.196 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -544.631543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.631543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.313227 (E_RNA) where: Base-Base interactions energy: -395.621 where: short stacking energy: -152.778 Base-Backbone interact. energy: -0.007 local terms energy: -151.067085 where: bonds (distance) C4'-P energy: -26.955 bonds (distance) P-C4' energy: -22.083 flat angles C4'-P-C4' energy: -28.769 flat angles P-C4'-P energy: -25.731 tors. eta vs tors. theta energy: -47.529 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.382 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -613.905745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.905745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.979230 (E_RNA) where: Base-Base interactions energy: -440.890 where: short stacking energy: -173.462 Base-Backbone interact. energy: -0.123 local terms energy: -172.966366 where: bonds (distance) C4'-P energy: -30.054 bonds (distance) P-C4' energy: -28.896 flat angles C4'-P-C4' energy: -36.097 flat angles P-C4'-P energy: -25.950 tors. eta vs tors. theta energy: -51.968 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -603.513811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.513811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.753970 (E_RNA) where: Base-Base interactions energy: -448.146 where: short stacking energy: -176.591 Base-Backbone interact. energy: -0.450 local terms energy: -156.885664 where: bonds (distance) C4'-P energy: -24.187 bonds (distance) P-C4' energy: -28.995 flat angles C4'-P-C4' energy: -30.203 flat angles P-C4'-P energy: -22.186 tors. eta vs tors. theta energy: -51.315 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.727 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -593.481125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.481125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.727860 (E_RNA) where: Base-Base interactions energy: -437.513 where: short stacking energy: -168.198 Base-Backbone interact. energy: -0.124 local terms energy: -156.090263 where: bonds (distance) C4'-P energy: -23.690 bonds (distance) P-C4' energy: -23.673 flat angles C4'-P-C4' energy: -33.200 flat angles P-C4'-P energy: -23.955 tors. eta vs tors. theta energy: -51.571 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: 3 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -596.508707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.508707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.023827 (E_RNA) where: Base-Base interactions energy: -433.589 where: short stacking energy: -167.903 Base-Backbone interact. energy: -0.004 local terms energy: -163.430585 where: bonds (distance) C4'-P energy: -30.598 bonds (distance) P-C4' energy: -30.294 flat angles C4'-P-C4' energy: -30.678 flat angles P-C4'-P energy: -22.810 tors. eta vs tors. theta energy: -49.051 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -575.320757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.320757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.422901 (E_RNA) where: Base-Base interactions energy: -424.396 where: short stacking energy: -163.374 Base-Backbone interact. energy: -0.158 local terms energy: -153.062272 where: bonds (distance) C4'-P energy: -18.786 bonds (distance) P-C4' energy: -25.844 flat angles C4'-P-C4' energy: -33.896 flat angles P-C4'-P energy: -23.132 tors. eta vs tors. theta energy: -51.405 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.193 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -577.737563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.737563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.198687 (E_RNA) where: Base-Base interactions energy: -425.108 where: short stacking energy: -162.574 Base-Backbone interact. energy: -0.290 local terms energy: -152.800593 where: bonds (distance) C4'-P energy: -24.702 bonds (distance) P-C4' energy: -26.989 flat angles C4'-P-C4' energy: -29.883 flat angles P-C4'-P energy: -22.198 tors. eta vs tors. theta energy: -49.028 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -581.499968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.499968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.759178 (E_RNA) where: Base-Base interactions energy: -419.974 where: short stacking energy: -163.620 Base-Backbone interact. energy: -0.001 local terms energy: -161.783927 where: bonds (distance) C4'-P energy: -30.433 bonds (distance) P-C4' energy: -24.197 flat angles C4'-P-C4' energy: -33.505 flat angles P-C4'-P energy: -23.407 tors. eta vs tors. theta energy: -50.242 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: 1 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -561.655386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.655386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.941141 (E_RNA) where: Base-Base interactions energy: -422.690 where: short stacking energy: -160.753 Base-Backbone interact. energy: -0.208 local terms energy: -142.248415 where: bonds (distance) C4'-P energy: -22.467 bonds (distance) P-C4' energy: -25.339 flat angles C4'-P-C4' energy: -26.422 flat angles P-C4'-P energy: -20.858 tors. eta vs tors. theta energy: -47.162 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.205 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -537.227668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.227668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.587949 (E_RNA) where: Base-Base interactions energy: -390.620 where: short stacking energy: -145.760 Base-Backbone interact. energy: -0.003 local terms energy: -146.965414 where: bonds (distance) C4'-P energy: -27.654 bonds (distance) P-C4' energy: -24.357 flat angles C4'-P-C4' energy: -30.476 flat angles P-C4'-P energy: -21.190 tors. eta vs tors. theta energy: -43.289 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: 2 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -540.225370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.225370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.717782 (E_RNA) where: Base-Base interactions energy: -402.251 where: short stacking energy: -154.266 Base-Backbone interact. energy: 0.855 local terms energy: -139.321586 where: bonds (distance) C4'-P energy: -24.716 bonds (distance) P-C4' energy: -23.001 flat angles C4'-P-C4' energy: -25.757 flat angles P-C4'-P energy: -18.008 tors. eta vs tors. theta energy: -47.839 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -608.430373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.430373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.592771 (E_RNA) where: Base-Base interactions energy: -446.261 where: short stacking energy: -176.173 Base-Backbone interact. energy: -0.001 local terms energy: -162.331061 where: bonds (distance) C4'-P energy: -18.314 bonds (distance) P-C4' energy: -30.495 flat angles C4'-P-C4' energy: -35.677 flat angles P-C4'-P energy: -26.440 tors. eta vs tors. theta energy: -51.404 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -595.346656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.346656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.686546 (E_RNA) where: Base-Base interactions energy: -444.101 where: short stacking energy: -171.691 Base-Backbone interact. energy: -0.156 local terms energy: -151.661242 where: bonds (distance) C4'-P energy: -26.299 bonds (distance) P-C4' energy: -24.593 flat angles C4'-P-C4' energy: -30.990 flat angles P-C4'-P energy: -19.791 tors. eta vs tors. theta energy: -49.988 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -608.041138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.041138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.557956 (E_RNA) where: Base-Base interactions energy: -440.851 where: short stacking energy: -173.520 Base-Backbone interact. energy: -0.000 local terms energy: -167.706954 where: bonds (distance) C4'-P energy: -25.275 bonds (distance) P-C4' energy: -29.982 flat angles C4'-P-C4' energy: -34.713 flat angles P-C4'-P energy: -25.665 tors. eta vs tors. theta energy: -52.072 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -595.587037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.587037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.951032 (E_RNA) where: Base-Base interactions energy: -430.586 where: short stacking energy: -170.839 Base-Backbone interact. energy: -0.282 local terms energy: -165.083177 where: bonds (distance) C4'-P energy: -23.918 bonds (distance) P-C4' energy: -32.850 flat angles C4'-P-C4' energy: -32.932 flat angles P-C4'-P energy: -25.290 tors. eta vs tors. theta energy: -50.093 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: 9 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -587.093600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.093600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.334031 (E_RNA) where: Base-Base interactions energy: -429.459 where: short stacking energy: -166.537 Base-Backbone interact. energy: -0.001 local terms energy: -157.874585 where: bonds (distance) C4'-P energy: -29.964 bonds (distance) P-C4' energy: -21.887 flat angles C4'-P-C4' energy: -28.203 flat angles P-C4'-P energy: -27.827 tors. eta vs tors. theta energy: -49.993 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -575.934889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.934889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.059690 (E_RNA) where: Base-Base interactions energy: -428.864 where: short stacking energy: -168.651 Base-Backbone interact. energy: -0.002 local terms energy: -147.193133 where: bonds (distance) C4'-P energy: -21.686 bonds (distance) P-C4' energy: -20.842 flat angles C4'-P-C4' energy: -28.146 flat angles P-C4'-P energy: -25.541 tors. eta vs tors. theta energy: -50.978 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -587.908570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.908570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.237142 (E_RNA) where: Base-Base interactions energy: -426.678 where: short stacking energy: -165.375 Base-Backbone interact. energy: -0.001 local terms energy: -161.558303 where: bonds (distance) C4'-P energy: -24.757 bonds (distance) P-C4' energy: -28.418 flat angles C4'-P-C4' energy: -33.477 flat angles P-C4'-P energy: -22.731 tors. eta vs tors. theta energy: -52.176 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: 8, replica: 1 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -567.577464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.577464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.089450 (E_RNA) where: Base-Base interactions energy: -417.479 where: short stacking energy: -164.728 Base-Backbone interact. energy: -0.002 local terms energy: -154.939479 where: bonds (distance) C4'-P energy: -25.679 bonds (distance) P-C4' energy: -28.236 flat angles C4'-P-C4' energy: -31.512 flat angles P-C4'-P energy: -20.738 tors. eta vs tors. theta energy: -48.775 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.331 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -551.304141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.304141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.740799 (E_RNA) where: Base-Base interactions energy: -408.825 where: short stacking energy: -160.558 Base-Backbone interact. energy: -0.004 local terms energy: -143.395791 where: bonds (distance) C4'-P energy: -26.045 bonds (distance) P-C4' energy: -21.636 flat angles C4'-P-C4' energy: -30.045 flat angles P-C4'-P energy: -17.582 tors. eta vs tors. theta energy: -48.088 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.483 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -540.964933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.964933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.536719 (E_RNA) where: Base-Base interactions energy: -399.058 where: short stacking energy: -148.567 Base-Backbone interact. energy: -0.002 local terms energy: -142.477110 where: bonds (distance) C4'-P energy: -17.989 bonds (distance) P-C4' energy: -27.172 flat angles C4'-P-C4' energy: -31.037 flat angles P-C4'-P energy: -18.473 tors. eta vs tors. theta energy: -47.806 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -605.032375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.032375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.567116 (E_RNA) where: Base-Base interactions energy: -433.164 where: short stacking energy: -165.243 Base-Backbone interact. energy: -0.001 local terms energy: -172.402581 where: bonds (distance) C4'-P energy: -31.083 bonds (distance) P-C4' energy: -34.558 flat angles C4'-P-C4' energy: -34.028 flat angles P-C4'-P energy: -23.792 tors. eta vs tors. theta energy: -48.942 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -597.193182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.193182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.286266 (E_RNA) where: Base-Base interactions energy: -439.232 where: short stacking energy: -168.827 Base-Backbone interact. energy: -0.001 local terms energy: -158.053711 where: bonds (distance) C4'-P energy: -25.213 bonds (distance) P-C4' energy: -28.017 flat angles C4'-P-C4' energy: -33.418 flat angles P-C4'-P energy: -21.152 tors. eta vs tors. theta energy: -50.254 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -595.541387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.541387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.727938 (E_RNA) where: Base-Base interactions energy: -429.815 where: short stacking energy: -164.177 Base-Backbone interact. energy: -0.002 local terms energy: -165.911158 where: bonds (distance) C4'-P energy: -27.300 bonds (distance) P-C4' energy: -30.811 flat angles C4'-P-C4' energy: -27.300 flat angles P-C4'-P energy: -29.904 tors. eta vs tors. theta energy: -50.596 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: 3 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -591.207904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.207904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.378026 (E_RNA) where: Base-Base interactions energy: -436.844 where: short stacking energy: -169.315 Base-Backbone interact. energy: -0.002 local terms energy: -154.531264 where: bonds (distance) C4'-P energy: -29.214 bonds (distance) P-C4' energy: -19.676 flat angles C4'-P-C4' energy: -32.934 flat angles P-C4'-P energy: -20.503 tors. eta vs tors. theta energy: -52.205 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: 9 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -597.063903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.063903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.153469 (E_RNA) where: Base-Base interactions energy: -438.184 where: short stacking energy: -170.103 Base-Backbone interact. energy: 0.249 local terms energy: -159.218518 where: bonds (distance) C4'-P energy: -24.050 bonds (distance) P-C4' energy: -24.647 flat angles C4'-P-C4' energy: -33.632 flat angles P-C4'-P energy: -26.726 tors. eta vs tors. theta energy: -50.163 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -580.281914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.281914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.712176 (E_RNA) where: Base-Base interactions energy: -427.511 where: short stacking energy: -166.879 Base-Backbone interact. energy: -0.000 local terms energy: -153.201061 where: bonds (distance) C4'-P energy: -25.010 bonds (distance) P-C4' energy: -28.860 flat angles C4'-P-C4' energy: -30.298 flat angles P-C4'-P energy: -19.793 tors. eta vs tors. theta energy: -49.240 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: 303 Temperature: 1.200000 Total energy: -563.366196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.366196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.571033 (E_RNA) where: Base-Base interactions energy: -421.990 where: short stacking energy: -160.239 Base-Backbone interact. energy: -0.001 local terms energy: -141.579561 where: bonds (distance) C4'-P energy: -20.609 bonds (distance) P-C4' energy: -23.697 flat angles C4'-P-C4' energy: -29.270 flat angles P-C4'-P energy: -19.864 tors. eta vs tors. theta energy: -48.139 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -560.014020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.014020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.051161 (E_RNA) where: Base-Base interactions energy: -419.427 where: short stacking energy: -166.359 Base-Backbone interact. energy: -0.003 local terms energy: -142.319191 where: bonds (distance) C4'-P energy: -22.025 bonds (distance) P-C4' energy: -22.618 flat angles C4'-P-C4' energy: -27.897 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -48.783 Dist. restrs. and SS energy: 1.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.698 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -557.928114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.928114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.564498 (E_RNA) where: Base-Base interactions energy: -405.664 where: short stacking energy: -158.919 Base-Backbone interact. energy: -0.004 local terms energy: -153.123294 where: bonds (distance) C4'-P energy: -27.791 bonds (distance) P-C4' energy: -27.328 flat angles C4'-P-C4' energy: -26.763 flat angles P-C4'-P energy: -21.013 tors. eta vs tors. theta energy: -50.228 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -551.717933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.717933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.058683 (E_RNA) where: Base-Base interactions energy: -415.607 where: short stacking energy: -151.650 Base-Backbone interact. energy: -0.247 local terms energy: -136.204808 where: bonds (distance) C4'-P energy: -18.448 bonds (distance) P-C4' energy: -23.937 flat angles C4'-P-C4' energy: -26.246 flat angles P-C4'-P energy: -18.593 tors. eta vs tors. theta energy: -48.980 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: 1, replica: 7 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -604.205904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.205904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.215342 (E_RNA) where: Base-Base interactions energy: -440.537 where: short stacking energy: -170.894 Base-Backbone interact. energy: -0.002 local terms energy: -163.676543 where: bonds (distance) C4'-P energy: -30.034 bonds (distance) P-C4' energy: -28.801 flat angles C4'-P-C4' energy: -29.380 flat angles P-C4'-P energy: -25.311 tors. eta vs tors. theta energy: -50.150 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -597.333382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.333382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.657518 (E_RNA) where: Base-Base interactions energy: -441.359 where: short stacking energy: -170.358 Base-Backbone interact. energy: -0.000 local terms energy: -156.298778 where: bonds (distance) C4'-P energy: -25.486 bonds (distance) P-C4' energy: -22.768 flat angles C4'-P-C4' energy: -31.946 flat angles P-C4'-P energy: -25.269 tors. eta vs tors. theta energy: -50.831 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: 304 Temperature: 1.000000 Total energy: -594.883629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.883629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.414569 (E_RNA) where: Base-Base interactions energy: -430.727 where: short stacking energy: -165.577 Base-Backbone interact. energy: -0.074 local terms energy: -164.614080 where: bonds (distance) C4'-P energy: -27.368 bonds (distance) P-C4' energy: -29.041 flat angles C4'-P-C4' energy: -32.780 flat angles P-C4'-P energy: -24.704 tors. eta vs tors. theta energy: -50.721 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -595.318359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.318359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.485001 (E_RNA) where: Base-Base interactions energy: -431.887 where: short stacking energy: -164.826 Base-Backbone interact. energy: 0.072 local terms energy: -163.670058 where: bonds (distance) C4'-P energy: -28.416 bonds (distance) P-C4' energy: -25.536 flat angles C4'-P-C4' energy: -32.902 flat angles P-C4'-P energy: -24.754 tors. eta vs tors. theta energy: -52.062 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: 8 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -591.688200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.688200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.185098 (E_RNA) where: Base-Base interactions energy: -434.740 where: short stacking energy: -170.086 Base-Backbone interact. energy: -0.001 local terms energy: -157.444100 where: bonds (distance) C4'-P energy: -21.165 bonds (distance) P-C4' energy: -25.922 flat angles C4'-P-C4' energy: -33.557 flat angles P-C4'-P energy: -27.790 tors. eta vs tors. theta energy: -49.010 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -583.764835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.764835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.118761 (E_RNA) where: Base-Base interactions energy: -423.363 where: short stacking energy: -161.178 Base-Backbone interact. energy: -0.000 local terms energy: -160.755241 where: bonds (distance) C4'-P energy: -26.972 bonds (distance) P-C4' energy: -28.672 flat angles C4'-P-C4' energy: -33.292 flat angles P-C4'-P energy: -19.838 tors. eta vs tors. theta energy: -51.981 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -571.380257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.380257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.535228 (E_RNA) where: Base-Base interactions energy: -415.113 where: short stacking energy: -161.547 Base-Backbone interact. energy: -0.001 local terms energy: -156.421494 where: bonds (distance) C4'-P energy: -26.426 bonds (distance) P-C4' energy: -28.579 flat angles C4'-P-C4' energy: -26.357 flat angles P-C4'-P energy: -27.162 tors. eta vs tors. theta energy: -47.897 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -567.706459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.706459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.792186 (E_RNA) where: Base-Base interactions energy: -427.224 where: short stacking energy: -166.529 Base-Backbone interact. energy: -0.157 local terms energy: -140.411035 where: bonds (distance) C4'-P energy: -19.350 bonds (distance) P-C4' energy: -22.956 flat angles C4'-P-C4' energy: -32.013 flat angles P-C4'-P energy: -15.612 tors. eta vs tors. theta energy: -50.480 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -551.304182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.304182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.753547 (E_RNA) where: Base-Base interactions energy: -412.963 where: short stacking energy: -156.920 Base-Backbone interact. energy: -0.138 local terms energy: -138.652120 where: bonds (distance) C4'-P energy: -25.762 bonds (distance) P-C4' energy: -24.613 flat angles C4'-P-C4' energy: -19.448 flat angles P-C4'-P energy: -20.496 tors. eta vs tors. theta energy: -48.333 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: 10, replica: 1 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -559.736193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.736193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.365427 (E_RNA) where: Base-Base interactions energy: -416.738 where: short stacking energy: -162.670 Base-Backbone interact. energy: -0.001 local terms energy: -145.864668 where: bonds (distance) C4'-P energy: -23.130 bonds (distance) P-C4' energy: -18.835 flat angles C4'-P-C4' energy: -30.092 flat angles P-C4'-P energy: -22.301 tors. eta vs tors. theta energy: -51.505 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.238 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -605.313006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.313006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.429394 (E_RNA) where: Base-Base interactions energy: -444.436 where: short stacking energy: -174.238 Base-Backbone interact. energy: -0.005 local terms energy: -160.988262 where: bonds (distance) C4'-P energy: -29.788 bonds (distance) P-C4' energy: -25.016 flat angles C4'-P-C4' energy: -32.981 flat angles P-C4'-P energy: -24.534 tors. eta vs tors. theta energy: -48.668 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: 5 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -605.184256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.184256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.445902 (E_RNA) where: Base-Base interactions energy: -436.976 where: short stacking energy: -170.487 Base-Backbone interact. energy: -0.042 local terms energy: -168.427244 where: bonds (distance) C4'-P energy: -32.121 bonds (distance) P-C4' energy: -29.203 flat angles C4'-P-C4' energy: -30.293 flat angles P-C4'-P energy: -26.459 tors. eta vs tors. theta energy: -50.351 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -591.087846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.087846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.240900 (E_RNA) where: Base-Base interactions energy: -439.356 where: short stacking energy: -168.933 Base-Backbone interact. energy: -0.002 local terms energy: -151.882663 where: bonds (distance) C4'-P energy: -28.912 bonds (distance) P-C4' energy: -23.404 flat angles C4'-P-C4' energy: -26.298 flat angles P-C4'-P energy: -24.797 tors. eta vs tors. theta energy: -48.471 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: 305 Temperature: 1.050000 Total energy: -586.945227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.945227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.778325 (E_RNA) where: Base-Base interactions energy: -438.044 where: short stacking energy: -172.744 Base-Backbone interact. energy: -0.001 local terms energy: -149.733380 where: bonds (distance) C4'-P energy: -24.161 bonds (distance) P-C4' energy: -23.211 flat angles C4'-P-C4' energy: -32.001 flat angles P-C4'-P energy: -22.156 tors. eta vs tors. theta energy: -48.205 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -590.380614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.380614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.638684 (E_RNA) where: Base-Base interactions energy: -431.662 where: short stacking energy: -168.694 Base-Backbone interact. energy: -0.217 local terms energy: -158.760048 where: bonds (distance) C4'-P energy: -28.346 bonds (distance) P-C4' energy: -32.023 flat angles C4'-P-C4' energy: -29.356 flat angles P-C4'-P energy: -20.379 tors. eta vs tors. theta energy: -48.656 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: 2 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -573.897674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.897674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.458452 (E_RNA) where: Base-Base interactions energy: -419.714 where: short stacking energy: -166.503 Base-Backbone interact. energy: -0.280 local terms energy: -154.926749 where: bonds (distance) C4'-P energy: -19.008 bonds (distance) P-C4' energy: -31.605 flat angles C4'-P-C4' energy: -32.043 flat angles P-C4'-P energy: -21.990 tors. eta vs tors. theta energy: -50.281 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.462 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -580.442910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.442910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.787657 (E_RNA) where: Base-Base interactions energy: -428.736 where: short stacking energy: -163.402 Base-Backbone interact. energy: -0.001 local terms energy: -152.050720 where: bonds (distance) C4'-P energy: -17.255 bonds (distance) P-C4' energy: -27.886 flat angles C4'-P-C4' energy: -34.298 flat angles P-C4'-P energy: -24.426 tors. eta vs tors. theta energy: -48.186 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -566.084595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.084595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.523538 (E_RNA) where: Base-Base interactions energy: -418.943 where: short stacking energy: -161.717 Base-Backbone interact. energy: -0.456 local terms energy: -147.124235 where: bonds (distance) C4'-P energy: -22.615 bonds (distance) P-C4' energy: -22.136 flat angles C4'-P-C4' energy: -31.945 flat angles P-C4'-P energy: -20.309 tors. eta vs tors. theta energy: -50.119 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: 10 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -552.061293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.061293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.716723 (E_RNA) where: Base-Base interactions energy: -411.313 where: short stacking energy: -159.157 Base-Backbone interact. energy: -0.038 local terms energy: -141.559306 where: bonds (distance) C4'-P energy: -25.055 bonds (distance) P-C4' energy: -20.840 flat angles C4'-P-C4' energy: -24.293 flat angles P-C4'-P energy: -20.976 tors. eta vs tors. theta energy: -50.395 Dist. restrs. and SS energy: 0.655 (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: 1 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -543.274022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.274022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.261702 (E_RNA) where: Base-Base interactions energy: -399.863 where: short stacking energy: -154.889 Base-Backbone interact. energy: -0.281 local terms energy: -148.023750 where: bonds (distance) C4'-P energy: -24.242 bonds (distance) P-C4' energy: -24.352 flat angles C4'-P-C4' energy: -27.581 flat angles P-C4'-P energy: -21.942 tors. eta vs tors. theta energy: -49.908 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.906 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -606.421968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.421968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.565811 (E_RNA) where: Base-Base interactions energy: -445.617 where: short stacking energy: -168.812 Base-Backbone interact. energy: -0.000 local terms energy: -160.948075 where: bonds (distance) C4'-P energy: -27.766 bonds (distance) P-C4' energy: -24.073 flat angles C4'-P-C4' energy: -33.254 flat angles P-C4'-P energy: -25.548 tors. eta vs tors. theta energy: -50.307 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: 306 Temperature: 0.950000 Total energy: -605.438905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.438905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.545502 (E_RNA) where: Base-Base interactions energy: -442.976 where: short stacking energy: -166.708 Base-Backbone interact. energy: -0.001 local terms energy: -162.568573 where: bonds (distance) C4'-P energy: -29.714 bonds (distance) P-C4' energy: -25.152 flat angles C4'-P-C4' energy: -32.024 flat angles P-C4'-P energy: -23.441 tors. eta vs tors. theta energy: -52.238 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -605.892936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.892936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.283371 (E_RNA) where: Base-Base interactions energy: -442.204 where: short stacking energy: -174.158 Base-Backbone interact. energy: -0.082 local terms energy: -163.997316 where: bonds (distance) C4'-P energy: -23.324 bonds (distance) P-C4' energy: -32.806 flat angles C4'-P-C4' energy: -33.480 flat angles P-C4'-P energy: -23.318 tors. eta vs tors. theta energy: -51.070 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: 4 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -590.256599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.256599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.469873 (E_RNA) where: Base-Base interactions energy: -438.701 where: short stacking energy: -170.413 Base-Backbone interact. energy: -0.005 local terms energy: -151.764228 where: bonds (distance) C4'-P energy: -23.195 bonds (distance) P-C4' energy: -25.924 flat angles C4'-P-C4' energy: -29.903 flat angles P-C4'-P energy: -20.718 tors. eta vs tors. theta energy: -52.024 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: 2 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -574.019915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.019915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.231975 (E_RNA) where: Base-Base interactions energy: -424.062 where: short stacking energy: -160.219 Base-Backbone interact. energy: -0.001 local terms energy: -150.168842 where: bonds (distance) C4'-P energy: -27.213 bonds (distance) P-C4' energy: -24.441 flat angles C4'-P-C4' energy: -29.419 flat angles P-C4'-P energy: -22.241 tors. eta vs tors. theta energy: -46.856 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -581.044603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.044603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.358472 (E_RNA) where: Base-Base interactions energy: -429.645 where: short stacking energy: -163.890 Base-Backbone interact. energy: -0.001 local terms energy: -151.712098 where: bonds (distance) C4'-P energy: -20.042 bonds (distance) P-C4' energy: -26.599 flat angles C4'-P-C4' energy: -33.854 flat angles P-C4'-P energy: -20.893 tors. eta vs tors. theta energy: -50.324 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -563.221657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.221657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.502998 (E_RNA) where: Base-Base interactions energy: -414.504 where: short stacking energy: -156.346 Base-Backbone interact. energy: -0.005 local terms energy: -148.993961 where: bonds (distance) C4'-P energy: -27.812 bonds (distance) P-C4' energy: -19.869 flat angles C4'-P-C4' energy: -31.010 flat angles P-C4'-P energy: -20.950 tors. eta vs tors. theta energy: -49.353 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -553.648909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.648909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.092044 (E_RNA) where: Base-Base interactions energy: -400.495 where: short stacking energy: -152.552 Base-Backbone interact. energy: -0.002 local terms energy: -153.595513 where: bonds (distance) C4'-P energy: -26.318 bonds (distance) P-C4' energy: -23.420 flat angles C4'-P-C4' energy: -27.674 flat angles P-C4'-P energy: -26.278 tors. eta vs tors. theta energy: -49.905 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: 10 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -558.688079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.688079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.962915 (E_RNA) where: Base-Base interactions energy: -404.903 where: short stacking energy: -152.144 Base-Backbone interact. energy: -0.002 local terms energy: -154.057708 where: bonds (distance) C4'-P energy: -25.337 bonds (distance) P-C4' energy: -22.045 flat angles C4'-P-C4' energy: -31.120 flat angles P-C4'-P energy: -26.264 tors. eta vs tors. theta energy: -49.291 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: 10, replica: 1 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -551.014124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.014124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.506307 (E_RNA) where: Base-Base interactions energy: -413.064 where: short stacking energy: -157.637 Base-Backbone interact. energy: -0.001 local terms energy: -148.879368 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -31.108 flat angles C4'-P-C4' energy: -24.719 flat angles P-C4'-P energy: -20.411 tors. eta vs tors. theta energy: -49.728 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 10.439 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -609.659532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.659532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.763395 (E_RNA) where: Base-Base interactions energy: -443.076 where: short stacking energy: -172.210 Base-Backbone interact. energy: -0.001 local terms energy: -166.686366 where: bonds (distance) C4'-P energy: -28.818 bonds (distance) P-C4' energy: -29.896 flat angles C4'-P-C4' energy: -31.078 flat angles P-C4'-P energy: -25.180 tors. eta vs tors. theta energy: -51.714 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: 8 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -602.790453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.790453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.103330 (E_RNA) where: Base-Base interactions energy: -446.643 where: short stacking energy: -175.063 Base-Backbone interact. energy: -0.001 local terms energy: -156.459677 where: bonds (distance) C4'-P energy: -21.467 bonds (distance) P-C4' energy: -25.512 flat angles C4'-P-C4' energy: -32.927 flat angles P-C4'-P energy: -26.475 tors. eta vs tors. theta energy: -50.079 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -595.711136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.711136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.967118 (E_RNA) where: Base-Base interactions energy: -441.409 where: short stacking energy: -172.031 Base-Backbone interact. energy: -0.001 local terms energy: -154.556488 where: bonds (distance) C4'-P energy: -31.519 bonds (distance) P-C4' energy: -20.593 flat angles C4'-P-C4' energy: -30.431 flat angles P-C4'-P energy: -22.840 tors. eta vs tors. theta energy: -49.173 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -589.185192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.185192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.702565 (E_RNA) where: Base-Base interactions energy: -430.318 where: short stacking energy: -168.041 Base-Backbone interact. energy: -0.001 local terms energy: -159.383125 where: bonds (distance) C4'-P energy: -25.433 bonds (distance) P-C4' energy: -25.597 flat angles C4'-P-C4' energy: -32.130 flat angles P-C4'-P energy: -26.227 tors. eta vs tors. theta energy: -49.997 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -587.963119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.963119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.984238 (E_RNA) where: Base-Base interactions energy: -432.173 where: short stacking energy: -165.093 Base-Backbone interact. energy: -0.002 local terms energy: -155.808269 where: bonds (distance) C4'-P energy: -27.232 bonds (distance) P-C4' energy: -28.751 flat angles C4'-P-C4' energy: -28.582 flat angles P-C4'-P energy: -20.520 tors. eta vs tors. theta energy: -50.722 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -570.540060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.540060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.144823 (E_RNA) where: Base-Base interactions energy: -420.351 where: short stacking energy: -159.262 Base-Backbone interact. energy: -0.001 local terms energy: -150.792977 where: bonds (distance) C4'-P energy: -16.655 bonds (distance) P-C4' energy: -34.052 flat angles C4'-P-C4' energy: -32.934 flat angles P-C4'-P energy: -21.244 tors. eta vs tors. theta energy: -45.907 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: 7, replica: 6 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -573.274487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.274487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.532151 (E_RNA) where: Base-Base interactions energy: -419.074 where: short stacking energy: -157.933 Base-Backbone interact. energy: -0.047 local terms energy: -154.410904 where: bonds (distance) C4'-P energy: -21.677 bonds (distance) P-C4' energy: -29.116 flat angles C4'-P-C4' energy: -32.758 flat angles P-C4'-P energy: -23.063 tors. eta vs tors. theta energy: -47.796 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: 10 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -560.000904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.000904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.384564 (E_RNA) where: Base-Base interactions energy: -421.737 where: short stacking energy: -159.679 Base-Backbone interact. energy: -0.133 local terms energy: -138.561786 where: bonds (distance) C4'-P energy: -23.659 bonds (distance) P-C4' energy: -25.732 flat angles C4'-P-C4' energy: -26.234 flat angles P-C4'-P energy: -15.864 tors. eta vs tors. theta energy: -47.073 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -558.096942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.096942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.446788 (E_RNA) where: Base-Base interactions energy: -411.940 where: short stacking energy: -158.586 Base-Backbone interact. energy: -0.001 local terms energy: -146.506221 where: bonds (distance) C4'-P energy: -23.596 bonds (distance) P-C4' energy: -18.577 flat angles C4'-P-C4' energy: -34.853 flat angles P-C4'-P energy: -19.003 tors. eta vs tors. theta energy: -50.478 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: 10, replica: 1 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -550.216360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.216360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.745676 (E_RNA) where: Base-Base interactions energy: -417.073 where: short stacking energy: -162.567 Base-Backbone interact. energy: -0.294 local terms energy: -135.764516 where: bonds (distance) C4'-P energy: -16.744 bonds (distance) P-C4' energy: -19.367 flat angles C4'-P-C4' energy: -30.752 flat angles P-C4'-P energy: -18.609 tors. eta vs tors. theta energy: -50.293 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.386 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -612.349809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.349809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.469981 (E_RNA) where: Base-Base interactions energy: -438.850 where: short stacking energy: -164.499 Base-Backbone interact. energy: -0.001 local terms energy: -173.619273 where: bonds (distance) C4'-P energy: -27.964 bonds (distance) P-C4' energy: -29.766 flat angles C4'-P-C4' energy: -34.056 flat angles P-C4'-P energy: -29.033 tors. eta vs tors. theta energy: -52.800 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -604.943381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.943381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.126703 (E_RNA) where: Base-Base interactions energy: -440.878 where: short stacking energy: -171.244 Base-Backbone interact. energy: -0.616 local terms energy: -163.632537 where: bonds (distance) C4'-P energy: -26.610 bonds (distance) P-C4' energy: -28.081 flat angles C4'-P-C4' energy: -33.114 flat angles P-C4'-P energy: -25.298 tors. eta vs tors. theta energy: -50.529 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: 5 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -598.716195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.716195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.050102 (E_RNA) where: Base-Base interactions energy: -435.646 where: short stacking energy: -169.013 Base-Backbone interact. energy: -0.002 local terms energy: -163.402675 where: bonds (distance) C4'-P energy: -26.753 bonds (distance) P-C4' energy: -27.576 flat angles C4'-P-C4' energy: -33.983 flat angles P-C4'-P energy: -23.538 tors. eta vs tors. theta energy: -51.552 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -571.938574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.938574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.050033 (E_RNA) where: Base-Base interactions energy: -431.727 where: short stacking energy: -164.338 Base-Backbone interact. energy: -0.003 local terms energy: -140.320298 where: bonds (distance) C4'-P energy: -23.825 bonds (distance) P-C4' energy: -23.528 flat angles C4'-P-C4' energy: -28.695 flat angles P-C4'-P energy: -13.900 tors. eta vs tors. theta energy: -50.372 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -580.216167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.216167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.779295 (E_RNA) where: Base-Base interactions energy: -426.497 where: short stacking energy: -165.636 Base-Backbone interact. energy: -0.361 local terms energy: -156.333958 where: bonds (distance) C4'-P energy: -30.089 bonds (distance) P-C4' energy: -21.855 flat angles C4'-P-C4' energy: -31.483 flat angles P-C4'-P energy: -24.433 tors. eta vs tors. theta energy: -48.473 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.413 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -582.320506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.320506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.524143 (E_RNA) where: Base-Base interactions energy: -423.844 where: short stacking energy: -166.435 Base-Backbone interact. energy: -0.001 local terms energy: -158.678633 where: bonds (distance) C4'-P energy: -30.635 bonds (distance) P-C4' energy: -29.820 flat angles C4'-P-C4' energy: -25.165 flat angles P-C4'-P energy: -23.049 tors. eta vs tors. theta energy: -50.010 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: 7, replica: 6 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -571.658581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.658581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.009061 (E_RNA) where: Base-Base interactions energy: -418.309 where: short stacking energy: -156.447 Base-Backbone interact. energy: -0.003 local terms energy: -153.697557 where: bonds (distance) C4'-P energy: -25.123 bonds (distance) P-C4' energy: -28.400 flat angles C4'-P-C4' energy: -31.472 flat angles P-C4'-P energy: -19.953 tors. eta vs tors. theta energy: -48.750 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -553.566380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.566380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.392875 (E_RNA) where: Base-Base interactions energy: -406.831 where: short stacking energy: -152.429 Base-Backbone interact. energy: -0.111 local terms energy: -147.451145 where: bonds (distance) C4'-P energy: -30.723 bonds (distance) P-C4' energy: -24.673 flat angles C4'-P-C4' energy: -28.336 flat angles P-C4'-P energy: -14.363 tors. eta vs tors. theta energy: -49.356 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -561.411393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.411393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.793798 (E_RNA) where: Base-Base interactions energy: -414.384 where: short stacking energy: -160.527 Base-Backbone interact. energy: -0.020 local terms energy: -147.389269 where: bonds (distance) C4'-P energy: -21.112 bonds (distance) P-C4' energy: -25.576 flat angles C4'-P-C4' energy: -31.297 flat angles P-C4'-P energy: -19.353 tors. eta vs tors. theta energy: -50.050 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -544.650639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.650639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.104559 (E_RNA) where: Base-Base interactions energy: -416.290 where: short stacking energy: -153.611 Base-Backbone interact. energy: -0.291 local terms energy: -130.379254 where: bonds (distance) C4'-P energy: -19.089 bonds (distance) P-C4' energy: -21.286 flat angles C4'-P-C4' energy: -30.100 flat angles P-C4'-P energy: -15.555 tors. eta vs tors. theta energy: -44.349 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.856 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -614.689624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.689624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.843959 (E_RNA) where: Base-Base interactions energy: -443.373 where: short stacking energy: -171.749 Base-Backbone interact. energy: -0.001 local terms energy: -171.469758 where: bonds (distance) C4'-P energy: -30.383 bonds (distance) P-C4' energy: -28.518 flat angles C4'-P-C4' energy: -35.159 flat angles P-C4'-P energy: -28.173 tors. eta vs tors. theta energy: -49.237 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -601.696208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.696208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.215246 (E_RNA) where: Base-Base interactions energy: -440.809 where: short stacking energy: -168.679 Base-Backbone interact. energy: -0.132 local terms energy: -161.274334 where: bonds (distance) C4'-P energy: -28.574 bonds (distance) P-C4' energy: -28.676 flat angles C4'-P-C4' energy: -32.807 flat angles P-C4'-P energy: -20.047 tors. eta vs tors. theta energy: -51.170 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -600.601666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.601666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.611891 (E_RNA) where: Base-Base interactions energy: -439.657 where: short stacking energy: -169.889 Base-Backbone interact. energy: -0.001 local terms energy: -160.954473 where: bonds (distance) C4'-P energy: -27.297 bonds (distance) P-C4' energy: -31.291 flat angles C4'-P-C4' energy: -30.696 flat angles P-C4'-P energy: -21.319 tors. eta vs tors. theta energy: -50.351 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: 4, replica: 2 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -591.672840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.672840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.750773 (E_RNA) where: Base-Base interactions energy: -433.638 where: short stacking energy: -165.925 Base-Backbone interact. energy: -0.001 local terms energy: -158.112002 where: bonds (distance) C4'-P energy: -23.456 bonds (distance) P-C4' energy: -28.242 flat angles C4'-P-C4' energy: -29.412 flat angles P-C4'-P energy: -24.329 tors. eta vs tors. theta energy: -52.673 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -562.865802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.865802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.553895 (E_RNA) where: Base-Base interactions energy: -424.246 where: short stacking energy: -167.732 Base-Backbone interact. energy: -0.014 local terms energy: -139.293935 where: bonds (distance) C4'-P energy: -19.173 bonds (distance) P-C4' energy: -26.824 flat angles C4'-P-C4' energy: -27.565 flat angles P-C4'-P energy: -21.575 tors. eta vs tors. theta energy: -44.157 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -570.317467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.317467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.493739 (E_RNA) where: Base-Base interactions energy: -429.315 where: short stacking energy: -167.864 Base-Backbone interact. energy: -0.003 local terms energy: -141.175201 where: bonds (distance) C4'-P energy: -16.692 bonds (distance) P-C4' energy: -23.772 flat angles C4'-P-C4' energy: -29.109 flat angles P-C4'-P energy: -22.691 tors. eta vs tors. theta energy: -48.911 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -582.831829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.831829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.145664 (E_RNA) where: Base-Base interactions energy: -432.128 where: short stacking energy: -166.726 Base-Backbone interact. energy: 2.115 local terms energy: -153.133531 where: bonds (distance) C4'-P energy: -26.180 bonds (distance) P-C4' energy: -28.223 flat angles C4'-P-C4' energy: -32.446 flat angles P-C4'-P energy: -17.264 tors. eta vs tors. theta energy: -49.021 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: 9 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -565.353562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.353562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.771273 (E_RNA) where: Base-Base interactions energy: -413.553 where: short stacking energy: -159.603 Base-Backbone interact. energy: -0.001 local terms energy: -152.217307 where: bonds (distance) C4'-P energy: -26.797 bonds (distance) P-C4' energy: -25.385 flat angles C4'-P-C4' energy: -32.541 flat angles P-C4'-P energy: -20.851 tors. eta vs tors. theta energy: -46.644 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: 9, replica: 10 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -549.496781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.496781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.588523 (E_RNA) where: Base-Base interactions energy: -417.689 where: short stacking energy: -161.605 Base-Backbone interact. energy: -0.020 local terms energy: -132.879541 where: bonds (distance) C4'-P energy: -20.084 bonds (distance) P-C4' energy: -27.860 flat angles C4'-P-C4' energy: -25.032 flat angles P-C4'-P energy: -12.676 tors. eta vs tors. theta energy: -47.228 Dist. restrs. and SS energy: 1.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -554.928099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.928099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.743180 (E_RNA) where: Base-Base interactions energy: -411.992 where: short stacking energy: -159.450 Base-Backbone interact. energy: -0.011 local terms energy: -145.804621 where: bonds (distance) C4'-P energy: -21.469 bonds (distance) P-C4' energy: -21.240 flat angles C4'-P-C4' energy: -30.618 flat angles P-C4'-P energy: -21.041 tors. eta vs tors. theta energy: -51.436 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.064 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -606.460244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.460244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.780299 (E_RNA) where: Base-Base interactions energy: -436.919 where: short stacking energy: -168.200 Base-Backbone interact. energy: 0.358 local terms energy: -170.219148 where: bonds (distance) C4'-P energy: -29.765 bonds (distance) P-C4' energy: -30.525 flat angles C4'-P-C4' energy: -34.912 flat angles P-C4'-P energy: -24.289 tors. eta vs tors. theta energy: -50.729 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: 7 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -612.603841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.603841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.713899 (E_RNA) where: Base-Base interactions energy: -441.281 where: short stacking energy: -170.438 Base-Backbone interact. energy: -0.003 local terms energy: -171.429793 where: bonds (distance) C4'-P energy: -30.066 bonds (distance) P-C4' energy: -33.204 flat angles C4'-P-C4' energy: -30.218 flat angles P-C4'-P energy: -27.388 tors. eta vs tors. theta energy: -50.555 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -604.424473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.424473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.573138 (E_RNA) where: Base-Base interactions energy: -439.793 where: short stacking energy: -171.708 Base-Backbone interact. energy: -0.000 local terms energy: -164.779632 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -29.336 flat angles C4'-P-C4' energy: -32.410 flat angles P-C4'-P energy: -28.751 tors. eta vs tors. theta energy: -49.932 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: 2 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -589.954883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.954883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.321855 (E_RNA) where: Base-Base interactions energy: -434.629 where: short stacking energy: -169.433 Base-Backbone interact. energy: -0.001 local terms energy: -156.917006 where: bonds (distance) C4'-P energy: -31.364 bonds (distance) P-C4' energy: -20.811 flat angles C4'-P-C4' energy: -31.858 flat angles P-C4'-P energy: -24.603 tors. eta vs tors. theta energy: -48.281 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.226 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -585.162450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.162450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.424404 (E_RNA) where: Base-Base interactions energy: -430.568 where: short stacking energy: -166.074 Base-Backbone interact. energy: -0.001 local terms energy: -155.835897 where: bonds (distance) C4'-P energy: -23.371 bonds (distance) P-C4' energy: -30.088 flat angles C4'-P-C4' energy: -28.137 flat angles P-C4'-P energy: -24.188 tors. eta vs tors. theta energy: -50.052 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.980 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -554.379044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.379044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.806676 (E_RNA) where: Base-Base interactions energy: -411.021 where: short stacking energy: -160.195 Base-Backbone interact. energy: -0.001 local terms energy: -143.784673 where: bonds (distance) C4'-P energy: -23.523 bonds (distance) P-C4' energy: -28.011 flat angles C4'-P-C4' energy: -22.911 flat angles P-C4'-P energy: -21.622 tors. eta vs tors. theta energy: -47.718 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -569.689425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.689425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.069082 (E_RNA) where: Base-Base interactions energy: -418.893 where: short stacking energy: -160.704 Base-Backbone interact. energy: -0.481 local terms energy: -150.694495 where: bonds (distance) C4'-P energy: -22.404 bonds (distance) P-C4' energy: -28.526 flat angles C4'-P-C4' energy: -31.406 flat angles P-C4'-P energy: -17.829 tors. eta vs tors. theta energy: -50.529 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -567.304179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.304179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.764481 (E_RNA) where: Base-Base interactions energy: -416.355 where: short stacking energy: -168.737 Base-Backbone interact. energy: -0.071 local terms energy: -151.337714 where: bonds (distance) C4'-P energy: -21.313 bonds (distance) P-C4' energy: -26.638 flat angles C4'-P-C4' energy: -35.972 flat angles P-C4'-P energy: -17.249 tors. eta vs tors. theta energy: -50.166 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -548.985581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.985581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.496864 (E_RNA) where: Base-Base interactions energy: -408.690 where: short stacking energy: -158.182 Base-Backbone interact. energy: -0.007 local terms energy: -140.800099 where: bonds (distance) C4'-P energy: -20.968 bonds (distance) P-C4' energy: -24.405 flat angles C4'-P-C4' energy: -28.394 flat angles P-C4'-P energy: -20.219 tors. eta vs tors. theta energy: -46.814 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: 10, replica: 10 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -556.925579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.925579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.209924 (E_RNA) where: Base-Base interactions energy: -412.197 where: short stacking energy: -159.318 Base-Backbone interact. energy: -0.000 local terms energy: -145.255460 where: bonds (distance) C4'-P energy: -24.733 bonds (distance) P-C4' energy: -12.482 flat angles C4'-P-C4' energy: -32.669 flat angles P-C4'-P energy: -24.359 tors. eta vs tors. theta energy: -51.013 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -610.720984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.720984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.853953 (E_RNA) where: Base-Base interactions energy: -444.509 where: short stacking energy: -172.649 Base-Backbone interact. energy: -0.044 local terms energy: -166.301424 where: bonds (distance) C4'-P energy: -25.396 bonds (distance) P-C4' energy: -31.062 flat angles C4'-P-C4' energy: -36.292 flat angles P-C4'-P energy: -23.341 tors. eta vs tors. theta energy: -50.211 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: 311 Temperature: 0.950000 Total energy: -608.623176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.623176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.929276 (E_RNA) where: Base-Base interactions energy: -444.850 where: short stacking energy: -172.869 Base-Backbone interact. energy: -0.001 local terms energy: -164.078366 where: bonds (distance) C4'-P energy: -24.210 bonds (distance) P-C4' energy: -27.180 flat angles C4'-P-C4' energy: -32.059 flat angles P-C4'-P energy: -28.357 tors. eta vs tors. theta energy: -52.272 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: 7 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -601.146472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.146472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.400886 (E_RNA) where: Base-Base interactions energy: -428.037 where: short stacking energy: -164.800 Base-Backbone interact. energy: -0.789 local terms energy: -172.574271 where: bonds (distance) C4'-P energy: -26.542 bonds (distance) P-C4' energy: -32.278 flat angles C4'-P-C4' energy: -34.162 flat angles P-C4'-P energy: -27.391 tors. eta vs tors. theta energy: -52.202 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -581.081839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.081839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.416285 (E_RNA) where: Base-Base interactions energy: -424.212 where: short stacking energy: -160.209 Base-Backbone interact. energy: -0.001 local terms energy: -157.203672 where: bonds (distance) C4'-P energy: -22.839 bonds (distance) P-C4' energy: -30.335 flat angles C4'-P-C4' energy: -31.300 flat angles P-C4'-P energy: -21.633 tors. eta vs tors. theta energy: -51.096 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -586.589214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.589214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.664926 (E_RNA) where: Base-Base interactions energy: -432.293 where: short stacking energy: -159.716 Base-Backbone interact. energy: -0.158 local terms energy: -154.214643 where: bonds (distance) C4'-P energy: -24.558 bonds (distance) P-C4' energy: -22.010 flat angles C4'-P-C4' energy: -32.075 flat angles P-C4'-P energy: -24.903 tors. eta vs tors. theta energy: -50.669 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: 6, replica: 9 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -579.937375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.937375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.303077 (E_RNA) where: Base-Base interactions energy: -431.976 where: short stacking energy: -167.724 Base-Backbone interact. energy: -0.000 local terms energy: -148.326617 where: bonds (distance) C4'-P energy: -26.393 bonds (distance) P-C4' energy: -23.242 flat angles C4'-P-C4' energy: -29.372 flat angles P-C4'-P energy: -17.222 tors. eta vs tors. theta energy: -52.097 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: 4 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -550.249803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.249803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.587653 (E_RNA) where: Base-Base interactions energy: -418.925 where: short stacking energy: -156.761 Base-Backbone interact. energy: -0.003 local terms energy: -131.659553 where: bonds (distance) C4'-P energy: -22.145 bonds (distance) P-C4' energy: -13.947 flat angles C4'-P-C4' energy: -29.180 flat angles P-C4'-P energy: -20.350 tors. eta vs tors. theta energy: -46.038 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -553.035309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.035309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.659747 (E_RNA) where: Base-Base interactions energy: -409.837 where: short stacking energy: -151.472 Base-Backbone interact. energy: -0.002 local terms energy: -143.820906 where: bonds (distance) C4'-P energy: -21.945 bonds (distance) P-C4' energy: -27.859 flat angles C4'-P-C4' energy: -25.945 flat angles P-C4'-P energy: -22.786 tors. eta vs tors. theta energy: -45.286 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -559.546498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.546498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.102283 (E_RNA) where: Base-Base interactions energy: -415.145 where: short stacking energy: -164.313 Base-Backbone interact. energy: -0.004 local terms energy: -144.953271 where: bonds (distance) C4'-P energy: -17.535 bonds (distance) P-C4' energy: -24.127 flat angles C4'-P-C4' energy: -31.109 flat angles P-C4'-P energy: -21.673 tors. eta vs tors. theta energy: -50.510 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -544.189636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.189636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.622315 (E_RNA) where: Base-Base interactions energy: -412.003 where: short stacking energy: -157.236 Base-Backbone interact. energy: -0.005 local terms energy: -132.614325 where: bonds (distance) C4'-P energy: -20.694 bonds (distance) P-C4' energy: -23.320 flat angles C4'-P-C4' energy: -25.915 flat angles P-C4'-P energy: -15.110 tors. eta vs tors. theta energy: -47.575 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -615.971726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.971726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.081378 (E_RNA) where: Base-Base interactions energy: -449.355 where: short stacking energy: -171.399 Base-Backbone interact. energy: -0.022 local terms energy: -166.703459 where: bonds (distance) C4'-P energy: -28.910 bonds (distance) P-C4' energy: -33.348 flat angles C4'-P-C4' energy: -30.092 flat angles P-C4'-P energy: -24.467 tors. eta vs tors. theta energy: -49.886 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -593.749426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.749426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.863496 (E_RNA) where: Base-Base interactions energy: -432.825 where: short stacking energy: -167.487 Base-Backbone interact. energy: -0.001 local terms energy: -161.037306 where: bonds (distance) C4'-P energy: -23.974 bonds (distance) P-C4' energy: -27.892 flat angles C4'-P-C4' energy: -36.682 flat angles P-C4'-P energy: -24.482 tors. eta vs tors. theta energy: -48.007 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: 3 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -601.434568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.434568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.130756 (E_RNA) where: Base-Base interactions energy: -437.110 where: short stacking energy: -170.285 Base-Backbone interact. energy: -0.001 local terms energy: -165.020069 where: bonds (distance) C4'-P energy: -29.336 bonds (distance) P-C4' energy: -29.025 flat angles C4'-P-C4' energy: -31.383 flat angles P-C4'-P energy: -24.308 tors. eta vs tors. theta energy: -50.968 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -582.836265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.836265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.087294 (E_RNA) where: Base-Base interactions energy: -431.670 where: short stacking energy: -169.718 Base-Backbone interact. energy: -0.004 local terms energy: -151.413821 where: bonds (distance) C4'-P energy: -25.291 bonds (distance) P-C4' energy: -25.839 flat angles C4'-P-C4' energy: -29.752 flat angles P-C4'-P energy: -19.504 tors. eta vs tors. theta energy: -51.028 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: 9 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -583.541743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.541743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.859639 (E_RNA) where: Base-Base interactions energy: -425.945 where: short stacking energy: -166.961 Base-Backbone interact. energy: -0.003 local terms energy: -158.142542 where: bonds (distance) C4'-P energy: -27.021 bonds (distance) P-C4' energy: -28.054 flat angles C4'-P-C4' energy: -31.759 flat angles P-C4'-P energy: -22.704 tors. eta vs tors. theta energy: -48.605 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.231 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -578.947597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.947597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.255180 (E_RNA) where: Base-Base interactions energy: -424.247 where: short stacking energy: -167.926 Base-Backbone interact. energy: -0.000 local terms energy: -155.007398 where: bonds (distance) C4'-P energy: -25.937 bonds (distance) P-C4' energy: -27.091 flat angles C4'-P-C4' energy: -26.881 flat angles P-C4'-P energy: -25.794 tors. eta vs tors. theta energy: -49.304 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -559.830275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.830275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.074015 (E_RNA) where: Base-Base interactions energy: -414.787 where: short stacking energy: -163.274 Base-Backbone interact. energy: -0.045 local terms energy: -145.241312 where: bonds (distance) C4'-P energy: -22.155 bonds (distance) P-C4' energy: -22.696 flat angles C4'-P-C4' energy: -31.595 flat angles P-C4'-P energy: -23.072 tors. eta vs tors. theta energy: -45.723 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: 8, replica: 4 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -552.319102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.319102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.518662 (E_RNA) where: Base-Base interactions energy: -414.685 where: short stacking energy: -156.936 Base-Backbone interact. energy: -0.011 local terms energy: -137.823572 where: bonds (distance) C4'-P energy: -22.688 bonds (distance) P-C4' energy: -18.480 flat angles C4'-P-C4' energy: -22.612 flat angles P-C4'-P energy: -25.081 tors. eta vs tors. theta energy: -48.962 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -550.423088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.423088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.946680 (E_RNA) where: Base-Base interactions energy: -408.733 where: short stacking energy: -150.842 Base-Backbone interact. energy: -0.002 local terms energy: -142.212280 where: bonds (distance) C4'-P energy: -18.655 bonds (distance) P-C4' energy: -24.753 flat angles C4'-P-C4' energy: -28.900 flat angles P-C4'-P energy: -21.822 tors. eta vs tors. theta energy: -48.082 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -560.547205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.547205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.772633 (E_RNA) where: Base-Base interactions energy: -418.687 where: short stacking energy: -154.744 Base-Backbone interact. energy: -0.042 local terms energy: -142.043893 where: bonds (distance) C4'-P energy: -18.538 bonds (distance) P-C4' energy: -27.482 flat angles C4'-P-C4' energy: -28.601 flat angles P-C4'-P energy: -17.749 tors. eta vs tors. theta energy: -49.675 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -611.267633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.267633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.604075 (E_RNA) where: Base-Base interactions energy: -441.890 where: short stacking energy: -174.778 Base-Backbone interact. energy: -0.005 local terms energy: -169.709402 where: bonds (distance) C4'-P energy: -23.309 bonds (distance) P-C4' energy: -32.453 flat angles C4'-P-C4' energy: -35.751 flat angles P-C4'-P energy: -26.350 tors. eta vs tors. theta energy: -51.847 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -607.553840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.553840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.893992 (E_RNA) where: Base-Base interactions energy: -442.975 where: short stacking energy: -171.837 Base-Backbone interact. energy: -0.005 local terms energy: -164.914021 where: bonds (distance) C4'-P energy: -25.643 bonds (distance) P-C4' energy: -29.299 flat angles C4'-P-C4' energy: -31.909 flat angles P-C4'-P energy: -26.841 tors. eta vs tors. theta energy: -51.221 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: 313 Temperature: 1.000000 Total energy: -595.168035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.168035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.317650 (E_RNA) where: Base-Base interactions energy: -435.969 where: short stacking energy: -167.187 Base-Backbone interact. energy: -0.003 local terms energy: -159.345489 where: bonds (distance) C4'-P energy: -26.535 bonds (distance) P-C4' energy: -27.219 flat angles C4'-P-C4' energy: -30.821 flat angles P-C4'-P energy: -24.895 tors. eta vs tors. theta energy: -49.875 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -593.735522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.735522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.790915 (E_RNA) where: Base-Base interactions energy: -439.469 where: short stacking energy: -167.798 Base-Backbone interact. energy: -0.004 local terms energy: -154.317947 where: bonds (distance) C4'-P energy: -20.777 bonds (distance) P-C4' energy: -26.119 flat angles C4'-P-C4' energy: -32.479 flat angles P-C4'-P energy: -25.316 tors. eta vs tors. theta energy: -49.627 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: 5, replica: 9 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -581.282999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.282999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.616448 (E_RNA) where: Base-Base interactions energy: -427.507 where: short stacking energy: -166.510 Base-Backbone interact. energy: -0.000 local terms energy: -155.418473 where: bonds (distance) C4'-P energy: -24.630 bonds (distance) P-C4' energy: -26.786 flat angles C4'-P-C4' energy: -30.007 flat angles P-C4'-P energy: -24.457 tors. eta vs tors. theta energy: -49.538 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.310 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -581.935456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.935456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.079291 (E_RNA) where: Base-Base interactions energy: -430.996 where: short stacking energy: -162.629 Base-Backbone interact. energy: -0.122 local terms energy: -150.960605 where: bonds (distance) C4'-P energy: -28.011 bonds (distance) P-C4' energy: -19.019 flat angles C4'-P-C4' energy: -32.284 flat angles P-C4'-P energy: -23.730 tors. eta vs tors. theta energy: -47.915 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: 7, replica: 1 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -571.713803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.713803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.993264 (E_RNA) where: Base-Base interactions energy: -424.654 where: short stacking energy: -166.585 Base-Backbone interact. energy: -0.000 local terms energy: -147.338416 where: bonds (distance) C4'-P energy: -19.990 bonds (distance) P-C4' energy: -23.047 flat angles C4'-P-C4' energy: -32.225 flat angles P-C4'-P energy: -23.209 tors. eta vs tors. theta energy: -48.867 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: 8, replica: 10 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -573.905239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.905239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.230513 (E_RNA) where: Base-Base interactions energy: -430.537 where: short stacking energy: -165.491 Base-Backbone interact. energy: -0.005 local terms energy: -143.688532 where: bonds (distance) C4'-P energy: -19.496 bonds (distance) P-C4' energy: -24.890 flat angles C4'-P-C4' energy: -28.669 flat angles P-C4'-P energy: -21.356 tors. eta vs tors. theta energy: -49.278 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: 4 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -544.104349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.104349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.483996 (E_RNA) where: Base-Base interactions energy: -415.998 where: short stacking energy: -164.258 Base-Backbone interact. energy: -0.044 local terms energy: -129.442573 where: bonds (distance) C4'-P energy: -15.386 bonds (distance) P-C4' energy: -24.227 flat angles C4'-P-C4' energy: -27.374 flat angles P-C4'-P energy: -17.039 tors. eta vs tors. theta energy: -45.415 Dist. restrs. and SS energy: 1.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -548.084105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.084105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.424871 (E_RNA) where: Base-Base interactions energy: -402.189 where: short stacking energy: -150.541 Base-Backbone interact. energy: -0.001 local terms energy: -146.234912 where: bonds (distance) C4'-P energy: -27.439 bonds (distance) P-C4' energy: -22.842 flat angles C4'-P-C4' energy: -29.205 flat angles P-C4'-P energy: -19.827 tors. eta vs tors. theta energy: -46.921 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: 1, replica: 3 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -613.431165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.431165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.758667 (E_RNA) where: Base-Base interactions energy: -452.832 where: short stacking energy: -177.273 Base-Backbone interact. energy: -0.001 local terms energy: -160.925180 where: bonds (distance) C4'-P energy: -30.852 bonds (distance) P-C4' energy: -29.116 flat angles C4'-P-C4' energy: -31.726 flat angles P-C4'-P energy: -21.928 tors. eta vs tors. theta energy: -47.303 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -603.806069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.806069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.230539 (E_RNA) where: Base-Base interactions energy: -439.197 where: short stacking energy: -169.803 Base-Backbone interact. energy: -0.213 local terms energy: -164.820838 where: bonds (distance) C4'-P energy: -30.966 bonds (distance) P-C4' energy: -27.530 flat angles C4'-P-C4' energy: -32.924 flat angles P-C4'-P energy: -21.050 tors. eta vs tors. theta energy: -52.351 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -597.734055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.734055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.966129 (E_RNA) where: Base-Base interactions energy: -438.725 where: short stacking energy: -168.148 Base-Backbone interact. energy: -0.002 local terms energy: -159.238808 where: bonds (distance) C4'-P energy: -29.315 bonds (distance) P-C4' energy: -26.364 flat angles C4'-P-C4' energy: -31.133 flat angles P-C4'-P energy: -22.031 tors. eta vs tors. theta energy: -50.396 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: 7 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -588.415765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.415765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.507740 (E_RNA) where: Base-Base interactions energy: -433.873 where: short stacking energy: -165.846 Base-Backbone interact. energy: -0.001 local terms energy: -154.633982 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -28.367 flat angles C4'-P-C4' energy: -30.251 flat angles P-C4'-P energy: -22.287 tors. eta vs tors. theta energy: -47.432 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -594.736263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.736263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.065480 (E_RNA) where: Base-Base interactions energy: -433.029 where: short stacking energy: -168.857 Base-Backbone interact. energy: -0.001 local terms energy: -162.035389 where: bonds (distance) C4'-P energy: -29.291 bonds (distance) P-C4' energy: -25.506 flat angles C4'-P-C4' energy: -33.346 flat angles P-C4'-P energy: -24.627 tors. eta vs tors. theta energy: -49.264 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -584.171448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.171448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.479239 (E_RNA) where: Base-Base interactions energy: -431.658 where: short stacking energy: -163.619 Base-Backbone interact. energy: -0.001 local terms energy: -153.962953 where: bonds (distance) C4'-P energy: -27.850 bonds (distance) P-C4' energy: -24.432 flat angles C4'-P-C4' energy: -23.945 flat angles P-C4'-P energy: -27.412 tors. eta vs tors. theta energy: -50.325 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.142 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -564.337902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.337902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.945188 (E_RNA) where: Base-Base interactions energy: -422.245 where: short stacking energy: -160.885 Base-Backbone interact. energy: -0.158 local terms energy: -142.541234 where: bonds (distance) C4'-P energy: -22.612 bonds (distance) P-C4' energy: -23.930 flat angles C4'-P-C4' energy: -29.389 flat angles P-C4'-P energy: -20.779 tors. eta vs tors. theta energy: -45.831 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: 8, replica: 1 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -568.181998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.181998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.344230 (E_RNA) where: Base-Base interactions energy: -422.852 where: short stacking energy: -160.339 Base-Backbone interact. energy: -0.211 local terms energy: -145.768676 where: bonds (distance) C4'-P energy: -25.278 bonds (distance) P-C4' energy: -20.747 flat angles C4'-P-C4' energy: -30.499 flat angles P-C4'-P energy: -20.916 tors. eta vs tors. theta energy: -48.329 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.487 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -559.220607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.220607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.637575 (E_RNA) where: Base-Base interactions energy: -420.016 where: short stacking energy: -161.899 Base-Backbone interact. energy: -0.004 local terms energy: -139.617546 where: bonds (distance) C4'-P energy: -16.985 bonds (distance) P-C4' energy: -22.698 flat angles C4'-P-C4' energy: -30.566 flat angles P-C4'-P energy: -20.444 tors. eta vs tors. theta energy: -48.925 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: 4 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -545.911893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.911893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.929066 (E_RNA) where: Base-Base interactions energy: -398.868 where: short stacking energy: -155.616 Base-Backbone interact. energy: -0.042 local terms energy: -148.019282 where: bonds (distance) C4'-P energy: -21.299 bonds (distance) P-C4' energy: -29.394 flat angles C4'-P-C4' energy: -26.477 flat angles P-C4'-P energy: -25.240 tors. eta vs tors. theta energy: -45.609 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -613.396198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.396198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.420886 (E_RNA) where: Base-Base interactions energy: -444.778 where: short stacking energy: -174.352 Base-Backbone interact. energy: -0.122 local terms energy: -168.611625 where: bonds (distance) C4'-P energy: -32.808 bonds (distance) P-C4' energy: -27.528 flat angles C4'-P-C4' energy: -33.375 flat angles P-C4'-P energy: -26.298 tors. eta vs tors. theta energy: -48.603 Dist. restrs. and SS energy: 0.025 (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: 5 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -600.841552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.841552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.896756 (E_RNA) where: Base-Base interactions energy: -436.086 where: short stacking energy: -169.121 Base-Backbone interact. energy: -0.001 local terms energy: -164.810583 where: bonds (distance) C4'-P energy: -26.305 bonds (distance) P-C4' energy: -28.485 flat angles C4'-P-C4' energy: -34.854 flat angles P-C4'-P energy: -24.197 tors. eta vs tors. theta energy: -50.971 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: 8 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -610.001328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.001328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.017374 (E_RNA) where: Base-Base interactions energy: -445.091 where: short stacking energy: -173.724 Base-Backbone interact. energy: -0.001 local terms energy: -164.924706 where: bonds (distance) C4'-P energy: -32.737 bonds (distance) P-C4' energy: -27.502 flat angles C4'-P-C4' energy: -31.160 flat angles P-C4'-P energy: -25.949 tors. eta vs tors. theta energy: -47.577 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -596.213762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.213762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.339124 (E_RNA) where: Base-Base interactions energy: -438.681 where: short stacking energy: -174.268 Base-Backbone interact. energy: -0.003 local terms energy: -157.654918 where: bonds (distance) C4'-P energy: -24.880 bonds (distance) P-C4' energy: -31.677 flat angles C4'-P-C4' energy: -30.263 flat angles P-C4'-P energy: -20.174 tors. eta vs tors. theta energy: -50.661 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -586.912622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.912622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.228265 (E_RNA) where: Base-Base interactions energy: -432.899 where: short stacking energy: -165.146 Base-Backbone interact. energy: -0.001 local terms energy: -154.328418 where: bonds (distance) C4'-P energy: -19.939 bonds (distance) P-C4' energy: -24.889 flat angles C4'-P-C4' energy: -33.148 flat angles P-C4'-P energy: -25.928 tors. eta vs tors. theta energy: -50.425 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: 315 Temperature: 1.150000 Total energy: -581.313058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.313058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.741484 (E_RNA) where: Base-Base interactions energy: -418.859 where: short stacking energy: -163.707 Base-Backbone interact. energy: -0.001 local terms energy: -162.881096 where: bonds (distance) C4'-P energy: -29.961 bonds (distance) P-C4' energy: -27.398 flat angles C4'-P-C4' energy: -31.686 flat angles P-C4'-P energy: -23.930 tors. eta vs tors. theta energy: -49.906 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -564.805341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.805341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.088439 (E_RNA) where: Base-Base interactions energy: -416.417 where: short stacking energy: -161.339 Base-Backbone interact. energy: -0.004 local terms energy: -148.897122 where: bonds (distance) C4'-P energy: -25.346 bonds (distance) P-C4' energy: -19.655 flat angles C4'-P-C4' energy: -35.062 flat angles P-C4'-P energy: -18.799 tors. eta vs tors. theta energy: -50.034 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -565.424734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.424734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.355304 (E_RNA) where: Base-Base interactions energy: -426.135 where: short stacking energy: -169.996 Base-Backbone interact. energy: -0.449 local terms energy: -141.044698 where: bonds (distance) C4'-P energy: -12.101 bonds (distance) P-C4' energy: -29.696 flat angles C4'-P-C4' energy: -32.195 flat angles P-C4'-P energy: -18.460 tors. eta vs tors. theta energy: -48.592 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.274 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -545.041383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.041383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.783764 (E_RNA) where: Base-Base interactions energy: -413.354 where: short stacking energy: -165.001 Base-Backbone interact. energy: -0.123 local terms energy: -132.306428 where: bonds (distance) C4'-P energy: -13.883 bonds (distance) P-C4' energy: -15.721 flat angles C4'-P-C4' energy: -35.240 flat angles P-C4'-P energy: -19.263 tors. eta vs tors. theta energy: -48.200 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -550.234680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.234680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.615277 (E_RNA) where: Base-Base interactions energy: -413.113 where: short stacking energy: -158.148 Base-Backbone interact. energy: -0.001 local terms energy: -137.501553 where: bonds (distance) C4'-P energy: -22.426 bonds (distance) P-C4' energy: -20.156 flat angles C4'-P-C4' energy: -30.136 flat angles P-C4'-P energy: -17.388 tors. eta vs tors. theta energy: -47.395 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: 1, replica: 5 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -613.194244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.194244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.285571 (E_RNA) where: Base-Base interactions energy: -444.874 where: short stacking energy: -176.163 Base-Backbone interact. energy: -0.000 local terms energy: -168.411711 where: bonds (distance) C4'-P energy: -30.946 bonds (distance) P-C4' energy: -29.346 flat angles C4'-P-C4' energy: -33.462 flat angles P-C4'-P energy: -22.438 tors. eta vs tors. theta energy: -52.219 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -600.383784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.383784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.508552 (E_RNA) where: Base-Base interactions energy: -439.699 where: short stacking energy: -168.759 Base-Backbone interact. energy: -0.000 local terms energy: -161.047243 where: bonds (distance) C4'-P energy: -30.241 bonds (distance) P-C4' energy: -31.037 flat angles C4'-P-C4' energy: -28.510 flat angles P-C4'-P energy: -20.691 tors. eta vs tors. theta energy: -50.568 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.238 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -601.634038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.634038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.797461 (E_RNA) where: Base-Base interactions energy: -431.749 where: short stacking energy: -169.358 Base-Backbone interact. energy: -0.004 local terms energy: -170.044205 where: bonds (distance) C4'-P energy: -31.588 bonds (distance) P-C4' energy: -28.227 flat angles C4'-P-C4' energy: -34.842 flat angles P-C4'-P energy: -23.367 tors. eta vs tors. theta energy: -52.021 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -590.399653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.399653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.692792 (E_RNA) where: Base-Base interactions energy: -433.968 where: short stacking energy: -168.059 Base-Backbone interact. energy: -0.003 local terms energy: -156.721730 where: bonds (distance) C4'-P energy: -23.588 bonds (distance) P-C4' energy: -29.981 flat angles C4'-P-C4' energy: -30.231 flat angles P-C4'-P energy: -23.170 tors. eta vs tors. theta energy: -49.752 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -580.257263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.257263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.525639 (E_RNA) where: Base-Base interactions energy: -426.461 where: short stacking energy: -162.551 Base-Backbone interact. energy: -0.007 local terms energy: -154.057372 where: bonds (distance) C4'-P energy: -21.569 bonds (distance) P-C4' energy: -26.742 flat angles C4'-P-C4' energy: -28.516 flat angles P-C4'-P energy: -25.444 tors. eta vs tors. theta energy: -51.787 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: 9 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -572.911570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.911570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.633835 (E_RNA) where: Base-Base interactions energy: -428.021 where: short stacking energy: -170.079 Base-Backbone interact. energy: -0.001 local terms energy: -145.611786 where: bonds (distance) C4'-P energy: -23.365 bonds (distance) P-C4' energy: -25.391 flat angles C4'-P-C4' energy: -25.240 flat angles P-C4'-P energy: -20.784 tors. eta vs tors. theta energy: -50.832 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: 7, replica: 10 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -563.403287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.403287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.700837 (E_RNA) where: Base-Base interactions energy: -424.181 where: short stacking energy: -161.257 Base-Backbone interact. energy: -0.007 local terms energy: -141.041363 where: bonds (distance) C4'-P energy: -14.526 bonds (distance) P-C4' energy: -27.331 flat angles C4'-P-C4' energy: -29.989 flat angles P-C4'-P energy: -22.796 tors. eta vs tors. theta energy: -46.399 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.529 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -567.130206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.130206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.355169 (E_RNA) where: Base-Base interactions energy: -421.743 where: short stacking energy: -160.577 Base-Backbone interact. energy: -0.002 local terms energy: -146.571745 where: bonds (distance) C4'-P energy: -15.632 bonds (distance) P-C4' energy: -25.697 flat angles C4'-P-C4' energy: -31.020 flat angles P-C4'-P energy: -23.344 tors. eta vs tors. theta energy: -50.879 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.962 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -558.479909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.479909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.895677 (E_RNA) where: Base-Base interactions energy: -417.020 where: short stacking energy: -162.666 Base-Backbone interact. energy: -0.007 local terms energy: -141.868656 where: bonds (distance) C4'-P energy: -18.879 bonds (distance) P-C4' energy: -21.202 flat angles C4'-P-C4' energy: -31.462 flat angles P-C4'-P energy: -23.087 tors. eta vs tors. theta energy: -47.240 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -551.609273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.609273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.076369 (E_RNA) where: Base-Base interactions energy: -410.417 where: short stacking energy: -155.443 Base-Backbone interact. energy: -0.024 local terms energy: -141.635391 where: bonds (distance) C4'-P energy: -14.882 bonds (distance) P-C4' energy: -26.215 flat angles C4'-P-C4' energy: -32.427 flat angles P-C4'-P energy: -19.851 tors. eta vs tors. theta energy: -48.260 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -618.157395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.157395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.276736 (E_RNA) where: Base-Base interactions energy: -443.597 where: short stacking energy: -174.296 Base-Backbone interact. energy: -0.314 local terms energy: -174.365350 where: bonds (distance) C4'-P energy: -28.923 bonds (distance) P-C4' energy: -31.859 flat angles C4'-P-C4' energy: -36.386 flat angles P-C4'-P energy: -25.003 tors. eta vs tors. theta energy: -52.194 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: 8 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -602.068906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.068906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.580246 (E_RNA) where: Base-Base interactions energy: -438.250 where: short stacking energy: -171.178 Base-Backbone interact. energy: -1.111 local terms energy: -163.218992 where: bonds (distance) C4'-P energy: -26.524 bonds (distance) P-C4' energy: -27.867 flat angles C4'-P-C4' energy: -32.510 flat angles P-C4'-P energy: -26.613 tors. eta vs tors. theta energy: -49.705 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -605.651904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.651904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.056853 (E_RNA) where: Base-Base interactions energy: -443.978 where: short stacking energy: -169.939 Base-Backbone interact. energy: -0.005 local terms energy: -162.074243 where: bonds (distance) C4'-P energy: -25.193 bonds (distance) P-C4' energy: -29.290 flat angles C4'-P-C4' energy: -31.945 flat angles P-C4'-P energy: -24.582 tors. eta vs tors. theta energy: -51.064 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: 4, replica: 7 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -587.978401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.978401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.007917 (E_RNA) where: Base-Base interactions energy: -422.176 where: short stacking energy: -160.986 Base-Backbone interact. energy: -0.001 local terms energy: -165.831500 where: bonds (distance) C4'-P energy: -27.129 bonds (distance) P-C4' energy: -26.174 flat angles C4'-P-C4' energy: -34.444 flat angles P-C4'-P energy: -27.328 tors. eta vs tors. theta energy: -50.756 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -587.468116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.468116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.908079 (E_RNA) where: Base-Base interactions energy: -435.263 where: short stacking energy: -166.349 Base-Backbone interact. energy: -0.001 local terms energy: -152.644459 where: bonds (distance) C4'-P energy: -16.476 bonds (distance) P-C4' energy: -27.286 flat angles C4'-P-C4' energy: -34.303 flat angles P-C4'-P energy: -23.614 tors. eta vs tors. theta energy: -50.966 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -573.750816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.750816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.045975 (E_RNA) where: Base-Base interactions energy: -429.932 where: short stacking energy: -165.943 Base-Backbone interact. energy: -0.008 local terms energy: -144.105774 where: bonds (distance) C4'-P energy: -20.174 bonds (distance) P-C4' energy: -26.544 flat angles C4'-P-C4' energy: -28.167 flat angles P-C4'-P energy: -19.079 tors. eta vs tors. theta energy: -50.141 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -566.039844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.039844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.356932 (E_RNA) where: Base-Base interactions energy: -414.331 where: short stacking energy: -161.868 Base-Backbone interact. energy: -0.156 local terms energy: -151.869480 where: bonds (distance) C4'-P energy: -17.142 bonds (distance) P-C4' energy: -24.348 flat angles C4'-P-C4' energy: -33.518 flat angles P-C4'-P energy: -26.802 tors. eta vs tors. theta energy: -50.058 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -561.097416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.097416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.311467 (E_RNA) where: Base-Base interactions energy: -422.557 where: short stacking energy: -163.722 Base-Backbone interact. energy: -0.000 local terms energy: -138.754159 where: bonds (distance) C4'-P energy: -19.760 bonds (distance) P-C4' energy: -21.567 flat angles C4'-P-C4' energy: -30.205 flat angles P-C4'-P energy: -19.640 tors. eta vs tors. theta energy: -47.582 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -549.878612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.878612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.490081 (E_RNA) where: Base-Base interactions energy: -410.706 where: short stacking energy: -151.997 Base-Backbone interact. energy: -0.002 local terms energy: -139.781651 where: bonds (distance) C4'-P energy: -19.440 bonds (distance) P-C4' energy: -26.949 flat angles C4'-P-C4' energy: -29.477 flat angles P-C4'-P energy: -19.869 tors. eta vs tors. theta energy: -44.047 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: 10, replica: 6 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -548.689654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.689654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.248422 (E_RNA) where: Base-Base interactions energy: -400.607 where: short stacking energy: -152.877 Base-Backbone interact. energy: -0.254 local terms energy: -148.387648 where: bonds (distance) C4'-P energy: -23.604 bonds (distance) P-C4' energy: -20.805 flat angles C4'-P-C4' energy: -30.734 flat angles P-C4'-P energy: -24.505 tors. eta vs tors. theta energy: -48.740 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: 1, replica: 8 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -615.103628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.103628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.732753 (E_RNA) where: Base-Base interactions energy: -448.625 where: short stacking energy: -175.668 Base-Backbone interact. energy: -0.239 local terms energy: -166.868646 where: bonds (distance) C4'-P energy: -31.498 bonds (distance) P-C4' energy: -32.401 flat angles C4'-P-C4' energy: -28.593 flat angles P-C4'-P energy: -23.859 tors. eta vs tors. theta energy: -50.517 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -603.372776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.372776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.669662 (E_RNA) where: Base-Base interactions energy: -443.330 where: short stacking energy: -172.897 Base-Backbone interact. energy: -0.003 local terms energy: -160.336099 where: bonds (distance) C4'-P energy: -19.856 bonds (distance) P-C4' energy: -28.607 flat angles C4'-P-C4' energy: -36.189 flat angles P-C4'-P energy: -24.790 tors. eta vs tors. theta energy: -50.895 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -595.078471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.078471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.130396 (E_RNA) where: Base-Base interactions energy: -430.154 where: short stacking energy: -161.196 Base-Backbone interact. energy: -0.000 local terms energy: -164.975888 where: bonds (distance) C4'-P energy: -30.571 bonds (distance) P-C4' energy: -27.089 flat angles C4'-P-C4' energy: -31.077 flat angles P-C4'-P energy: -26.510 tors. eta vs tors. theta energy: -49.729 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -587.993945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.993945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.618814 (E_RNA) where: Base-Base interactions energy: -434.972 where: short stacking energy: -169.255 Base-Backbone interact. energy: -0.002 local terms energy: -153.644930 where: bonds (distance) C4'-P energy: -27.539 bonds (distance) P-C4' energy: -26.147 flat angles C4'-P-C4' energy: -30.738 flat angles P-C4'-P energy: -20.505 tors. eta vs tors. theta energy: -48.715 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: 5, replica: 9 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -579.008692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.008692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.522883 (E_RNA) where: Base-Base interactions energy: -430.445 where: short stacking energy: -170.352 Base-Backbone interact. energy: -0.002 local terms energy: -151.130411 where: bonds (distance) C4'-P energy: -25.130 bonds (distance) P-C4' energy: -20.819 flat angles C4'-P-C4' energy: -30.542 flat angles P-C4'-P energy: -24.265 tors. eta vs tors. theta energy: -50.374 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.055 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -574.616146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.616146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.994511 (E_RNA) where: Base-Base interactions energy: -426.477 where: short stacking energy: -171.536 Base-Backbone interact. energy: -0.003 local terms energy: -148.514547 where: bonds (distance) C4'-P energy: -25.245 bonds (distance) P-C4' energy: -18.886 flat angles C4'-P-C4' energy: -32.399 flat angles P-C4'-P energy: -21.363 tors. eta vs tors. theta energy: -50.622 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: 7, replica: 4 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -570.420284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.420284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.793970 (E_RNA) where: Base-Base interactions energy: -420.506 where: short stacking energy: -158.773 Base-Backbone interact. energy: -0.002 local terms energy: -150.286204 where: bonds (distance) C4'-P energy: -24.860 bonds (distance) P-C4' energy: -23.106 flat angles C4'-P-C4' energy: -31.903 flat angles P-C4'-P energy: -21.052 tors. eta vs tors. theta energy: -49.366 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: 10 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -568.038546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.038546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.610839 (E_RNA) where: Base-Base interactions energy: -411.889 where: short stacking energy: -157.998 Base-Backbone interact. energy: -0.299 local terms energy: -156.611097 where: bonds (distance) C4'-P energy: -25.380 bonds (distance) P-C4' energy: -30.149 flat angles C4'-P-C4' energy: -32.355 flat angles P-C4'-P energy: -19.075 tors. eta vs tors. theta energy: -49.653 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -552.361802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.361802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.975269 (E_RNA) where: Base-Base interactions energy: -418.176 where: short stacking energy: -162.402 Base-Backbone interact. energy: -0.003 local terms energy: -134.796859 where: bonds (distance) C4'-P energy: -19.905 bonds (distance) P-C4' energy: -19.770 flat angles C4'-P-C4' energy: -27.135 flat angles P-C4'-P energy: -18.284 tors. eta vs tors. theta energy: -49.703 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: 10, replica: 1 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -538.154583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.154583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.509445 (E_RNA) where: Base-Base interactions energy: -400.619 where: short stacking energy: -153.136 Base-Backbone interact. energy: -0.003 local terms energy: -137.886740 where: bonds (distance) C4'-P energy: -24.683 bonds (distance) P-C4' energy: -19.970 flat angles C4'-P-C4' energy: -27.957 flat angles P-C4'-P energy: -18.850 tors. eta vs tors. theta energy: -46.426 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -612.285626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.285626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.375228 (E_RNA) where: Base-Base interactions energy: -448.601 where: short stacking energy: -172.898 Base-Backbone interact. energy: -0.001 local terms energy: -163.773164 where: bonds (distance) C4'-P energy: -26.475 bonds (distance) P-C4' energy: -29.905 flat angles C4'-P-C4' energy: -30.252 flat angles P-C4'-P energy: -27.690 tors. eta vs tors. theta energy: -49.451 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: 319 Temperature: 0.950000 Total energy: -606.279684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.279684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.693244 (E_RNA) where: Base-Base interactions energy: -443.063 where: short stacking energy: -173.991 Base-Backbone interact. energy: -0.041 local terms energy: -163.589097 where: bonds (distance) C4'-P energy: -27.774 bonds (distance) P-C4' energy: -27.469 flat angles C4'-P-C4' energy: -31.087 flat angles P-C4'-P energy: -27.750 tors. eta vs tors. theta energy: -49.508 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -597.652889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.652889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.822620 (E_RNA) where: Base-Base interactions energy: -439.748 where: short stacking energy: -173.393 Base-Backbone interact. energy: -0.005 local terms energy: -158.068943 where: bonds (distance) C4'-P energy: -28.821 bonds (distance) P-C4' energy: -27.869 flat angles C4'-P-C4' energy: -31.761 flat angles P-C4'-P energy: -23.214 tors. eta vs tors. theta energy: -46.405 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: 4, replica: 9 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -588.026497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.026497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.233882 (E_RNA) where: Base-Base interactions energy: -429.586 where: short stacking energy: -165.790 Base-Backbone interact. energy: -0.002 local terms energy: -158.836547 where: bonds (distance) C4'-P energy: -26.999 bonds (distance) P-C4' energy: -30.596 flat angles C4'-P-C4' energy: -28.663 flat angles P-C4'-P energy: -24.568 tors. eta vs tors. theta energy: -48.010 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -586.636834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.636834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.811688 (E_RNA) where: Base-Base interactions energy: -426.585 where: short stacking energy: -167.498 Base-Backbone interact. energy: -0.001 local terms energy: -160.226554 where: bonds (distance) C4'-P energy: -25.461 bonds (distance) P-C4' energy: -31.331 flat angles C4'-P-C4' energy: -29.796 flat angles P-C4'-P energy: -24.616 tors. eta vs tors. theta energy: -49.022 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -583.637539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.637539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.784869 (E_RNA) where: Base-Base interactions energy: -437.397 where: short stacking energy: -168.880 Base-Backbone interact. energy: -0.043 local terms energy: -146.344702 where: bonds (distance) C4'-P energy: -22.629 bonds (distance) P-C4' energy: -21.214 flat angles C4'-P-C4' energy: -30.920 flat angles P-C4'-P energy: -23.657 tors. eta vs tors. theta energy: -47.924 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: 7, replica: 2 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -568.385659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.385659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.895363 (E_RNA) where: Base-Base interactions energy: -424.685 where: short stacking energy: -161.132 Base-Backbone interact. energy: -0.043 local terms energy: -144.167946 where: bonds (distance) C4'-P energy: -20.401 bonds (distance) P-C4' energy: -25.240 flat angles C4'-P-C4' energy: -29.558 flat angles P-C4'-P energy: -18.429 tors. eta vs tors. theta energy: -50.539 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -568.639549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.639549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.988349 (E_RNA) where: Base-Base interactions energy: -423.754 where: short stacking energy: -159.661 Base-Backbone interact. energy: -0.168 local terms energy: -145.067108 where: bonds (distance) C4'-P energy: -20.818 bonds (distance) P-C4' energy: -28.581 flat angles C4'-P-C4' energy: -30.167 flat angles P-C4'-P energy: -16.388 tors. eta vs tors. theta energy: -49.113 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -539.604100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.604100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.048541 (E_RNA) where: Base-Base interactions energy: -399.873 where: short stacking energy: -150.383 Base-Backbone interact. energy: -0.002 local terms energy: -140.173507 where: bonds (distance) C4'-P energy: -22.338 bonds (distance) P-C4' energy: -24.661 flat angles C4'-P-C4' energy: -24.530 flat angles P-C4'-P energy: -23.913 tors. eta vs tors. theta energy: -44.733 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -541.979963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.979963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.289843 (E_RNA) where: Base-Base interactions energy: -416.308 where: short stacking energy: -160.882 Base-Backbone interact. energy: -0.125 local terms energy: -125.857248 where: bonds (distance) C4'-P energy: -15.484 bonds (distance) P-C4' energy: -15.366 flat angles C4'-P-C4' energy: -28.014 flat angles P-C4'-P energy: -21.516 tors. eta vs tors. theta energy: -45.478 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: 1, replica: 5 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -606.316660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.316660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.536648 (E_RNA) where: Base-Base interactions energy: -444.018 where: short stacking energy: -172.178 Base-Backbone interact. energy: -0.001 local terms energy: -162.517334 where: bonds (distance) C4'-P energy: -22.897 bonds (distance) P-C4' energy: -30.283 flat angles C4'-P-C4' energy: -32.319 flat angles P-C4'-P energy: -25.368 tors. eta vs tors. theta energy: -51.650 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -600.113016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.113016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.213421 (E_RNA) where: Base-Base interactions energy: -440.469 where: short stacking energy: -170.130 Base-Backbone interact. energy: -0.001 local terms energy: -159.743982 where: bonds (distance) C4'-P energy: -26.978 bonds (distance) P-C4' energy: -26.524 flat angles C4'-P-C4' energy: -32.110 flat angles P-C4'-P energy: -24.350 tors. eta vs tors. theta energy: -49.781 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -597.458567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.458567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.782622 (E_RNA) where: Base-Base interactions energy: -446.908 where: short stacking energy: -172.784 Base-Backbone interact. energy: -0.001 local terms energy: -150.874267 where: bonds (distance) C4'-P energy: -23.549 bonds (distance) P-C4' energy: -23.756 flat angles C4'-P-C4' energy: -31.301 flat angles P-C4'-P energy: -23.124 tors. eta vs tors. theta energy: -49.144 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: 9 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -582.677545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.677545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.965966 (E_RNA) where: Base-Base interactions energy: -433.067 where: short stacking energy: -168.005 Base-Backbone interact. energy: -0.252 local terms energy: -149.816014 where: bonds (distance) C4'-P energy: -11.940 bonds (distance) P-C4' energy: -28.566 flat angles C4'-P-C4' energy: -32.208 flat angles P-C4'-P energy: -26.381 tors. eta vs tors. theta energy: -50.722 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -589.656769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.656769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.194789 (E_RNA) where: Base-Base interactions energy: -433.815 where: short stacking energy: -166.033 Base-Backbone interact. energy: -0.000 local terms energy: -156.379715 where: bonds (distance) C4'-P energy: -20.977 bonds (distance) P-C4' energy: -23.599 flat angles C4'-P-C4' energy: -35.021 flat angles P-C4'-P energy: -24.923 tors. eta vs tors. theta energy: -51.860 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: 6, replica: 7 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -573.787226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.787226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.260789 (E_RNA) where: Base-Base interactions energy: -421.009 where: short stacking energy: -163.232 Base-Backbone interact. energy: -0.002 local terms energy: -153.249364 where: bonds (distance) C4'-P energy: -26.212 bonds (distance) P-C4' energy: -28.285 flat angles C4'-P-C4' energy: -29.399 flat angles P-C4'-P energy: -22.016 tors. eta vs tors. theta energy: -47.338 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: 6 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -567.817463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.817463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.047579 (E_RNA) where: Base-Base interactions energy: -422.377 where: short stacking energy: -157.008 Base-Backbone interact. energy: -0.124 local terms energy: -145.546357 where: bonds (distance) C4'-P energy: -22.666 bonds (distance) P-C4' energy: -27.653 flat angles C4'-P-C4' energy: -31.592 flat angles P-C4'-P energy: -14.065 tors. eta vs tors. theta energy: -49.571 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -572.600491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.600491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.005232 (E_RNA) where: Base-Base interactions energy: -423.620 where: short stacking energy: -166.372 Base-Backbone interact. energy: -0.013 local terms energy: -149.372999 where: bonds (distance) C4'-P energy: -21.420 bonds (distance) P-C4' energy: -24.910 flat angles C4'-P-C4' energy: -33.514 flat angles P-C4'-P energy: -20.252 tors. eta vs tors. theta energy: -49.277 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -531.225368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.225368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.949329 (E_RNA) where: Base-Base interactions energy: -386.911 where: short stacking energy: -145.605 Base-Backbone interact. energy: -0.002 local terms energy: -145.036245 where: bonds (distance) C4'-P energy: -21.125 bonds (distance) P-C4' energy: -25.948 flat angles C4'-P-C4' energy: -29.922 flat angles P-C4'-P energy: -23.440 tors. eta vs tors. theta energy: -44.601 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -524.369486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.369486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.912132 (E_RNA) where: Base-Base interactions energy: -408.718 where: short stacking energy: -155.080 Base-Backbone interact. energy: 1.984 local terms energy: -119.843655 where: bonds (distance) C4'-P energy: -12.161 bonds (distance) P-C4' energy: -11.080 flat angles C4'-P-C4' energy: -31.953 flat angles P-C4'-P energy: -18.151 tors. eta vs tors. theta energy: -46.499 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.666 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -619.213644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.213644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.413180 (E_RNA) where: Base-Base interactions energy: -444.528 where: short stacking energy: -169.849 Base-Backbone interact. energy: -0.000 local terms energy: -174.885143 where: bonds (distance) C4'-P energy: -32.839 bonds (distance) P-C4' energy: -31.171 flat angles C4'-P-C4' energy: -34.417 flat angles P-C4'-P energy: -26.850 tors. eta vs tors. theta energy: -49.608 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: 8 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -598.666080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.666080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.932052 (E_RNA) where: Base-Base interactions energy: -439.280 where: short stacking energy: -165.500 Base-Backbone interact. energy: -0.009 local terms energy: -159.643858 where: bonds (distance) C4'-P energy: -26.458 bonds (distance) P-C4' energy: -30.588 flat angles C4'-P-C4' energy: -29.144 flat angles P-C4'-P energy: -23.152 tors. eta vs tors. theta energy: -50.302 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -592.358391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.358391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.632338 (E_RNA) where: Base-Base interactions energy: -429.087 where: short stacking energy: -166.992 Base-Backbone interact. energy: -0.001 local terms energy: -163.605577 where: bonds (distance) C4'-P energy: -27.745 bonds (distance) P-C4' energy: -27.328 flat angles C4'-P-C4' energy: -33.062 flat angles P-C4'-P energy: -24.503 tors. eta vs tors. theta energy: -50.967 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -592.846234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.846234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.929774 (E_RNA) where: Base-Base interactions energy: -435.835 where: short stacking energy: -163.065 Base-Backbone interact. energy: -0.291 local terms energy: -156.803138 where: bonds (distance) C4'-P energy: -29.129 bonds (distance) P-C4' energy: -24.277 flat angles C4'-P-C4' energy: -27.843 flat angles P-C4'-P energy: -24.817 tors. eta vs tors. theta energy: -50.738 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -580.433274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.433274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.804023 (E_RNA) where: Base-Base interactions energy: -425.158 where: short stacking energy: -163.635 Base-Backbone interact. energy: -0.010 local terms energy: -155.636093 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -28.141 flat angles C4'-P-C4' energy: -31.324 flat angles P-C4'-P energy: -25.939 tors. eta vs tors. theta energy: -47.433 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -574.281760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.281760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.669250 (E_RNA) where: Base-Base interactions energy: -421.818 where: short stacking energy: -164.655 Base-Backbone interact. energy: -0.209 local terms energy: -152.642207 where: bonds (distance) C4'-P energy: -26.355 bonds (distance) P-C4' energy: -24.427 flat angles C4'-P-C4' energy: -33.216 flat angles P-C4'-P energy: -20.838 tors. eta vs tors. theta energy: -47.806 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: 7 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -569.664077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.664077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.509644 (E_RNA) where: Base-Base interactions energy: -412.559 where: short stacking energy: -160.268 Base-Backbone interact. energy: -0.678 local terms energy: -157.273405 where: bonds (distance) C4'-P energy: -25.217 bonds (distance) P-C4' energy: -29.009 flat angles C4'-P-C4' energy: -33.407 flat angles P-C4'-P energy: -21.382 tors. eta vs tors. theta energy: -48.258 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -567.011112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.011112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.243696 (E_RNA) where: Base-Base interactions energy: -410.648 where: short stacking energy: -156.588 Base-Backbone interact. energy: -0.002 local terms energy: -156.593907 where: bonds (distance) C4'-P energy: -24.574 bonds (distance) P-C4' energy: -24.522 flat angles C4'-P-C4' energy: -34.677 flat angles P-C4'-P energy: -22.599 tors. eta vs tors. theta energy: -50.223 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -546.036150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.036150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.544394 (E_RNA) where: Base-Base interactions energy: -411.483 where: short stacking energy: -153.414 Base-Backbone interact. energy: -0.216 local terms energy: -134.845278 where: bonds (distance) C4'-P energy: -22.126 bonds (distance) P-C4' energy: -20.476 flat angles C4'-P-C4' energy: -24.107 flat angles P-C4'-P energy: -22.122 tors. eta vs tors. theta energy: -46.014 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: 10 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -526.893142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.893142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.281712 (E_RNA) where: Base-Base interactions energy: -407.222 where: short stacking energy: -155.030 Base-Backbone interact. energy: 0.795 local terms energy: -120.855215 where: bonds (distance) C4'-P energy: -21.972 bonds (distance) P-C4' energy: -18.378 flat angles C4'-P-C4' energy: -17.448 flat angles P-C4'-P energy: -16.933 tors. eta vs tors. theta energy: -46.124 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: 5 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -612.006627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.006627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.170666 (E_RNA) where: Base-Base interactions energy: -438.964 where: short stacking energy: -168.231 Base-Backbone interact. energy: -0.289 local terms energy: -172.918018 where: bonds (distance) C4'-P energy: -28.726 bonds (distance) P-C4' energy: -34.034 flat angles C4'-P-C4' energy: -35.625 flat angles P-C4'-P energy: -24.040 tors. eta vs tors. theta energy: -50.492 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -597.002765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.002765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.155831 (E_RNA) where: Base-Base interactions energy: -431.786 where: short stacking energy: -164.296 Base-Backbone interact. energy: -0.023 local terms energy: -165.346819 where: bonds (distance) C4'-P energy: -31.645 bonds (distance) P-C4' energy: -28.216 flat angles C4'-P-C4' energy: -35.622 flat angles P-C4'-P energy: -21.904 tors. eta vs tors. theta energy: -47.960 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -601.627489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.627489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.770326 (E_RNA) where: Base-Base interactions energy: -433.574 where: short stacking energy: -166.037 Base-Backbone interact. energy: -0.001 local terms energy: -168.194980 where: bonds (distance) C4'-P energy: -28.855 bonds (distance) P-C4' energy: -32.414 flat angles C4'-P-C4' energy: -34.359 flat angles P-C4'-P energy: -22.170 tors. eta vs tors. theta energy: -50.397 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: 3 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -583.876941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.876941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.128646 (E_RNA) where: Base-Base interactions energy: -429.434 where: short stacking energy: -162.487 Base-Backbone interact. energy: -0.243 local terms energy: -154.451772 where: bonds (distance) C4'-P energy: -20.457 bonds (distance) P-C4' energy: -26.839 flat angles C4'-P-C4' energy: -33.469 flat angles P-C4'-P energy: -22.494 tors. eta vs tors. theta energy: -51.193 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: 5, replica: 4 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -586.432468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.432468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.679135 (E_RNA) where: Base-Base interactions energy: -435.465 where: short stacking energy: -168.145 Base-Backbone interact. energy: -0.001 local terms energy: -151.212638 where: bonds (distance) C4'-P energy: -22.503 bonds (distance) P-C4' energy: -22.771 flat angles C4'-P-C4' energy: -32.994 flat angles P-C4'-P energy: -23.235 tors. eta vs tors. theta energy: -49.711 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -574.490205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.490205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.606745 (E_RNA) where: Base-Base interactions energy: -421.518 where: short stacking energy: -162.640 Base-Backbone interact. energy: 0.619 local terms energy: -153.707752 where: bonds (distance) C4'-P energy: -21.980 bonds (distance) P-C4' energy: -29.857 flat angles C4'-P-C4' energy: -29.427 flat angles P-C4'-P energy: -24.675 tors. eta vs tors. theta energy: -47.769 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: 2 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -574.925758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.925758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.279593 (E_RNA) where: Base-Base interactions energy: -420.892 where: short stacking energy: -162.494 Base-Backbone interact. energy: -0.000 local terms energy: -154.387408 where: bonds (distance) C4'-P energy: -29.311 bonds (distance) P-C4' energy: -21.820 flat angles C4'-P-C4' energy: -29.443 flat angles P-C4'-P energy: -22.777 tors. eta vs tors. theta energy: -51.036 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: 8, replica: 7 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -556.323689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.323689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.479851 (E_RNA) where: Base-Base interactions energy: -416.511 where: short stacking energy: -158.885 Base-Backbone interact. energy: -0.002 local terms energy: -139.966158 where: bonds (distance) C4'-P energy: -22.965 bonds (distance) P-C4' energy: -16.244 flat angles C4'-P-C4' energy: -27.168 flat angles P-C4'-P energy: -23.679 tors. eta vs tors. theta energy: -49.910 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -530.334106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.334106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.817506 (E_RNA) where: Base-Base interactions energy: -398.571 where: short stacking energy: -151.795 Base-Backbone interact. energy: -0.044 local terms energy: -132.202001 where: bonds (distance) C4'-P energy: -21.266 bonds (distance) P-C4' energy: -26.661 flat angles C4'-P-C4' energy: -23.448 flat angles P-C4'-P energy: -16.283 tors. eta vs tors. theta energy: -44.544 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: 10, replica: 1 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -558.114176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.114176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.354248 (E_RNA) where: Base-Base interactions energy: -413.930 where: short stacking energy: -159.021 Base-Backbone interact. energy: -0.003 local terms energy: -144.420870 where: bonds (distance) C4'-P energy: -24.917 bonds (distance) P-C4' energy: -31.702 flat angles C4'-P-C4' energy: -23.778 flat angles P-C4'-P energy: -14.993 tors. eta vs tors. theta energy: -49.031 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: 1, replica: 5 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -612.843866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.843866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.934570 (E_RNA) where: Base-Base interactions energy: -451.023 where: short stacking energy: -177.631 Base-Backbone interact. energy: -0.001 local terms energy: -161.911215 where: bonds (distance) C4'-P energy: -24.298 bonds (distance) P-C4' energy: -27.777 flat angles C4'-P-C4' energy: -34.819 flat angles P-C4'-P energy: -24.429 tors. eta vs tors. theta energy: -50.588 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -609.740218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.740218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.948435 (E_RNA) where: Base-Base interactions energy: -444.159 where: short stacking energy: -175.870 Base-Backbone interact. energy: -0.003 local terms energy: -165.786326 where: bonds (distance) C4'-P energy: -27.011 bonds (distance) P-C4' energy: -24.211 flat angles C4'-P-C4' energy: -34.928 flat angles P-C4'-P energy: -28.701 tors. eta vs tors. theta energy: -50.936 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -600.242913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.242913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.501107 (E_RNA) where: Base-Base interactions energy: -439.953 where: short stacking energy: -173.612 Base-Backbone interact. energy: -0.004 local terms energy: -160.543170 where: bonds (distance) C4'-P energy: -26.517 bonds (distance) P-C4' energy: -27.108 flat angles C4'-P-C4' energy: -32.651 flat angles P-C4'-P energy: -23.758 tors. eta vs tors. theta energy: -50.509 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -589.142567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.142567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.336092 (E_RNA) where: Base-Base interactions energy: -435.136 where: short stacking energy: -169.138 Base-Backbone interact. energy: -0.001 local terms energy: -154.199279 where: bonds (distance) C4'-P energy: -29.463 bonds (distance) P-C4' energy: -20.968 flat angles C4'-P-C4' energy: -32.479 flat angles P-C4'-P energy: -22.430 tors. eta vs tors. theta energy: -48.860 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -584.217360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.217360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.649945 (E_RNA) where: Base-Base interactions energy: -435.068 where: short stacking energy: -171.330 Base-Backbone interact. energy: -0.123 local terms energy: -149.459068 where: bonds (distance) C4'-P energy: -20.411 bonds (distance) P-C4' energy: -22.802 flat angles C4'-P-C4' energy: -29.275 flat angles P-C4'-P energy: -26.794 tors. eta vs tors. theta energy: -50.177 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: 6 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -587.691071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.691071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.829476 (E_RNA) where: Base-Base interactions energy: -435.315 where: short stacking energy: -169.609 Base-Backbone interact. energy: -0.009 local terms energy: -152.505770 where: bonds (distance) C4'-P energy: -20.455 bonds (distance) P-C4' energy: -29.056 flat angles C4'-P-C4' energy: -29.856 flat angles P-C4'-P energy: -22.571 tors. eta vs tors. theta energy: -50.567 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -572.009505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.009505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.404406 (E_RNA) where: Base-Base interactions energy: -422.818 where: short stacking energy: -164.144 Base-Backbone interact. energy: -0.001 local terms energy: -149.585318 where: bonds (distance) C4'-P energy: -26.919 bonds (distance) P-C4' energy: -24.890 flat angles C4'-P-C4' energy: -28.204 flat angles P-C4'-P energy: -18.457 tors. eta vs tors. theta energy: -51.115 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: 7 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -563.619516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.619516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.873724 (E_RNA) where: Base-Base interactions energy: -421.833 where: short stacking energy: -157.885 Base-Backbone interact. energy: -0.000 local terms energy: -142.040755 where: bonds (distance) C4'-P energy: -18.592 bonds (distance) P-C4' energy: -19.857 flat angles C4'-P-C4' energy: -31.295 flat angles P-C4'-P energy: -21.547 tors. eta vs tors. theta energy: -50.750 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: 9, replica: 10 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -523.946820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.946820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.556569 (E_RNA) where: Base-Base interactions energy: -388.861 where: short stacking energy: -142.136 Base-Backbone interact. energy: -0.003 local terms energy: -135.692386 where: bonds (distance) C4'-P energy: -20.438 bonds (distance) P-C4' energy: -22.065 flat angles C4'-P-C4' energy: -27.918 flat angles P-C4'-P energy: -21.926 tors. eta vs tors. theta energy: -43.346 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: 1 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -553.303192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.303192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.934988 (E_RNA) where: Base-Base interactions energy: -413.372 where: short stacking energy: -162.574 Base-Backbone interact. energy: -0.006 local terms energy: -140.557131 where: bonds (distance) C4'-P energy: -17.466 bonds (distance) P-C4' energy: -31.636 flat angles C4'-P-C4' energy: -23.955 flat angles P-C4'-P energy: -20.122 tors. eta vs tors. theta energy: -47.378 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -618.242057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.242057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.487527 (E_RNA) where: Base-Base interactions energy: -449.054 where: short stacking energy: -176.229 Base-Backbone interact. energy: -0.041 local terms energy: -169.392530 where: bonds (distance) C4'-P energy: -29.868 bonds (distance) P-C4' energy: -27.102 flat angles C4'-P-C4' energy: -34.652 flat angles P-C4'-P energy: -26.942 tors. eta vs tors. theta energy: -50.829 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: 324 Temperature: 0.950000 Total energy: -609.518574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.518574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.682156 (E_RNA) where: Base-Base interactions energy: -441.118 where: short stacking energy: -175.663 Base-Backbone interact. energy: -0.005 local terms energy: -168.558887 where: bonds (distance) C4'-P energy: -27.485 bonds (distance) P-C4' energy: -29.658 flat angles C4'-P-C4' energy: -32.924 flat angles P-C4'-P energy: -27.835 tors. eta vs tors. theta energy: -50.657 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: 4 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -595.017750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.017750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.464332 (E_RNA) where: Base-Base interactions energy: -438.815 where: short stacking energy: -168.308 Base-Backbone interact. energy: -0.001 local terms energy: -156.648038 where: bonds (distance) C4'-P energy: -21.536 bonds (distance) P-C4' energy: -30.309 flat angles C4'-P-C4' energy: -30.326 flat angles P-C4'-P energy: -23.145 tors. eta vs tors. theta energy: -51.331 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -591.119317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.119317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.503456 (E_RNA) where: Base-Base interactions energy: -433.496 where: short stacking energy: -168.807 Base-Backbone interact. energy: -0.044 local terms energy: -157.962864 where: bonds (distance) C4'-P energy: -24.931 bonds (distance) P-C4' energy: -28.459 flat angles C4'-P-C4' energy: -36.090 flat angles P-C4'-P energy: -19.861 tors. eta vs tors. theta energy: -48.621 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -588.339570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.339570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.497139 (E_RNA) where: Base-Base interactions energy: -426.068 where: short stacking energy: -165.281 Base-Backbone interact. energy: -0.005 local terms energy: -162.424204 where: bonds (distance) C4'-P energy: -29.174 bonds (distance) P-C4' energy: -27.118 flat angles C4'-P-C4' energy: -35.864 flat angles P-C4'-P energy: -20.026 tors. eta vs tors. theta energy: -50.243 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: 6, replica: 3 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -573.424061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.424061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.177442 (E_RNA) where: Base-Base interactions energy: -415.998 where: short stacking energy: -159.829 Base-Backbone interact. energy: -0.002 local terms energy: -158.959866 where: bonds (distance) C4'-P energy: -26.973 bonds (distance) P-C4' energy: -29.706 flat angles C4'-P-C4' energy: -32.059 flat angles P-C4'-P energy: -23.677 tors. eta vs tors. theta energy: -46.546 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.782 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -575.577839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.577839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.815052 (E_RNA) where: Base-Base interactions energy: -420.717 where: short stacking energy: -154.787 Base-Backbone interact. energy: -0.001 local terms energy: -155.097550 where: bonds (distance) C4'-P energy: -28.709 bonds (distance) P-C4' energy: -23.013 flat angles C4'-P-C4' energy: -30.601 flat angles P-C4'-P energy: -22.280 tors. eta vs tors. theta energy: -50.494 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -563.678667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.678667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.894448 (E_RNA) where: Base-Base interactions energy: -417.710 where: short stacking energy: -163.926 Base-Backbone interact. energy: -0.003 local terms energy: -146.181251 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -23.866 flat angles C4'-P-C4' energy: -29.866 flat angles P-C4'-P energy: -19.044 tors. eta vs tors. theta energy: -49.531 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -555.118422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.118422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.485498 (E_RNA) where: Base-Base interactions energy: -415.665 where: short stacking energy: -161.033 Base-Backbone interact. energy: -0.002 local terms energy: -139.818444 where: bonds (distance) C4'-P energy: -21.390 bonds (distance) P-C4' energy: -24.763 flat angles C4'-P-C4' energy: -28.560 flat angles P-C4'-P energy: -16.250 tors. eta vs tors. theta energy: -48.855 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -534.157319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.157319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.416208 (E_RNA) where: Base-Base interactions energy: -405.738 where: short stacking energy: -154.396 Base-Backbone interact. energy: -0.015 local terms energy: -128.662901 where: bonds (distance) C4'-P energy: -15.140 bonds (distance) P-C4' energy: -24.098 flat angles C4'-P-C4' energy: -26.303 flat angles P-C4'-P energy: -20.756 tors. eta vs tors. theta energy: -42.366 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -608.905741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.905741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.037736 (E_RNA) where: Base-Base interactions energy: -446.702 where: short stacking energy: -172.349 Base-Backbone interact. energy: -0.001 local terms energy: -162.334679 where: bonds (distance) C4'-P energy: -31.580 bonds (distance) P-C4' energy: -25.143 flat angles C4'-P-C4' energy: -35.324 flat angles P-C4'-P energy: -22.146 tors. eta vs tors. theta energy: -48.142 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -607.809986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.809986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.863725 (E_RNA) where: Base-Base interactions energy: -444.549 where: short stacking energy: -166.165 Base-Backbone interact. energy: -0.008 local terms energy: -163.306948 where: bonds (distance) C4'-P energy: -26.009 bonds (distance) P-C4' energy: -28.320 flat angles C4'-P-C4' energy: -32.105 flat angles P-C4'-P energy: -26.661 tors. eta vs tors. theta energy: -50.211 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -597.145961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.145961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.555305 (E_RNA) where: Base-Base interactions energy: -425.994 where: short stacking energy: -167.777 Base-Backbone interact. energy: -0.588 local terms energy: -170.973134 where: bonds (distance) C4'-P energy: -28.637 bonds (distance) P-C4' energy: -31.088 flat angles C4'-P-C4' energy: -33.696 flat angles P-C4'-P energy: -27.768 tors. eta vs tors. theta energy: -49.784 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -573.240844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.240844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.660720 (E_RNA) where: Base-Base interactions energy: -427.920 where: short stacking energy: -165.549 Base-Backbone interact. energy: -0.004 local terms energy: -145.736380 where: bonds (distance) C4'-P energy: -19.705 bonds (distance) P-C4' energy: -20.729 flat angles C4'-P-C4' energy: -30.151 flat angles P-C4'-P energy: -25.565 tors. eta vs tors. theta energy: -49.586 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: 325 Temperature: 1.100000 Total energy: -585.470098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.470098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.494524 (E_RNA) where: Base-Base interactions energy: -429.606 where: short stacking energy: -161.111 Base-Backbone interact. energy: -0.000 local terms energy: -155.887765 where: bonds (distance) C4'-P energy: -22.016 bonds (distance) P-C4' energy: -28.317 flat angles C4'-P-C4' energy: -32.565 flat angles P-C4'-P energy: -24.451 tors. eta vs tors. theta energy: -48.538 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -581.903868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.903868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.301423 (E_RNA) where: Base-Base interactions energy: -421.992 where: short stacking energy: -170.385 Base-Backbone interact. energy: -0.001 local terms energy: -160.307775 where: bonds (distance) C4'-P energy: -28.773 bonds (distance) P-C4' energy: -29.932 flat angles C4'-P-C4' energy: -32.700 flat angles P-C4'-P energy: -19.234 tors. eta vs tors. theta energy: -49.670 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: 3 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -565.089610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.089610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.666205 (E_RNA) where: Base-Base interactions energy: -422.329 where: short stacking energy: -164.143 Base-Backbone interact. energy: -0.042 local terms energy: -143.295402 where: bonds (distance) C4'-P energy: -19.519 bonds (distance) P-C4' energy: -18.692 flat angles C4'-P-C4' energy: -30.135 flat angles P-C4'-P energy: -26.464 tors. eta vs tors. theta energy: -48.485 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -565.329920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.329920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.886147 (E_RNA) where: Base-Base interactions energy: -431.566 where: short stacking energy: -166.050 Base-Backbone interact. energy: -0.005 local terms energy: -134.315254 where: bonds (distance) C4'-P energy: -17.032 bonds (distance) P-C4' energy: -22.722 flat angles C4'-P-C4' energy: -22.909 flat angles P-C4'-P energy: -23.711 tors. eta vs tors. theta energy: -47.942 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: 9, replica: 7 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -538.974015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.974015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.346623 (E_RNA) where: Base-Base interactions energy: -406.453 where: short stacking energy: -154.158 Base-Backbone interact. energy: -0.002 local terms energy: -132.891796 where: bonds (distance) C4'-P energy: -27.339 bonds (distance) P-C4' energy: -22.241 flat angles C4'-P-C4' energy: -25.460 flat angles P-C4'-P energy: -10.031 tors. eta vs tors. theta energy: -47.821 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: 10 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -539.185917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.185917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.955939 (E_RNA) where: Base-Base interactions energy: -407.471 where: short stacking energy: -154.201 Base-Backbone interact. energy: -0.299 local terms energy: -132.393371 where: bonds (distance) C4'-P energy: -18.297 bonds (distance) P-C4' energy: -26.096 flat angles C4'-P-C4' energy: -29.390 flat angles P-C4'-P energy: -10.325 tors. eta vs tors. theta energy: -48.285 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -613.888711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.888711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.129402 (E_RNA) where: Base-Base interactions energy: -445.598 where: short stacking energy: -170.528 Base-Backbone interact. energy: -0.122 local terms energy: -168.409530 where: bonds (distance) C4'-P energy: -27.899 bonds (distance) P-C4' energy: -29.143 flat angles C4'-P-C4' energy: -34.064 flat angles P-C4'-P energy: -25.022 tors. eta vs tors. theta energy: -52.282 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -606.096017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.096017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.393403 (E_RNA) where: Base-Base interactions energy: -446.651 where: short stacking energy: -172.864 Base-Backbone interact. energy: -0.007 local terms energy: -159.734936 where: bonds (distance) C4'-P energy: -23.918 bonds (distance) P-C4' energy: -29.350 flat angles C4'-P-C4' energy: -33.308 flat angles P-C4'-P energy: -22.977 tors. eta vs tors. theta energy: -50.182 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -588.931838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.931838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.449533 (E_RNA) where: Base-Base interactions energy: -431.161 where: short stacking energy: -167.277 Base-Backbone interact. energy: -0.295 local terms energy: -157.993423 where: bonds (distance) C4'-P energy: -27.025 bonds (distance) P-C4' energy: -28.269 flat angles C4'-P-C4' energy: -28.524 flat angles P-C4'-P energy: -23.149 tors. eta vs tors. theta energy: -51.026 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: 9 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -595.096075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.096075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.217201 (E_RNA) where: Base-Base interactions energy: -441.647 where: short stacking energy: -170.880 Base-Backbone interact. energy: -0.001 local terms energy: -154.712575 where: bonds (distance) C4'-P energy: -19.346 bonds (distance) P-C4' energy: -29.468 flat angles C4'-P-C4' energy: -33.713 flat angles P-C4'-P energy: -22.769 tors. eta vs tors. theta energy: -49.417 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.143 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -584.335044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.335044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.456434 (E_RNA) where: Base-Base interactions energy: -426.251 where: short stacking energy: -162.602 Base-Backbone interact. energy: -0.007 local terms energy: -158.198609 where: bonds (distance) C4'-P energy: -27.904 bonds (distance) P-C4' energy: -29.128 flat angles C4'-P-C4' energy: -28.130 flat angles P-C4'-P energy: -24.082 tors. eta vs tors. theta energy: -48.955 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: 2 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -579.501814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.501814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.668189 (E_RNA) where: Base-Base interactions energy: -426.599 where: short stacking energy: -164.313 Base-Backbone interact. energy: -0.001 local terms energy: -153.067881 where: bonds (distance) C4'-P energy: -28.582 bonds (distance) P-C4' energy: -22.852 flat angles C4'-P-C4' energy: -30.577 flat angles P-C4'-P energy: -21.470 tors. eta vs tors. theta energy: -49.587 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -565.253074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.253074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.610008 (E_RNA) where: Base-Base interactions energy: -420.420 where: short stacking energy: -164.766 Base-Backbone interact. energy: -0.001 local terms energy: -145.188922 where: bonds (distance) C4'-P energy: -27.087 bonds (distance) P-C4' energy: -20.357 flat angles C4'-P-C4' energy: -26.392 flat angles P-C4'-P energy: -21.919 tors. eta vs tors. theta energy: -49.434 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: 8, replica: 3 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -563.271819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.271819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.555582 (E_RNA) where: Base-Base interactions energy: -410.847 where: short stacking energy: -156.684 Base-Backbone interact. energy: -0.000 local terms energy: -153.408420 where: bonds (distance) C4'-P energy: -25.008 bonds (distance) P-C4' energy: -25.909 flat angles C4'-P-C4' energy: -33.268 flat angles P-C4'-P energy: -19.014 tors. eta vs tors. theta energy: -50.210 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.701 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -538.450424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.450424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.743056 (E_RNA) where: Base-Base interactions energy: -416.975 where: short stacking energy: -159.023 Base-Backbone interact. energy: -0.002 local terms energy: -121.766283 where: bonds (distance) C4'-P energy: -10.379 bonds (distance) P-C4' energy: -13.147 flat angles C4'-P-C4' energy: -30.045 flat angles P-C4'-P energy: -21.662 tors. eta vs tors. theta energy: -46.533 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: 7 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -542.535068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.535068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.225046 (E_RNA) where: Base-Base interactions energy: -405.354 where: short stacking energy: -152.594 Base-Backbone interact. energy: -0.171 local terms energy: -137.700587 where: bonds (distance) C4'-P energy: -18.332 bonds (distance) P-C4' energy: -26.524 flat angles C4'-P-C4' energy: -30.184 flat angles P-C4'-P energy: -14.673 tors. eta vs tors. theta energy: -47.987 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -615.395447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.395447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.590372 (E_RNA) where: Base-Base interactions energy: -443.942 where: short stacking energy: -173.595 Base-Backbone interact. energy: -0.002 local terms energy: -171.646312 where: bonds (distance) C4'-P energy: -31.285 bonds (distance) P-C4' energy: -31.045 flat angles C4'-P-C4' energy: -30.685 flat angles P-C4'-P energy: -26.998 tors. eta vs tors. theta energy: -51.634 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -593.906242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.906242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.058447 (E_RNA) where: Base-Base interactions energy: -436.880 where: short stacking energy: -172.805 Base-Backbone interact. energy: -0.004 local terms energy: -157.174913 where: bonds (distance) C4'-P energy: -27.413 bonds (distance) P-C4' energy: -30.696 flat angles C4'-P-C4' energy: -33.423 flat angles P-C4'-P energy: -18.458 tors. eta vs tors. theta energy: -47.184 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -591.994237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.994237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.170056 (E_RNA) where: Base-Base interactions energy: -435.288 where: short stacking energy: -169.737 Base-Backbone interact. energy: -0.001 local terms energy: -156.881406 where: bonds (distance) C4'-P energy: -26.449 bonds (distance) P-C4' energy: -28.261 flat angles C4'-P-C4' energy: -31.905 flat angles P-C4'-P energy: -18.722 tors. eta vs tors. theta energy: -51.545 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: 8 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -588.271898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.271898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.512807 (E_RNA) where: Base-Base interactions energy: -435.959 where: short stacking energy: -170.274 Base-Backbone interact. energy: -0.001 local terms energy: -152.552950 where: bonds (distance) C4'-P energy: -26.195 bonds (distance) P-C4' energy: -26.593 flat angles C4'-P-C4' energy: -27.694 flat angles P-C4'-P energy: -23.449 tors. eta vs tors. theta energy: -48.622 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -578.092888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.092888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.777374 (E_RNA) where: Base-Base interactions energy: -422.013 where: short stacking energy: -160.192 Base-Backbone interact. energy: -0.001 local terms energy: -156.763676 where: bonds (distance) C4'-P energy: -24.255 bonds (distance) P-C4' energy: -28.046 flat angles C4'-P-C4' energy: -31.747 flat angles P-C4'-P energy: -21.779 tors. eta vs tors. theta energy: -50.938 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -573.475682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.475682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.779517 (E_RNA) where: Base-Base interactions energy: -416.327 where: short stacking energy: -159.924 Base-Backbone interact. energy: -0.001 local terms energy: -157.451497 where: bonds (distance) C4'-P energy: -28.317 bonds (distance) P-C4' energy: -22.308 flat angles C4'-P-C4' energy: -30.599 flat angles P-C4'-P energy: -24.625 tors. eta vs tors. theta energy: -51.601 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -563.748509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.748509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.099931 (E_RNA) where: Base-Base interactions energy: -422.880 where: short stacking energy: -165.146 Base-Backbone interact. energy: -0.453 local terms energy: -140.767559 where: bonds (distance) C4'-P energy: -22.445 bonds (distance) P-C4' energy: -23.367 flat angles C4'-P-C4' energy: -27.899 flat angles P-C4'-P energy: -19.215 tors. eta vs tors. theta energy: -47.840 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -564.082442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.082442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.517183 (E_RNA) where: Base-Base interactions energy: -425.350 where: short stacking energy: -163.102 Base-Backbone interact. energy: -0.142 local terms energy: -139.025071 where: bonds (distance) C4'-P energy: -14.619 bonds (distance) P-C4' energy: -21.869 flat angles C4'-P-C4' energy: -28.540 flat angles P-C4'-P energy: -25.420 tors. eta vs tors. theta energy: -48.578 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -555.323936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.323936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.661807 (E_RNA) where: Base-Base interactions energy: -414.527 where: short stacking energy: -156.042 Base-Backbone interact. energy: -0.042 local terms energy: -141.092700 where: bonds (distance) C4'-P energy: -17.995 bonds (distance) P-C4' energy: -24.866 flat angles C4'-P-C4' energy: -30.081 flat angles P-C4'-P energy: -17.201 tors. eta vs tors. theta energy: -50.949 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -558.083754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.083754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.817604 (E_RNA) where: Base-Base interactions energy: -413.625 where: short stacking energy: -159.954 Base-Backbone interact. energy: -0.005 local terms energy: -145.186898 where: bonds (distance) C4'-P energy: -28.370 bonds (distance) P-C4' energy: -25.668 flat angles C4'-P-C4' energy: -28.032 flat angles P-C4'-P energy: -18.045 tors. eta vs tors. theta energy: -45.072 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -617.109071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.109071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.323582 (E_RNA) where: Base-Base interactions energy: -447.924 where: short stacking energy: -174.113 Base-Backbone interact. energy: -0.002 local terms energy: -169.397457 where: bonds (distance) C4'-P energy: -26.496 bonds (distance) P-C4' energy: -28.262 flat angles C4'-P-C4' energy: -36.663 flat angles P-C4'-P energy: -25.616 tors. eta vs tors. theta energy: -52.361 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -608.144521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.144521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.333272 (E_RNA) where: Base-Base interactions energy: -441.731 where: short stacking energy: -173.617 Base-Backbone interact. energy: 2.317 local terms energy: -168.919202 where: bonds (distance) C4'-P energy: -33.289 bonds (distance) P-C4' energy: -28.850 flat angles C4'-P-C4' energy: -31.483 flat angles P-C4'-P energy: -26.364 tors. eta vs tors. theta energy: -48.934 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -594.285224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.285224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.709700 (E_RNA) where: Base-Base interactions energy: -437.969 where: short stacking energy: -167.591 Base-Backbone interact. energy: -0.007 local terms energy: -156.734174 where: bonds (distance) C4'-P energy: -25.883 bonds (distance) P-C4' energy: -29.544 flat angles C4'-P-C4' energy: -25.948 flat angles P-C4'-P energy: -25.072 tors. eta vs tors. theta energy: -50.287 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: 328 Temperature: 1.050000 Total energy: -595.939974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.939974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.191755 (E_RNA) where: Base-Base interactions energy: -433.476 where: short stacking energy: -165.901 Base-Backbone interact. energy: -0.014 local terms energy: -162.702172 where: bonds (distance) C4'-P energy: -24.293 bonds (distance) P-C4' energy: -28.567 flat angles C4'-P-C4' energy: -32.075 flat angles P-C4'-P energy: -27.917 tors. eta vs tors. theta energy: -49.849 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: 5, replica: 2 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -573.522029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.522029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.162745 (E_RNA) where: Base-Base interactions energy: -428.048 where: short stacking energy: -165.956 Base-Backbone interact. energy: -0.001 local terms energy: -146.113671 where: bonds (distance) C4'-P energy: -24.157 bonds (distance) P-C4' energy: -19.690 flat angles C4'-P-C4' energy: -30.044 flat angles P-C4'-P energy: -22.689 tors. eta vs tors. theta energy: -49.533 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: 9 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -571.685040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.685040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.820546 (E_RNA) where: Base-Base interactions energy: -421.789 where: short stacking energy: -166.498 Base-Backbone interact. energy: -0.011 local terms energy: -150.020141 where: bonds (distance) C4'-P energy: -29.321 bonds (distance) P-C4' energy: -19.366 flat angles C4'-P-C4' energy: -31.716 flat angles P-C4'-P energy: -22.493 tors. eta vs tors. theta energy: -47.124 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -565.805280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.805280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.150146 (E_RNA) where: Base-Base interactions energy: -417.316 where: short stacking energy: -158.036 Base-Backbone interact. energy: -0.043 local terms energy: -148.790582 where: bonds (distance) C4'-P energy: -25.600 bonds (distance) P-C4' energy: -23.901 flat angles C4'-P-C4' energy: -31.431 flat angles P-C4'-P energy: -21.932 tors. eta vs tors. theta energy: -45.926 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -561.585898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.585898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.682301 (E_RNA) where: Base-Base interactions energy: -416.882 where: short stacking energy: -159.242 Base-Backbone interact. energy: -0.005 local terms energy: -144.795087 where: bonds (distance) C4'-P energy: -20.575 bonds (distance) P-C4' energy: -21.875 flat angles C4'-P-C4' energy: -28.421 flat angles P-C4'-P energy: -25.371 tors. eta vs tors. theta energy: -48.554 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -554.334001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.334001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.803222 (E_RNA) where: Base-Base interactions energy: -405.843 where: short stacking energy: -155.990 Base-Backbone interact. energy: -0.002 local terms energy: -148.958810 where: bonds (distance) C4'-P energy: -19.701 bonds (distance) P-C4' energy: -24.398 flat angles C4'-P-C4' energy: -32.554 flat angles P-C4'-P energy: -21.120 tors. eta vs tors. theta energy: -51.186 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -552.821198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.821198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.945499 (E_RNA) where: Base-Base interactions energy: -415.159 where: short stacking energy: -162.233 Base-Backbone interact. energy: 1.798 local terms energy: -139.699186 where: bonds (distance) C4'-P energy: -22.390 bonds (distance) P-C4' energy: -20.968 flat angles C4'-P-C4' energy: -30.777 flat angles P-C4'-P energy: -17.324 tors. eta vs tors. theta energy: -48.239 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -616.437637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.437637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.787566 (E_RNA) where: Base-Base interactions energy: -447.597 where: short stacking energy: -178.273 Base-Backbone interact. energy: -0.166 local terms energy: -169.024028 where: bonds (distance) C4'-P energy: -31.451 bonds (distance) P-C4' energy: -29.354 flat angles C4'-P-C4' energy: -30.532 flat angles P-C4'-P energy: -26.393 tors. eta vs tors. theta energy: -51.294 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -610.633498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.633498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.808500 (E_RNA) where: Base-Base interactions energy: -438.044 where: short stacking energy: -171.338 Base-Backbone interact. energy: -0.011 local terms energy: -172.753289 where: bonds (distance) C4'-P energy: -26.234 bonds (distance) P-C4' energy: -35.709 flat angles C4'-P-C4' energy: -32.535 flat angles P-C4'-P energy: -26.649 tors. eta vs tors. theta energy: -51.625 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -610.844131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.844131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.173736 (E_RNA) where: Base-Base interactions energy: -446.062 where: short stacking energy: -169.598 Base-Backbone interact. energy: -0.158 local terms energy: -164.954524 where: bonds (distance) C4'-P energy: -27.526 bonds (distance) P-C4' energy: -24.945 flat angles C4'-P-C4' energy: -35.007 flat angles P-C4'-P energy: -28.048 tors. eta vs tors. theta energy: -49.428 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -593.735541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.735541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.881440 (E_RNA) where: Base-Base interactions energy: -440.691 where: short stacking energy: -172.385 Base-Backbone interact. energy: -0.007 local terms energy: -153.183140 where: bonds (distance) C4'-P energy: -27.249 bonds (distance) P-C4' energy: -21.150 flat angles C4'-P-C4' energy: -30.293 flat angles P-C4'-P energy: -24.034 tors. eta vs tors. theta energy: -50.456 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: 2 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -572.613824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.613824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.083375 (E_RNA) where: Base-Base interactions energy: -428.328 where: short stacking energy: -167.026 Base-Backbone interact. energy: -0.151 local terms energy: -144.605102 where: bonds (distance) C4'-P energy: -26.650 bonds (distance) P-C4' energy: -20.440 flat angles C4'-P-C4' energy: -29.716 flat angles P-C4'-P energy: -21.506 tors. eta vs tors. theta energy: -46.293 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -566.510074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.510074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.949891 (E_RNA) where: Base-Base interactions energy: -421.917 where: short stacking energy: -164.996 Base-Backbone interact. energy: 0.083 local terms energy: -146.734738 where: bonds (distance) C4'-P energy: -26.437 bonds (distance) P-C4' energy: -25.281 flat angles C4'-P-C4' energy: -29.839 flat angles P-C4'-P energy: -18.624 tors. eta vs tors. theta energy: -46.554 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.619 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -573.494049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.494049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.076385 (E_RNA) where: Base-Base interactions energy: -426.633 where: short stacking energy: -163.783 Base-Backbone interact. energy: -0.001 local terms energy: -147.442871 where: bonds (distance) C4'-P energy: -26.849 bonds (distance) P-C4' energy: -23.997 flat angles C4'-P-C4' energy: -27.887 flat angles P-C4'-P energy: -18.355 tors. eta vs tors. theta energy: -50.355 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: 1 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -559.911835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.911835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.193920 (E_RNA) where: Base-Base interactions energy: -411.737 where: short stacking energy: -155.895 Base-Backbone interact. energy: -0.004 local terms energy: -148.452879 where: bonds (distance) C4'-P energy: -23.094 bonds (distance) P-C4' energy: -26.794 flat angles C4'-P-C4' energy: -29.361 flat angles P-C4'-P energy: -20.895 tors. eta vs tors. theta energy: -48.309 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -563.766950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.766950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.200180 (E_RNA) where: Base-Base interactions energy: -412.689 where: short stacking energy: -156.898 Base-Backbone interact. energy: -0.005 local terms energy: -151.505631 where: bonds (distance) C4'-P energy: -17.045 bonds (distance) P-C4' energy: -29.384 flat angles C4'-P-C4' energy: -32.673 flat angles P-C4'-P energy: -22.765 tors. eta vs tors. theta energy: -49.638 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -556.313986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.313986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.015393 (E_RNA) where: Base-Base interactions energy: -414.530 where: short stacking energy: -158.486 Base-Backbone interact. energy: -0.012 local terms energy: -142.473016 where: bonds (distance) C4'-P energy: -25.834 bonds (distance) P-C4' energy: -21.321 flat angles C4'-P-C4' energy: -27.943 flat angles P-C4'-P energy: -17.705 tors. eta vs tors. theta energy: -49.670 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: 1, replica: 8 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -611.298057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.298057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.392508 (E_RNA) where: Base-Base interactions energy: -444.781 where: short stacking energy: -170.188 Base-Backbone interact. energy: -0.001 local terms energy: -166.610235 where: bonds (distance) C4'-P energy: -23.722 bonds (distance) P-C4' energy: -32.185 flat angles C4'-P-C4' energy: -34.016 flat angles P-C4'-P energy: -24.682 tors. eta vs tors. theta energy: -52.006 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -609.652100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.652100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.816901 (E_RNA) where: Base-Base interactions energy: -437.107 where: short stacking energy: -171.349 Base-Backbone interact. energy: -0.000 local terms energy: -172.709247 where: bonds (distance) C4'-P energy: -26.985 bonds (distance) P-C4' energy: -34.555 flat angles C4'-P-C4' energy: -33.103 flat angles P-C4'-P energy: -26.200 tors. eta vs tors. theta energy: -51.867 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: 4 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -587.262158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.262158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.785303 (E_RNA) where: Base-Base interactions energy: -435.695 where: short stacking energy: -170.140 Base-Backbone interact. energy: -0.000 local terms energy: -152.090245 where: bonds (distance) C4'-P energy: -29.240 bonds (distance) P-C4' energy: -17.901 flat angles C4'-P-C4' energy: -33.076 flat angles P-C4'-P energy: -21.943 tors. eta vs tors. theta energy: -49.931 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -595.706221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.706221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.905847 (E_RNA) where: Base-Base interactions energy: -444.199 where: short stacking energy: -174.791 Base-Backbone interact. energy: -0.003 local terms energy: -152.284700 where: bonds (distance) C4'-P energy: -23.315 bonds (distance) P-C4' energy: -31.992 flat angles C4'-P-C4' energy: -29.431 flat angles P-C4'-P energy: -18.214 tors. eta vs tors. theta energy: -49.332 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.581 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -581.393834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.393834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.520823 (E_RNA) where: Base-Base interactions energy: -435.517 where: short stacking energy: -165.914 Base-Backbone interact. energy: -0.302 local terms energy: -145.701581 where: bonds (distance) C4'-P energy: -16.343 bonds (distance) P-C4' energy: -28.153 flat angles C4'-P-C4' energy: -30.647 flat angles P-C4'-P energy: -23.208 tors. eta vs tors. theta energy: -47.351 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -576.562890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.562890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.715855 (E_RNA) where: Base-Base interactions energy: -428.588 where: short stacking energy: -164.492 Base-Backbone interact. energy: -0.240 local terms energy: -147.887920 where: bonds (distance) C4'-P energy: -20.080 bonds (distance) P-C4' energy: -28.227 flat angles C4'-P-C4' energy: -27.963 flat angles P-C4'-P energy: -21.454 tors. eta vs tors. theta energy: -50.164 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: 1 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -564.409637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.409637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.241238 (E_RNA) where: Base-Base interactions energy: -414.867 where: short stacking energy: -164.229 Base-Backbone interact. energy: -0.020 local terms energy: -150.353680 where: bonds (distance) C4'-P energy: -20.921 bonds (distance) P-C4' energy: -28.119 flat angles C4'-P-C4' energy: -32.768 flat angles P-C4'-P energy: -22.783 tors. eta vs tors. theta energy: -45.763 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -562.726402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.726402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.917595 (E_RNA) where: Base-Base interactions energy: -423.385 where: short stacking energy: -162.219 Base-Backbone interact. energy: -0.001 local terms energy: -142.332292 where: bonds (distance) C4'-P energy: -18.079 bonds (distance) P-C4' energy: -22.998 flat angles C4'-P-C4' energy: -27.749 flat angles P-C4'-P energy: -23.948 tors. eta vs tors. theta energy: -49.559 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.801 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -561.139311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.139311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.755679 (E_RNA) where: Base-Base interactions energy: -421.757 where: short stacking energy: -160.112 Base-Backbone interact. energy: -0.001 local terms energy: -139.996734 where: bonds (distance) C4'-P energy: -20.214 bonds (distance) P-C4' energy: -28.003 flat angles C4'-P-C4' energy: -28.616 flat angles P-C4'-P energy: -13.472 tors. eta vs tors. theta energy: -49.692 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -558.844616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.844616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.065152 (E_RNA) where: Base-Base interactions energy: -404.867 where: short stacking energy: -151.096 Base-Backbone interact. energy: -0.001 local terms energy: -154.197022 where: bonds (distance) C4'-P energy: -24.801 bonds (distance) P-C4' energy: -23.707 flat angles C4'-P-C4' energy: -31.668 flat angles P-C4'-P energy: -25.147 tors. eta vs tors. theta energy: -48.874 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: 8 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -608.832116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.832116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.561256 (E_RNA) where: Base-Base interactions energy: -445.579 where: short stacking energy: -175.164 Base-Backbone interact. energy: -0.212 local terms energy: -163.770145 where: bonds (distance) C4'-P energy: -23.112 bonds (distance) P-C4' energy: -32.956 flat angles C4'-P-C4' energy: -31.519 flat angles P-C4'-P energy: -24.573 tors. eta vs tors. theta energy: -51.610 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -605.187881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.187881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.518674 (E_RNA) where: Base-Base interactions energy: -435.885 where: short stacking energy: -170.383 Base-Backbone interact. energy: -0.001 local terms energy: -169.632288 where: bonds (distance) C4'-P energy: -27.817 bonds (distance) P-C4' energy: -33.409 flat angles C4'-P-C4' energy: -33.553 flat angles P-C4'-P energy: -24.718 tors. eta vs tors. theta energy: -50.135 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: 4 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -601.621729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.621729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.944578 (E_RNA) where: Base-Base interactions energy: -434.246 where: short stacking energy: -167.407 Base-Backbone interact. energy: -0.001 local terms energy: -167.697491 where: bonds (distance) C4'-P energy: -31.099 bonds (distance) P-C4' energy: -33.913 flat angles C4'-P-C4' energy: -29.406 flat angles P-C4'-P energy: -24.592 tors. eta vs tors. theta energy: -48.687 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: 3 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -583.182956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.182956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.544221 (E_RNA) where: Base-Base interactions energy: -431.935 where: short stacking energy: -168.233 Base-Backbone interact. energy: -0.006 local terms energy: -154.183970 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -29.372 flat angles C4'-P-C4' energy: -26.580 flat angles P-C4'-P energy: -21.947 tors. eta vs tors. theta energy: -49.935 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.581 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -585.505039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.505039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.879694 (E_RNA) where: Base-Base interactions energy: -431.742 where: short stacking energy: -165.824 Base-Backbone interact. energy: -0.007 local terms energy: -154.392263 where: bonds (distance) C4'-P energy: -28.497 bonds (distance) P-C4' energy: -22.286 flat angles C4'-P-C4' energy: -31.744 flat angles P-C4'-P energy: -21.240 tors. eta vs tors. theta energy: -50.625 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -592.344791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.344791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.814595 (E_RNA) where: Base-Base interactions energy: -433.255 where: short stacking energy: -166.130 Base-Backbone interact. energy: -0.001 local terms energy: -159.584320 where: bonds (distance) C4'-P energy: -18.861 bonds (distance) P-C4' energy: -31.356 flat angles C4'-P-C4' energy: -35.948 flat angles P-C4'-P energy: -22.384 tors. eta vs tors. theta energy: -51.035 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -573.905177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.905177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.107195 (E_RNA) where: Base-Base interactions energy: -421.789 where: short stacking energy: -163.799 Base-Backbone interact. energy: -0.004 local terms energy: -152.314150 where: bonds (distance) C4'-P energy: -22.307 bonds (distance) P-C4' energy: -24.437 flat angles C4'-P-C4' energy: -32.361 flat angles P-C4'-P energy: -23.601 tors. eta vs tors. theta energy: -49.608 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: 7 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -554.073231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.073231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.494919 (E_RNA) where: Base-Base interactions energy: -416.766 where: short stacking energy: -163.586 Base-Backbone interact. energy: -0.002 local terms energy: -137.727063 where: bonds (distance) C4'-P energy: -23.145 bonds (distance) P-C4' energy: -16.158 flat angles C4'-P-C4' energy: -28.076 flat angles P-C4'-P energy: -22.183 tors. eta vs tors. theta energy: -48.165 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -556.866270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.866270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.616626 (E_RNA) where: Base-Base interactions energy: -416.915 where: short stacking energy: -165.120 Base-Backbone interact. energy: -0.001 local terms energy: -141.122051 where: bonds (distance) C4'-P energy: -21.279 bonds (distance) P-C4' energy: -21.261 flat angles C4'-P-C4' energy: -28.508 flat angles P-C4'-P energy: -21.270 tors. eta vs tors. theta energy: -48.805 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.421 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -551.033324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.033324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.782208 (E_RNA) where: Base-Base interactions energy: -415.571 where: short stacking energy: -160.329 Base-Backbone interact. energy: -0.575 local terms energy: -135.636561 where: bonds (distance) C4'-P energy: -23.063 bonds (distance) P-C4' energy: -13.149 flat angles C4'-P-C4' energy: -28.956 flat angles P-C4'-P energy: -19.600 tors. eta vs tors. theta energy: -50.869 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -609.593166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.593166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.774652 (E_RNA) where: Base-Base interactions energy: -443.345 where: short stacking energy: -168.725 Base-Backbone interact. energy: -0.576 local terms energy: -165.853653 where: bonds (distance) C4'-P energy: -24.457 bonds (distance) P-C4' energy: -30.331 flat angles C4'-P-C4' energy: -34.246 flat angles P-C4'-P energy: -26.430 tors. eta vs tors. theta energy: -50.391 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: 8 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -611.554843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.554843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.899078 (E_RNA) where: Base-Base interactions energy: -448.565 where: short stacking energy: -174.741 Base-Backbone interact. energy: -0.166 local terms energy: -163.167569 where: bonds (distance) C4'-P energy: -26.948 bonds (distance) P-C4' energy: -27.989 flat angles C4'-P-C4' energy: -33.673 flat angles P-C4'-P energy: -23.502 tors. eta vs tors. theta energy: -51.056 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -597.715782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.715782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.024086 (E_RNA) where: Base-Base interactions energy: -440.270 where: short stacking energy: -171.681 Base-Backbone interact. energy: -0.575 local terms energy: -160.339113 where: bonds (distance) C4'-P energy: -28.231 bonds (distance) P-C4' energy: -21.672 flat angles C4'-P-C4' energy: -29.921 flat angles P-C4'-P energy: -27.271 tors. eta vs tors. theta energy: -53.245 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.160 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -587.223522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.223522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.708345 (E_RNA) where: Base-Base interactions energy: -427.536 where: short stacking energy: -163.893 Base-Backbone interact. energy: -0.001 local terms energy: -160.171133 where: bonds (distance) C4'-P energy: -29.658 bonds (distance) P-C4' energy: -26.511 flat angles C4'-P-C4' energy: -28.257 flat angles P-C4'-P energy: -25.856 tors. eta vs tors. theta energy: -49.889 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: 5, replica: 1 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -589.666153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.666153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.970309 (E_RNA) where: Base-Base interactions energy: -432.968 where: short stacking energy: -168.735 Base-Backbone interact. energy: -0.240 local terms energy: -156.762802 where: bonds (distance) C4'-P energy: -31.869 bonds (distance) P-C4' energy: -21.106 flat angles C4'-P-C4' energy: -30.408 flat angles P-C4'-P energy: -23.167 tors. eta vs tors. theta energy: -50.214 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: 6 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -567.009727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.009727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.380625 (E_RNA) where: Base-Base interactions energy: -418.525 where: short stacking energy: -153.198 Base-Backbone interact. energy: -0.002 local terms energy: -149.378137 where: bonds (distance) C4'-P energy: -23.095 bonds (distance) P-C4' energy: -22.759 flat angles C4'-P-C4' energy: -32.621 flat angles P-C4'-P energy: -22.071 tors. eta vs tors. theta energy: -48.831 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.524 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -570.598167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.598167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.846813 (E_RNA) where: Base-Base interactions energy: -427.929 where: short stacking energy: -164.435 Base-Backbone interact. energy: -0.000 local terms energy: -142.917350 where: bonds (distance) C4'-P energy: -22.558 bonds (distance) P-C4' energy: -19.943 flat angles C4'-P-C4' energy: -28.764 flat angles P-C4'-P energy: -21.772 tors. eta vs tors. theta energy: -49.880 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -563.186609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.186609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.646888 (E_RNA) where: Base-Base interactions energy: -419.298 where: short stacking energy: -159.402 Base-Backbone interact. energy: -0.205 local terms energy: -144.309132 where: bonds (distance) C4'-P energy: -22.992 bonds (distance) P-C4' energy: -24.024 flat angles C4'-P-C4' energy: -25.812 flat angles P-C4'-P energy: -22.372 tors. eta vs tors. theta energy: -49.109 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -561.344295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.344295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.751652 (E_RNA) where: Base-Base interactions energy: -423.880 where: short stacking energy: -169.838 Base-Backbone interact. energy: -0.000 local terms energy: -139.257583 where: bonds (distance) C4'-P energy: -16.385 bonds (distance) P-C4' energy: -19.539 flat angles C4'-P-C4' energy: -30.904 flat angles P-C4'-P energy: -21.713 tors. eta vs tors. theta energy: -50.716 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.387 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -552.852961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.852961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.474076 (E_RNA) where: Base-Base interactions energy: -408.776 where: short stacking energy: -155.927 Base-Backbone interact. energy: -0.005 local terms energy: -144.692786 where: bonds (distance) C4'-P energy: -26.903 bonds (distance) P-C4' energy: -20.267 flat angles C4'-P-C4' energy: -25.384 flat angles P-C4'-P energy: -23.002 tors. eta vs tors. theta energy: -49.137 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -610.092737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.092737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.340102 (E_RNA) where: Base-Base interactions energy: -446.826 where: short stacking energy: -171.373 Base-Backbone interact. energy: -0.004 local terms energy: -163.510154 where: bonds (distance) C4'-P energy: -26.193 bonds (distance) P-C4' energy: -30.564 flat angles C4'-P-C4' energy: -30.790 flat angles P-C4'-P energy: -26.154 tors. eta vs tors. theta energy: -49.809 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: 3 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -605.843522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.843522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.143769 (E_RNA) where: Base-Base interactions energy: -445.835 where: short stacking energy: -174.223 Base-Backbone interact. energy: -0.001 local terms energy: -161.849269 where: bonds (distance) C4'-P energy: -20.410 bonds (distance) P-C4' energy: -32.288 flat angles C4'-P-C4' energy: -35.247 flat angles P-C4'-P energy: -22.994 tors. eta vs tors. theta energy: -50.910 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.541 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -597.064667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.064667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.184424 (E_RNA) where: Base-Base interactions energy: -443.076 where: short stacking energy: -168.963 Base-Backbone interact. energy: -0.042 local terms energy: -154.067031 where: bonds (distance) C4'-P energy: -24.575 bonds (distance) P-C4' energy: -28.427 flat angles C4'-P-C4' energy: -31.016 flat angles P-C4'-P energy: -19.566 tors. eta vs tors. theta energy: -50.483 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -595.913169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.913169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.158014 (E_RNA) where: Base-Base interactions energy: -442.473 where: short stacking energy: -170.814 Base-Backbone interact. energy: -0.000 local terms energy: -153.684772 where: bonds (distance) C4'-P energy: -25.449 bonds (distance) P-C4' energy: -23.197 flat angles C4'-P-C4' energy: -33.624 flat angles P-C4'-P energy: -19.726 tors. eta vs tors. theta energy: -51.689 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -585.797349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.797349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.090494 (E_RNA) where: Base-Base interactions energy: -438.007 where: short stacking energy: -166.722 Base-Backbone interact. energy: -0.002 local terms energy: -148.081368 where: bonds (distance) C4'-P energy: -23.081 bonds (distance) P-C4' energy: -21.503 flat angles C4'-P-C4' energy: -30.312 flat angles P-C4'-P energy: -22.047 tors. eta vs tors. theta energy: -51.138 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: 2 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -572.917402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.917402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.144296 (E_RNA) where: Base-Base interactions energy: -429.283 where: short stacking energy: -159.579 Base-Backbone interact. energy: -0.002 local terms energy: -143.858865 where: bonds (distance) C4'-P energy: -23.824 bonds (distance) P-C4' energy: -16.738 flat angles C4'-P-C4' energy: -28.150 flat angles P-C4'-P energy: -26.707 tors. eta vs tors. theta energy: -48.440 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -576.805264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.805264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.131205 (E_RNA) where: Base-Base interactions energy: -412.988 where: short stacking energy: -155.829 Base-Backbone interact. energy: -0.001 local terms energy: -164.142373 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -29.840 flat angles C4'-P-C4' energy: -31.164 flat angles P-C4'-P energy: -26.488 tors. eta vs tors. theta energy: -50.647 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: 8, replica: 9 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -572.775294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.775294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.005225 (E_RNA) where: Base-Base interactions energy: -425.254 where: short stacking energy: -166.316 Base-Backbone interact. energy: -0.001 local terms energy: -147.758730 where: bonds (distance) C4'-P energy: -21.934 bonds (distance) P-C4' energy: -25.908 flat angles C4'-P-C4' energy: -28.762 flat angles P-C4'-P energy: -21.650 tors. eta vs tors. theta energy: -49.504 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -552.256406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.256406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.831159 (E_RNA) where: Base-Base interactions energy: -403.439 where: short stacking energy: -156.458 Base-Backbone interact. energy: -0.003 local terms energy: -149.389780 where: bonds (distance) C4'-P energy: -20.324 bonds (distance) P-C4' energy: -29.389 flat angles C4'-P-C4' energy: -31.926 flat angles P-C4'-P energy: -19.703 tors. eta vs tors. theta energy: -48.048 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -556.902546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.902546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.401877 (E_RNA) where: Base-Base interactions energy: -414.653 where: short stacking energy: -159.130 Base-Backbone interact. energy: -0.123 local terms energy: -142.625788 where: bonds (distance) C4'-P energy: -21.739 bonds (distance) P-C4' energy: -18.149 flat angles C4'-P-C4' energy: -30.390 flat angles P-C4'-P energy: -23.208 tors. eta vs tors. theta energy: -49.139 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -612.272751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.272751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.586959 (E_RNA) where: Base-Base interactions energy: -445.832 where: short stacking energy: -174.654 Base-Backbone interact. energy: -0.001 local terms energy: -166.754421 where: bonds (distance) C4'-P energy: -25.146 bonds (distance) P-C4' energy: -27.806 flat angles C4'-P-C4' energy: -36.480 flat angles P-C4'-P energy: -24.544 tors. eta vs tors. theta energy: -52.777 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: 3 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -605.531111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.531111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.849976 (E_RNA) where: Base-Base interactions energy: -444.290 where: short stacking energy: -171.124 Base-Backbone interact. energy: -0.043 local terms energy: -161.516749 where: bonds (distance) C4'-P energy: -24.564 bonds (distance) P-C4' energy: -31.498 flat angles C4'-P-C4' energy: -30.474 flat angles P-C4'-P energy: -25.173 tors. eta vs tors. theta energy: -49.809 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: 334 Temperature: 1.000000 Total energy: -596.127009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.127009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.245464 (E_RNA) where: Base-Base interactions energy: -436.726 where: short stacking energy: -167.056 Base-Backbone interact. energy: -0.001 local terms energy: -159.517904 where: bonds (distance) C4'-P energy: -29.869 bonds (distance) P-C4' energy: -25.158 flat angles C4'-P-C4' energy: -29.472 flat angles P-C4'-P energy: -23.938 tors. eta vs tors. theta energy: -51.082 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: 4 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -599.136963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.136963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.393776 (E_RNA) where: Base-Base interactions energy: -430.733 where: short stacking energy: -165.593 Base-Backbone interact. energy: -0.001 local terms energy: -168.660204 where: bonds (distance) C4'-P energy: -20.218 bonds (distance) P-C4' energy: -35.728 flat angles C4'-P-C4' energy: -34.905 flat angles P-C4'-P energy: -26.403 tors. eta vs tors. theta energy: -51.407 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -588.797338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.797338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.258081 (E_RNA) where: Base-Base interactions energy: -436.543 where: short stacking energy: -170.559 Base-Backbone interact. energy: -0.576 local terms energy: -152.138920 where: bonds (distance) C4'-P energy: -20.138 bonds (distance) P-C4' energy: -22.498 flat angles C4'-P-C4' energy: -34.934 flat angles P-C4'-P energy: -23.834 tors. eta vs tors. theta energy: -50.736 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -569.418692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.418692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.734473 (E_RNA) where: Base-Base interactions energy: -424.197 where: short stacking energy: -162.937 Base-Backbone interact. energy: -0.292 local terms energy: -145.709318 where: bonds (distance) C4'-P energy: -22.542 bonds (distance) P-C4' energy: -29.455 flat angles C4'-P-C4' energy: -29.163 flat angles P-C4'-P energy: -15.200 tors. eta vs tors. theta energy: -49.349 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.464 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -579.167729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.167729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.637694 (E_RNA) where: Base-Base interactions energy: -424.871 where: short stacking energy: -167.941 Base-Backbone interact. energy: -0.014 local terms energy: -154.752418 where: bonds (distance) C4'-P energy: -30.204 bonds (distance) P-C4' energy: -26.083 flat angles C4'-P-C4' energy: -30.268 flat angles P-C4'-P energy: -19.187 tors. eta vs tors. theta energy: -49.010 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: 8, replica: 6 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -559.916370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.916370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.237505 (E_RNA) where: Base-Base interactions energy: -414.993 where: short stacking energy: -168.029 Base-Backbone interact. energy: -0.001 local terms energy: -145.244165 where: bonds (distance) C4'-P energy: -24.633 bonds (distance) P-C4' energy: -25.068 flat angles C4'-P-C4' energy: -28.966 flat angles P-C4'-P energy: -21.255 tors. eta vs tors. theta energy: -45.322 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: 9, replica: 7 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -551.152008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.152008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.635709 (E_RNA) where: Base-Base interactions energy: -402.236 where: short stacking energy: -153.453 Base-Backbone interact. energy: 0.439 local terms energy: -149.838715 where: bonds (distance) C4'-P energy: -19.491 bonds (distance) P-C4' energy: -32.107 flat angles C4'-P-C4' energy: -30.958 flat angles P-C4'-P energy: -17.787 tors. eta vs tors. theta energy: -49.495 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -559.059282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.059282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.631158 (E_RNA) where: Base-Base interactions energy: -421.002 where: short stacking energy: -163.068 Base-Backbone interact. energy: -0.001 local terms energy: -138.627245 where: bonds (distance) C4'-P energy: -16.523 bonds (distance) P-C4' energy: -19.578 flat angles C4'-P-C4' energy: -30.618 flat angles P-C4'-P energy: -25.081 tors. eta vs tors. theta energy: -46.827 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -610.907371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.907371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.274939 (E_RNA) where: Base-Base interactions energy: -445.604 where: short stacking energy: -176.807 Base-Backbone interact. energy: -0.004 local terms energy: -165.667051 where: bonds (distance) C4'-P energy: -21.850 bonds (distance) P-C4' energy: -31.403 flat angles C4'-P-C4' energy: -33.252 flat angles P-C4'-P energy: -27.737 tors. eta vs tors. theta energy: -51.425 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -606.384487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.384487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.649619 (E_RNA) where: Base-Base interactions energy: -442.744 where: short stacking energy: -175.985 Base-Backbone interact. energy: -0.012 local terms energy: -163.893989 where: bonds (distance) C4'-P energy: -31.178 bonds (distance) P-C4' energy: -23.016 flat angles C4'-P-C4' energy: -32.182 flat angles P-C4'-P energy: -25.734 tors. eta vs tors. theta energy: -51.784 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -596.336082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.336082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.745489 (E_RNA) where: Base-Base interactions energy: -442.804 where: short stacking energy: -176.078 Base-Backbone interact. energy: -0.005 local terms energy: -153.936454 where: bonds (distance) C4'-P energy: -24.769 bonds (distance) P-C4' energy: -24.533 flat angles C4'-P-C4' energy: -30.844 flat angles P-C4'-P energy: -24.117 tors. eta vs tors. theta energy: -49.674 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -592.850945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.850945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.051590 (E_RNA) where: Base-Base interactions energy: -432.192 where: short stacking energy: -167.653 Base-Backbone interact. energy: -0.415 local terms energy: -160.444639 where: bonds (distance) C4'-P energy: -26.483 bonds (distance) P-C4' energy: -24.805 flat angles C4'-P-C4' energy: -33.815 flat angles P-C4'-P energy: -24.306 tors. eta vs tors. theta energy: -51.036 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -585.750201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.750201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.986908 (E_RNA) where: Base-Base interactions energy: -425.812 where: short stacking energy: -171.513 Base-Backbone interact. energy: -0.007 local terms energy: -160.167838 where: bonds (distance) C4'-P energy: -26.470 bonds (distance) P-C4' energy: -25.926 flat angles C4'-P-C4' energy: -32.659 flat angles P-C4'-P energy: -24.461 tors. eta vs tors. theta energy: -50.651 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -578.636371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.636371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.877243 (E_RNA) where: Base-Base interactions energy: -428.715 where: short stacking energy: -169.346 Base-Backbone interact. energy: -0.001 local terms energy: -150.162233 where: bonds (distance) C4'-P energy: -29.807 bonds (distance) P-C4' energy: -21.808 flat angles C4'-P-C4' energy: -28.855 flat angles P-C4'-P energy: -20.003 tors. eta vs tors. theta energy: -49.690 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: 7, replica: 1 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -568.379235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.379235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.858286 (E_RNA) where: Base-Base interactions energy: -425.492 where: short stacking energy: -166.040 Base-Backbone interact. energy: -0.001 local terms energy: -143.364925 where: bonds (distance) C4'-P energy: -20.642 bonds (distance) P-C4' energy: -27.510 flat angles C4'-P-C4' energy: -27.644 flat angles P-C4'-P energy: -20.429 tors. eta vs tors. theta energy: -47.141 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: 8, replica: 7 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -578.554335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.554335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.324406 (E_RNA) where: Base-Base interactions energy: -423.782 where: short stacking energy: -166.733 Base-Backbone interact. energy: -0.010 local terms energy: -155.532079 where: bonds (distance) C4'-P energy: -24.341 bonds (distance) P-C4' energy: -28.812 flat angles C4'-P-C4' energy: -34.119 flat angles P-C4'-P energy: -20.428 tors. eta vs tors. theta energy: -47.833 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -557.608064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.608064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.048105 (E_RNA) where: Base-Base interactions energy: -414.884 where: short stacking energy: -156.609 Base-Backbone interact. energy: -0.001 local terms energy: -143.163344 where: bonds (distance) C4'-P energy: -25.781 bonds (distance) P-C4' energy: -20.234 flat angles C4'-P-C4' energy: -30.866 flat angles P-C4'-P energy: -19.372 tors. eta vs tors. theta energy: -46.910 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -558.240361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.240361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.154551 (E_RNA) where: Base-Base interactions energy: -405.015 where: short stacking energy: -154.358 Base-Backbone interact. energy: -0.001 local terms energy: -154.138418 where: bonds (distance) C4'-P energy: -19.297 bonds (distance) P-C4' energy: -33.235 flat angles C4'-P-C4' energy: -29.892 flat angles P-C4'-P energy: -22.499 tors. eta vs tors. theta energy: -49.214 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -615.566220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.566220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.845435 (E_RNA) where: Base-Base interactions energy: -447.155 where: short stacking energy: -172.860 Base-Backbone interact. energy: -0.002 local terms energy: -168.688400 where: bonds (distance) C4'-P energy: -25.924 bonds (distance) P-C4' energy: -29.299 flat angles C4'-P-C4' energy: -34.064 flat angles P-C4'-P energy: -27.484 tors. eta vs tors. theta energy: -51.917 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -603.547389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.547389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.813758 (E_RNA) where: Base-Base interactions energy: -440.728 where: short stacking energy: -169.317 Base-Backbone interact. energy: -0.002 local terms energy: -163.083389 where: bonds (distance) C4'-P energy: -25.373 bonds (distance) P-C4' energy: -28.181 flat angles C4'-P-C4' energy: -34.794 flat angles P-C4'-P energy: -23.677 tors. eta vs tors. theta energy: -51.059 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -605.286335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.286335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.565567 (E_RNA) where: Base-Base interactions energy: -445.800 where: short stacking energy: -174.378 Base-Backbone interact. energy: -0.002 local terms energy: -159.764319 where: bonds (distance) C4'-P energy: -24.947 bonds (distance) P-C4' energy: -27.061 flat angles C4'-P-C4' energy: -32.548 flat angles P-C4'-P energy: -25.430 tors. eta vs tors. theta energy: -49.778 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: 336 Temperature: 1.050000 Total energy: -589.431235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.431235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.570879 (E_RNA) where: Base-Base interactions energy: -432.299 where: short stacking energy: -164.037 Base-Backbone interact. energy: 0.499 local terms energy: -157.771219 where: bonds (distance) C4'-P energy: -24.704 bonds (distance) P-C4' energy: -27.172 flat angles C4'-P-C4' energy: -32.445 flat angles P-C4'-P energy: -23.014 tors. eta vs tors. theta energy: -50.435 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -590.548407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.548407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.040192 (E_RNA) where: Base-Base interactions energy: -428.266 where: short stacking energy: -167.340 Base-Backbone interact. energy: -0.003 local terms energy: -162.771569 where: bonds (distance) C4'-P energy: -28.509 bonds (distance) P-C4' energy: -31.629 flat angles C4'-P-C4' energy: -32.489 flat angles P-C4'-P energy: -19.484 tors. eta vs tors. theta energy: -50.660 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: 6, replica: 9 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -587.644750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.644750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.999801 (E_RNA) where: Base-Base interactions energy: -437.817 where: short stacking energy: -169.448 Base-Backbone interact. energy: -0.001 local terms energy: -150.181937 where: bonds (distance) C4'-P energy: -27.846 bonds (distance) P-C4' energy: -20.522 flat angles C4'-P-C4' energy: -32.784 flat angles P-C4'-P energy: -21.028 tors. eta vs tors. theta energy: -48.002 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -573.088739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.088739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.136382 (E_RNA) where: Base-Base interactions energy: -430.513 where: short stacking energy: -163.880 Base-Backbone interact. energy: -0.001 local terms energy: -142.622832 where: bonds (distance) C4'-P energy: -26.871 bonds (distance) P-C4' energy: -17.482 flat angles C4'-P-C4' energy: -30.750 flat angles P-C4'-P energy: -20.735 tors. eta vs tors. theta energy: -46.785 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -556.105824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.105824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.220970 (E_RNA) where: Base-Base interactions energy: -424.219 where: short stacking energy: -161.112 Base-Backbone interact. energy: -0.002 local terms energy: -132.000799 where: bonds (distance) C4'-P energy: -16.417 bonds (distance) P-C4' energy: -11.708 flat angles C4'-P-C4' energy: -30.488 flat angles P-C4'-P energy: -24.025 tors. eta vs tors. theta energy: -49.362 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -557.238464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.238464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.415740 (E_RNA) where: Base-Base interactions energy: -423.958 where: short stacking energy: -162.370 Base-Backbone interact. energy: -0.123 local terms energy: -133.335525 where: bonds (distance) C4'-P energy: -17.198 bonds (distance) P-C4' energy: -22.841 flat angles C4'-P-C4' energy: -26.786 flat angles P-C4'-P energy: -20.656 tors. eta vs tors. theta energy: -45.854 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -562.213480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.213480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.814839 (E_RNA) where: Base-Base interactions energy: -412.622 where: short stacking energy: -158.583 Base-Backbone interact. energy: -0.003 local terms energy: -150.190562 where: bonds (distance) C4'-P energy: -25.478 bonds (distance) P-C4' energy: -22.272 flat angles C4'-P-C4' energy: -28.846 flat angles P-C4'-P energy: -23.549 tors. eta vs tors. theta energy: -50.046 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -621.956673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.956673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.074084 (E_RNA) where: Base-Base interactions energy: -451.576 where: short stacking energy: -173.536 Base-Backbone interact. energy: -0.000 local terms energy: -170.497502 where: bonds (distance) C4'-P energy: -31.684 bonds (distance) P-C4' energy: -28.717 flat angles C4'-P-C4' energy: -32.355 flat angles P-C4'-P energy: -27.043 tors. eta vs tors. theta energy: -50.698 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -604.948595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.948595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.059141 (E_RNA) where: Base-Base interactions energy: -443.960 where: short stacking energy: -167.405 Base-Backbone interact. energy: -0.001 local terms energy: -161.098168 where: bonds (distance) C4'-P energy: -24.513 bonds (distance) P-C4' energy: -30.656 flat angles C4'-P-C4' energy: -32.013 flat angles P-C4'-P energy: -24.138 tors. eta vs tors. theta energy: -49.778 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -594.455471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.455471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.856510 (E_RNA) where: Base-Base interactions energy: -432.566 where: short stacking energy: -167.243 Base-Backbone interact. energy: -0.046 local terms energy: -162.244634 where: bonds (distance) C4'-P energy: -28.263 bonds (distance) P-C4' energy: -29.239 flat angles C4'-P-C4' energy: -31.127 flat angles P-C4'-P energy: -24.522 tors. eta vs tors. theta energy: -49.094 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: 337 Temperature: 1.050000 Total energy: -588.047537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.047537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.382833 (E_RNA) where: Base-Base interactions energy: -430.337 where: short stacking energy: -165.726 Base-Backbone interact. energy: 0.827 local terms energy: -158.872953 where: bonds (distance) C4'-P energy: -29.062 bonds (distance) P-C4' energy: -29.980 flat angles C4'-P-C4' energy: -27.333 flat angles P-C4'-P energy: -25.324 tors. eta vs tors. theta energy: -47.174 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: 4 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -584.086581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.086581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.250336 (E_RNA) where: Base-Base interactions energy: -437.773 where: short stacking energy: -166.560 Base-Backbone interact. energy: -0.043 local terms energy: -146.434660 where: bonds (distance) C4'-P energy: -25.381 bonds (distance) P-C4' energy: -22.763 flat angles C4'-P-C4' energy: -29.733 flat angles P-C4'-P energy: -21.356 tors. eta vs tors. theta energy: -47.201 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -581.574431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.574431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.806898 (E_RNA) where: Base-Base interactions energy: -425.034 where: short stacking energy: -160.121 Base-Backbone interact. energy: 0.667 local terms energy: -157.440162 where: bonds (distance) C4'-P energy: -30.159 bonds (distance) P-C4' energy: -26.423 flat angles C4'-P-C4' energy: -27.873 flat angles P-C4'-P energy: -23.551 tors. eta vs tors. theta energy: -49.434 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: 7, replica: 7 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -577.043501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.043501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.544747 (E_RNA) where: Base-Base interactions energy: -428.384 where: short stacking energy: -164.641 Base-Backbone interact. energy: -0.002 local terms energy: -149.159049 where: bonds (distance) C4'-P energy: -23.094 bonds (distance) P-C4' energy: -25.405 flat angles C4'-P-C4' energy: -29.105 flat angles P-C4'-P energy: -22.077 tors. eta vs tors. theta energy: -49.478 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: 1 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -574.815699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.815699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.227061 (E_RNA) where: Base-Base interactions energy: -420.157 where: short stacking energy: -169.120 Base-Backbone interact. energy: -0.292 local terms energy: -154.777191 where: bonds (distance) C4'-P energy: -32.449 bonds (distance) P-C4' energy: -25.634 flat angles C4'-P-C4' energy: -27.505 flat angles P-C4'-P energy: -20.520 tors. eta vs tors. theta energy: -48.670 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -566.203686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.203686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.400192 (E_RNA) where: Base-Base interactions energy: -421.709 where: short stacking energy: -158.425 Base-Backbone interact. energy: -0.000 local terms energy: -144.691079 where: bonds (distance) C4'-P energy: -21.521 bonds (distance) P-C4' energy: -24.287 flat angles C4'-P-C4' energy: -30.531 flat angles P-C4'-P energy: -19.994 tors. eta vs tors. theta energy: -48.357 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -546.868101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.868101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.492421 (E_RNA) where: Base-Base interactions energy: -408.673 where: short stacking energy: -163.385 Base-Backbone interact. energy: -0.281 local terms energy: -138.538042 where: bonds (distance) C4'-P energy: -25.913 bonds (distance) P-C4' energy: -19.949 flat angles C4'-P-C4' energy: -24.499 flat angles P-C4'-P energy: -18.459 tors. eta vs tors. theta energy: -49.719 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: 3 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -608.749691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.749691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.922815 (E_RNA) where: Base-Base interactions energy: -438.273 where: short stacking energy: -169.486 Base-Backbone interact. energy: -0.366 local terms energy: -170.283467 where: bonds (distance) C4'-P energy: -29.844 bonds (distance) P-C4' energy: -31.096 flat angles C4'-P-C4' energy: -31.300 flat angles P-C4'-P energy: -27.431 tors. eta vs tors. theta energy: -50.614 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -603.632992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.632992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.866314 (E_RNA) where: Base-Base interactions energy: -446.901 where: short stacking energy: -173.205 Base-Backbone interact. energy: -0.000 local terms energy: -156.965240 where: bonds (distance) C4'-P energy: -23.637 bonds (distance) P-C4' energy: -27.719 flat angles C4'-P-C4' energy: -31.991 flat angles P-C4'-P energy: -25.725 tors. eta vs tors. theta energy: -47.893 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: 338 Temperature: 1.000000 Total energy: -595.742753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.742753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.906390 (E_RNA) where: Base-Base interactions energy: -440.267 where: short stacking energy: -173.715 Base-Backbone interact. energy: -0.004 local terms energy: -155.635436 where: bonds (distance) C4'-P energy: -26.470 bonds (distance) P-C4' energy: -22.873 flat angles C4'-P-C4' energy: -30.412 flat angles P-C4'-P energy: -25.075 tors. eta vs tors. theta energy: -50.805 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: 2 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -588.651265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.651265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.952072 (E_RNA) where: Base-Base interactions energy: -428.914 where: short stacking energy: -168.550 Base-Backbone interact. energy: -0.001 local terms energy: -160.036979 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -27.188 flat angles C4'-P-C4' energy: -30.769 flat angles P-C4'-P energy: -26.765 tors. eta vs tors. theta energy: -50.074 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: 9 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -580.038629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.038629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.603104 (E_RNA) where: Base-Base interactions energy: -419.146 where: short stacking energy: -160.788 Base-Backbone interact. energy: -0.289 local terms energy: -161.167912 where: bonds (distance) C4'-P energy: -26.617 bonds (distance) P-C4' energy: -30.246 flat angles C4'-P-C4' energy: -32.161 flat angles P-C4'-P energy: -24.034 tors. eta vs tors. theta energy: -48.110 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: 6, replica: 4 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -577.564950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.564950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.946889 (E_RNA) where: Base-Base interactions energy: -424.763 where: short stacking energy: -164.438 Base-Backbone interact. energy: -0.291 local terms energy: -152.893316 where: bonds (distance) C4'-P energy: -25.201 bonds (distance) P-C4' energy: -25.923 flat angles C4'-P-C4' energy: -32.668 flat angles P-C4'-P energy: -20.564 tors. eta vs tors. theta energy: -48.537 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -572.258087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.258087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.366310 (E_RNA) where: Base-Base interactions energy: -430.893 where: short stacking energy: -164.433 Base-Backbone interact. energy: -0.001 local terms energy: -141.472594 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -16.057 flat angles C4'-P-C4' energy: -28.930 flat angles P-C4'-P energy: -21.381 tors. eta vs tors. theta energy: -49.072 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -568.778713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.778713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.043816 (E_RNA) where: Base-Base interactions energy: -414.225 where: short stacking energy: -157.066 Base-Backbone interact. energy: -0.575 local terms energy: -154.244352 where: bonds (distance) C4'-P energy: -27.486 bonds (distance) P-C4' energy: -25.925 flat angles C4'-P-C4' energy: -27.658 flat angles P-C4'-P energy: -23.197 tors. eta vs tors. theta energy: -49.978 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: 6 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -567.293168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.293168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.539435 (E_RNA) where: Base-Base interactions energy: -432.806 where: short stacking energy: -164.550 Base-Backbone interact. energy: -0.002 local terms energy: -134.731692 where: bonds (distance) C4'-P energy: -28.921 bonds (distance) P-C4' energy: -11.840 flat angles C4'-P-C4' energy: -28.534 flat angles P-C4'-P energy: -17.305 tors. eta vs tors. theta energy: -48.131 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -553.695191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.695191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.773496 (E_RNA) where: Base-Base interactions energy: -419.382 where: short stacking energy: -157.439 Base-Backbone interact. energy: -0.003 local terms energy: -134.388568 where: bonds (distance) C4'-P energy: -14.133 bonds (distance) P-C4' energy: -20.922 flat angles C4'-P-C4' energy: -29.949 flat angles P-C4'-P energy: -17.941 tors. eta vs tors. theta energy: -51.443 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -600.638330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.638330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.042252 (E_RNA) where: Base-Base interactions energy: -431.334 where: short stacking energy: -166.034 Base-Backbone interact. energy: -0.002 local terms energy: -169.706124 where: bonds (distance) C4'-P energy: -30.495 bonds (distance) P-C4' energy: -31.031 flat angles C4'-P-C4' energy: -34.189 flat angles P-C4'-P energy: -23.261 tors. eta vs tors. theta energy: -50.730 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -609.627191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.627191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.919180 (E_RNA) where: Base-Base interactions energy: -440.439 where: short stacking energy: -166.073 Base-Backbone interact. energy: -0.001 local terms energy: -169.479055 where: bonds (distance) C4'-P energy: -27.303 bonds (distance) P-C4' energy: -25.183 flat angles C4'-P-C4' energy: -37.444 flat angles P-C4'-P energy: -26.142 tors. eta vs tors. theta energy: -53.407 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: 8 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -598.922758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.922758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.168412 (E_RNA) where: Base-Base interactions energy: -438.484 where: short stacking energy: -167.461 Base-Backbone interact. energy: -0.000 local terms energy: -160.684364 where: bonds (distance) C4'-P energy: -31.529 bonds (distance) P-C4' energy: -23.471 flat angles C4'-P-C4' energy: -30.518 flat angles P-C4'-P energy: -25.964 tors. eta vs tors. theta energy: -49.202 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: 2 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -583.557939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.557939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.810165 (E_RNA) where: Base-Base interactions energy: -429.897 where: short stacking energy: -166.537 Base-Backbone interact. energy: -0.218 local terms energy: -153.695664 where: bonds (distance) C4'-P energy: -21.475 bonds (distance) P-C4' energy: -26.340 flat angles C4'-P-C4' energy: -30.364 flat angles P-C4'-P energy: -26.074 tors. eta vs tors. theta energy: -49.443 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: 5, replica: 9 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -589.245905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.245905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.631495 (E_RNA) where: Base-Base interactions energy: -430.535 where: short stacking energy: -166.083 Base-Backbone interact. energy: -0.001 local terms energy: -159.095522 where: bonds (distance) C4'-P energy: -26.017 bonds (distance) P-C4' energy: -22.982 flat angles C4'-P-C4' energy: -33.520 flat angles P-C4'-P energy: -26.654 tors. eta vs tors. theta energy: -49.922 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -573.283431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.283431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.700983 (E_RNA) where: Base-Base interactions energy: -420.196 where: short stacking energy: -163.238 Base-Backbone interact. energy: -0.009 local terms energy: -153.495798 where: bonds (distance) C4'-P energy: -25.318 bonds (distance) P-C4' energy: -26.930 flat angles C4'-P-C4' energy: -30.898 flat angles P-C4'-P energy: -22.427 tors. eta vs tors. theta energy: -47.923 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -572.292023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.292023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.956194 (E_RNA) where: Base-Base interactions energy: -413.388 where: short stacking energy: -162.917 Base-Backbone interact. energy: -0.001 local terms energy: -159.567124 where: bonds (distance) C4'-P energy: -25.780 bonds (distance) P-C4' energy: -28.549 flat angles C4'-P-C4' energy: -30.114 flat angles P-C4'-P energy: -24.157 tors. eta vs tors. theta energy: -50.968 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -570.541599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.541599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.817737 (E_RNA) where: Base-Base interactions energy: -425.194 where: short stacking energy: -163.695 Base-Backbone interact. energy: -0.001 local terms energy: -145.622432 where: bonds (distance) C4'-P energy: -17.126 bonds (distance) P-C4' energy: -27.730 flat angles C4'-P-C4' energy: -31.773 flat angles P-C4'-P energy: -20.468 tors. eta vs tors. theta energy: -48.524 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -555.219225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.219225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.523744 (E_RNA) where: Base-Base interactions energy: -402.937 where: short stacking energy: -154.559 Base-Backbone interact. energy: -0.000 local terms energy: -152.586225 where: bonds (distance) C4'-P energy: -29.902 bonds (distance) P-C4' energy: -24.933 flat angles C4'-P-C4' energy: -27.389 flat angles P-C4'-P energy: -23.009 tors. eta vs tors. theta energy: -47.353 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -541.765965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.765965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.162545 (E_RNA) where: Base-Base interactions energy: -405.907 where: short stacking energy: -156.541 Base-Backbone interact. energy: -0.002 local terms energy: -136.253415 where: bonds (distance) C4'-P energy: -26.325 bonds (distance) P-C4' energy: -10.038 flat angles C4'-P-C4' energy: -29.802 flat angles P-C4'-P energy: -22.037 tors. eta vs tors. theta energy: -48.051 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: 1, replica: 5 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -606.593950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.593950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.788072 (E_RNA) where: Base-Base interactions energy: -440.300 where: short stacking energy: -169.528 Base-Backbone interact. energy: -0.002 local terms energy: -166.486216 where: bonds (distance) C4'-P energy: -20.227 bonds (distance) P-C4' energy: -32.686 flat angles C4'-P-C4' energy: -34.842 flat angles P-C4'-P energy: -27.572 tors. eta vs tors. theta energy: -51.158 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: 3 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -596.351000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.351000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.511092 (E_RNA) where: Base-Base interactions energy: -439.653 where: short stacking energy: -172.139 Base-Backbone interact. energy: -0.002 local terms energy: -156.856673 where: bonds (distance) C4'-P energy: -22.324 bonds (distance) P-C4' energy: -30.724 flat angles C4'-P-C4' energy: -31.821 flat angles P-C4'-P energy: -23.124 tors. eta vs tors. theta energy: -48.864 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: 8 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -590.972643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.972643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.267768 (E_RNA) where: Base-Base interactions energy: -435.692 where: short stacking energy: -168.508 Base-Backbone interact. energy: -0.024 local terms energy: -155.551871 where: bonds (distance) C4'-P energy: -25.457 bonds (distance) P-C4' energy: -30.248 flat angles C4'-P-C4' energy: -27.435 flat angles P-C4'-P energy: -23.556 tors. eta vs tors. theta energy: -48.856 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -583.450874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.450874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.721343 (E_RNA) where: Base-Base interactions energy: -436.690 where: short stacking energy: -168.798 Base-Backbone interact. energy: -0.001 local terms energy: -147.290166 where: bonds (distance) C4'-P energy: -22.992 bonds (distance) P-C4' energy: -21.210 flat angles C4'-P-C4' energy: -31.437 flat angles P-C4'-P energy: -22.496 tors. eta vs tors. theta energy: -49.155 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -574.989478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.989478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.085089 (E_RNA) where: Base-Base interactions energy: -424.135 where: short stacking energy: -164.617 Base-Backbone interact. energy: -0.036 local terms energy: -150.913810 where: bonds (distance) C4'-P energy: -26.359 bonds (distance) P-C4' energy: -22.487 flat angles C4'-P-C4' energy: -34.663 flat angles P-C4'-P energy: -17.169 tors. eta vs tors. theta energy: -50.237 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: 9 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -572.105920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.105920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.340736 (E_RNA) where: Base-Base interactions energy: -430.563 where: short stacking energy: -168.521 Base-Backbone interact. energy: -0.002 local terms energy: -141.775483 where: bonds (distance) C4'-P energy: -19.867 bonds (distance) P-C4' energy: -21.923 flat angles C4'-P-C4' energy: -29.188 flat angles P-C4'-P energy: -22.145 tors. eta vs tors. theta energy: -48.652 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -571.390433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.390433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.105543 (E_RNA) where: Base-Base interactions energy: -416.066 where: short stacking energy: -160.315 Base-Backbone interact. energy: -0.001 local terms energy: -156.038867 where: bonds (distance) C4'-P energy: -22.302 bonds (distance) P-C4' energy: -28.878 flat angles C4'-P-C4' energy: -30.110 flat angles P-C4'-P energy: -25.592 tors. eta vs tors. theta energy: -49.158 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -563.081057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.081057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.018372 (E_RNA) where: Base-Base interactions energy: -416.525 where: short stacking energy: -161.374 Base-Backbone interact. energy: -0.322 local terms energy: -147.171670 where: bonds (distance) C4'-P energy: -18.474 bonds (distance) P-C4' energy: -26.946 flat angles C4'-P-C4' energy: -30.763 flat angles P-C4'-P energy: -23.606 tors. eta vs tors. theta energy: -47.382 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -563.071621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.071621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.415161 (E_RNA) where: Base-Base interactions energy: -425.590 where: short stacking energy: -162.122 Base-Backbone interact. energy: -0.002 local terms energy: -137.823071 where: bonds (distance) C4'-P energy: -21.683 bonds (distance) P-C4' energy: -20.916 flat angles C4'-P-C4' energy: -25.885 flat angles P-C4'-P energy: -20.517 tors. eta vs tors. theta energy: -48.822 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: 10, replica: 6 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -553.924540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.924540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.267417 (E_RNA) where: Base-Base interactions energy: -414.921 where: short stacking energy: -158.892 Base-Backbone interact. energy: -0.002 local terms energy: -139.344371 where: bonds (distance) C4'-P energy: -24.116 bonds (distance) P-C4' energy: -19.159 flat angles C4'-P-C4' energy: -26.802 flat angles P-C4'-P energy: -21.100 tors. eta vs tors. theta energy: -48.168 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: 5 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -615.946366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.946366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.147485 (E_RNA) where: Base-Base interactions energy: -447.310 where: short stacking energy: -169.706 Base-Backbone interact. energy: -0.000 local terms energy: -169.853793 where: bonds (distance) C4'-P energy: -31.957 bonds (distance) P-C4' energy: -26.064 flat angles C4'-P-C4' energy: -32.879 flat angles P-C4'-P energy: -27.108 tors. eta vs tors. theta energy: -51.846 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.016 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -614.180332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.180332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.287265 (E_RNA) where: Base-Base interactions energy: -455.115 where: short stacking energy: -175.753 Base-Backbone interact. energy: -0.123 local terms energy: -159.049011 where: bonds (distance) C4'-P energy: -21.443 bonds (distance) P-C4' energy: -25.641 flat angles C4'-P-C4' energy: -33.927 flat angles P-C4'-P energy: -25.370 tors. eta vs tors. theta energy: -52.668 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -592.322217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.322217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.746839 (E_RNA) where: Base-Base interactions energy: -433.765 where: short stacking energy: -165.582 Base-Backbone interact. energy: -0.001 local terms energy: -158.980562 where: bonds (distance) C4'-P energy: -32.451 bonds (distance) P-C4' energy: -26.957 flat angles C4'-P-C4' energy: -30.525 flat angles P-C4'-P energy: -18.559 tors. eta vs tors. theta energy: -50.489 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: 341 Temperature: 1.050000 Total energy: -593.589247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.589247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.874122 (E_RNA) where: Base-Base interactions energy: -437.524 where: short stacking energy: -172.783 Base-Backbone interact. energy: -0.576 local terms energy: -156.253530 where: bonds (distance) C4'-P energy: -23.337 bonds (distance) P-C4' energy: -25.105 flat angles C4'-P-C4' energy: -30.791 flat angles P-C4'-P energy: -26.406 tors. eta vs tors. theta energy: -50.615 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.479 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -576.647575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.647575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.871777 (E_RNA) where: Base-Base interactions energy: -428.752 where: short stacking energy: -164.553 Base-Backbone interact. energy: -0.002 local terms energy: -148.118217 where: bonds (distance) C4'-P energy: -20.133 bonds (distance) P-C4' energy: -27.772 flat angles C4'-P-C4' energy: -29.131 flat angles P-C4'-P energy: -22.129 tors. eta vs tors. theta energy: -48.953 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -578.516637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.516637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.184107 (E_RNA) where: Base-Base interactions energy: -435.841 where: short stacking energy: -172.317 Base-Backbone interact. energy: -0.001 local terms energy: -143.341986 where: bonds (distance) C4'-P energy: -26.143 bonds (distance) P-C4' energy: -23.558 flat angles C4'-P-C4' energy: -30.747 flat angles P-C4'-P energy: -14.651 tors. eta vs tors. theta energy: -48.243 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -562.995877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.995877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.272080 (E_RNA) where: Base-Base interactions energy: -422.242 where: short stacking energy: -155.043 Base-Backbone interact. energy: -0.000 local terms energy: -141.372460 where: bonds (distance) C4'-P energy: -18.597 bonds (distance) P-C4' energy: -27.579 flat angles C4'-P-C4' energy: -28.378 flat angles P-C4'-P energy: -18.765 tors. eta vs tors. theta energy: -48.053 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.343 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -562.170473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.170473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.326571 (E_RNA) where: Base-Base interactions energy: -424.555 where: short stacking energy: -163.999 Base-Backbone interact. energy: -0.024 local terms energy: -137.747348 where: bonds (distance) C4'-P energy: -21.836 bonds (distance) P-C4' energy: -20.866 flat angles C4'-P-C4' energy: -29.154 flat angles P-C4'-P energy: -17.634 tors. eta vs tors. theta energy: -48.257 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -555.558280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.558280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.637531 (E_RNA) where: Base-Base interactions energy: -411.426 where: short stacking energy: -153.912 Base-Backbone interact. energy: -0.002 local terms energy: -144.293062 where: bonds (distance) C4'-P energy: -26.081 bonds (distance) P-C4' energy: -22.702 flat angles C4'-P-C4' energy: -29.493 flat angles P-C4'-P energy: -18.533 tors. eta vs tors. theta energy: -47.484 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -535.740085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.740085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.957568 (E_RNA) where: Base-Base interactions energy: -405.836 where: short stacking energy: -158.209 Base-Backbone interact. energy: -0.002 local terms energy: -130.120104 where: bonds (distance) C4'-P energy: -17.304 bonds (distance) P-C4' energy: -15.390 flat angles C4'-P-C4' energy: -30.489 flat angles P-C4'-P energy: -17.897 tors. eta vs tors. theta energy: -49.040 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: 1, replica: 8 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -618.701369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.701369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.071773 (E_RNA) where: Base-Base interactions energy: -450.403 where: short stacking energy: -178.261 Base-Backbone interact. energy: -0.000 local terms energy: -168.668150 where: bonds (distance) C4'-P energy: -30.057 bonds (distance) P-C4' energy: -29.359 flat angles C4'-P-C4' energy: -32.680 flat angles P-C4'-P energy: -26.835 tors. eta vs tors. theta energy: -49.738 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -602.594518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.594518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.846569 (E_RNA) where: Base-Base interactions energy: -441.449 where: short stacking energy: -171.922 Base-Backbone interact. energy: -0.001 local terms energy: -161.396996 where: bonds (distance) C4'-P energy: -25.958 bonds (distance) P-C4' energy: -30.160 flat angles C4'-P-C4' energy: -31.470 flat angles P-C4'-P energy: -24.254 tors. eta vs tors. theta energy: -49.555 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: 2 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -593.046113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.046113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.403380 (E_RNA) where: Base-Base interactions energy: -437.164 where: short stacking energy: -170.308 Base-Backbone interact. energy: -0.002 local terms energy: -156.237638 where: bonds (distance) C4'-P energy: -31.907 bonds (distance) P-C4' energy: -19.417 flat angles C4'-P-C4' energy: -31.273 flat angles P-C4'-P energy: -24.355 tors. eta vs tors. theta energy: -49.285 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -586.969899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.969899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.183736 (E_RNA) where: Base-Base interactions energy: -436.584 where: short stacking energy: -168.454 Base-Backbone interact. energy: -0.002 local terms energy: -150.597737 where: bonds (distance) C4'-P energy: -20.884 bonds (distance) P-C4' energy: -29.742 flat angles C4'-P-C4' energy: -28.791 flat angles P-C4'-P energy: -20.761 tors. eta vs tors. theta energy: -50.420 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: 1 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -577.901024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.901024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.457241 (E_RNA) where: Base-Base interactions energy: -427.548 where: short stacking energy: -168.557 Base-Backbone interact. energy: -0.001 local terms energy: -150.908044 where: bonds (distance) C4'-P energy: -22.287 bonds (distance) P-C4' energy: -26.521 flat angles C4'-P-C4' energy: -30.842 flat angles P-C4'-P energy: -22.905 tors. eta vs tors. theta energy: -48.353 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: 6, replica: 4 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -580.417486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.417486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.846804 (E_RNA) where: Base-Base interactions energy: -430.375 where: short stacking energy: -164.919 Base-Backbone interact. energy: -0.001 local terms energy: -150.471177 where: bonds (distance) C4'-P energy: -22.244 bonds (distance) P-C4' energy: -31.182 flat angles C4'-P-C4' energy: -25.822 flat angles P-C4'-P energy: -24.121 tors. eta vs tors. theta energy: -47.103 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: 7 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -568.670657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.670657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.958070 (E_RNA) where: Base-Base interactions energy: -422.260 where: short stacking energy: -157.423 Base-Backbone interact. energy: -0.001 local terms energy: -146.696499 where: bonds (distance) C4'-P energy: -17.743 bonds (distance) P-C4' energy: -28.080 flat angles C4'-P-C4' energy: -29.782 flat angles P-C4'-P energy: -22.445 tors. eta vs tors. theta energy: -48.647 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: 342 Temperature: 1.250000 Total energy: -566.987197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.987197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.242172 (E_RNA) where: Base-Base interactions energy: -428.954 where: short stacking energy: -164.475 Base-Backbone interact. energy: -0.009 local terms energy: -138.289217 where: bonds (distance) C4'-P energy: -17.232 bonds (distance) P-C4' energy: -18.634 flat angles C4'-P-C4' energy: -34.006 flat angles P-C4'-P energy: -20.822 tors. eta vs tors. theta energy: -47.594 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -552.428835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.428835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.762541 (E_RNA) where: Base-Base interactions energy: -403.485 where: short stacking energy: -147.980 Base-Backbone interact. energy: -0.002 local terms energy: -149.275312 where: bonds (distance) C4'-P energy: -25.932 bonds (distance) P-C4' energy: -27.202 flat angles C4'-P-C4' energy: -27.508 flat angles P-C4'-P energy: -22.411 tors. eta vs tors. theta energy: -46.223 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -550.685938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.685938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.889595 (E_RNA) where: Base-Base interactions energy: -417.173 where: short stacking energy: -154.900 Base-Backbone interact. energy: -0.003 local terms energy: -133.784689 where: bonds (distance) C4'-P energy: -15.034 bonds (distance) P-C4' energy: -18.026 flat angles C4'-P-C4' energy: -26.380 flat angles P-C4'-P energy: -24.823 tors. eta vs tors. theta energy: -49.522 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -601.168084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.168084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.241955 (E_RNA) where: Base-Base interactions energy: -440.326 where: short stacking energy: -167.057 Base-Backbone interact. energy: -0.004 local terms energy: -160.911800 where: bonds (distance) C4'-P energy: -26.210 bonds (distance) P-C4' energy: -31.269 flat angles C4'-P-C4' energy: -31.067 flat angles P-C4'-P energy: -20.837 tors. eta vs tors. theta energy: -51.528 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -610.074268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.074268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.418665 (E_RNA) where: Base-Base interactions energy: -443.028 where: short stacking energy: -173.546 Base-Backbone interact. energy: -0.001 local terms energy: -167.389970 where: bonds (distance) C4'-P energy: -29.100 bonds (distance) P-C4' energy: -32.101 flat angles C4'-P-C4' energy: -33.157 flat angles P-C4'-P energy: -21.299 tors. eta vs tors. theta energy: -51.733 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -598.222027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.222027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.324198 (E_RNA) where: Base-Base interactions energy: -437.558 where: short stacking energy: -167.565 Base-Backbone interact. energy: -0.012 local terms energy: -160.754498 where: bonds (distance) C4'-P energy: -27.103 bonds (distance) P-C4' energy: -30.519 flat angles C4'-P-C4' energy: -30.439 flat angles P-C4'-P energy: -23.697 tors. eta vs tors. theta energy: -48.997 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: 1 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -597.730082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.730082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.900106 (E_RNA) where: Base-Base interactions energy: -444.731 where: short stacking energy: -174.631 Base-Backbone interact. energy: -0.047 local terms energy: -153.122628 where: bonds (distance) C4'-P energy: -23.067 bonds (distance) P-C4' energy: -29.680 flat angles C4'-P-C4' energy: -31.513 flat angles P-C4'-P energy: -18.978 tors. eta vs tors. theta energy: -49.884 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: 3 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -574.420679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.420679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.585079 (E_RNA) where: Base-Base interactions energy: -425.110 where: short stacking energy: -166.891 Base-Backbone interact. energy: -0.002 local terms energy: -149.472855 where: bonds (distance) C4'-P energy: -23.354 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -32.966 flat angles P-C4'-P energy: -18.740 tors. eta vs tors. theta energy: -51.614 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -569.638897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.638897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.821960 (E_RNA) where: Base-Base interactions energy: -430.575 where: short stacking energy: -165.527 Base-Backbone interact. energy: -0.198 local terms energy: -139.048843 where: bonds (distance) C4'-P energy: -16.810 bonds (distance) P-C4' energy: -21.099 flat angles C4'-P-C4' energy: -28.440 flat angles P-C4'-P energy: -22.322 tors. eta vs tors. theta energy: -50.378 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -577.932998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.932998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.601814 (E_RNA) where: Base-Base interactions energy: -422.065 where: short stacking energy: -164.433 Base-Backbone interact. energy: -0.001 local terms energy: -156.535772 where: bonds (distance) C4'-P energy: -29.745 bonds (distance) P-C4' energy: -20.820 flat angles C4'-P-C4' energy: -30.811 flat angles P-C4'-P energy: -24.470 tors. eta vs tors. theta energy: -50.690 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: 343 Temperature: 1.250000 Total energy: -552.955884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.955884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.235301 (E_RNA) where: Base-Base interactions energy: -419.002 where: short stacking energy: -160.078 Base-Backbone interact. energy: -0.002 local terms energy: -134.231166 where: bonds (distance) C4'-P energy: -16.751 bonds (distance) P-C4' energy: -26.103 flat angles C4'-P-C4' energy: -26.942 flat angles P-C4'-P energy: -20.006 tors. eta vs tors. theta energy: -44.429 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: 9, replica: 9 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -572.558769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.558769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.758922 (E_RNA) where: Base-Base interactions energy: -430.536 where: short stacking energy: -166.710 Base-Backbone interact. energy: -0.324 local terms energy: -141.898734 where: bonds (distance) C4'-P energy: -24.902 bonds (distance) P-C4' energy: -18.930 flat angles C4'-P-C4' energy: -28.704 flat angles P-C4'-P energy: -18.782 tors. eta vs tors. theta energy: -50.580 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -561.450922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.450922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.946276 (E_RNA) where: Base-Base interactions energy: -424.848 where: short stacking energy: -161.436 Base-Backbone interact. energy: -0.002 local terms energy: -137.096466 where: bonds (distance) C4'-P energy: -22.041 bonds (distance) P-C4' energy: -18.215 flat angles C4'-P-C4' energy: -26.386 flat angles P-C4'-P energy: -19.845 tors. eta vs tors. theta energy: -50.609 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -621.777841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.777841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.809903 (E_RNA) where: Base-Base interactions energy: -449.401 where: short stacking energy: -173.473 Base-Backbone interact. energy: -0.000 local terms energy: -172.408484 where: bonds (distance) C4'-P energy: -26.784 bonds (distance) P-C4' energy: -34.204 flat angles C4'-P-C4' energy: -36.100 flat angles P-C4'-P energy: -25.783 tors. eta vs tors. theta energy: -49.537 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -603.631976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.631976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.713591 (E_RNA) where: Base-Base interactions energy: -440.687 where: short stacking energy: -167.555 Base-Backbone interact. energy: -0.001 local terms energy: -163.025804 where: bonds (distance) C4'-P energy: -26.943 bonds (distance) P-C4' energy: -28.991 flat angles C4'-P-C4' energy: -30.978 flat angles P-C4'-P energy: -25.311 tors. eta vs tors. theta energy: -50.803 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -584.073023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.073023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.343065 (E_RNA) where: Base-Base interactions energy: -430.032 where: short stacking energy: -161.416 Base-Backbone interact. energy: -0.001 local terms energy: -154.310477 where: bonds (distance) C4'-P energy: -24.380 bonds (distance) P-C4' energy: -28.260 flat angles C4'-P-C4' energy: -31.608 flat angles P-C4'-P energy: -20.737 tors. eta vs tors. theta energy: -49.325 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -589.063819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.063819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.395793 (E_RNA) where: Base-Base interactions energy: -437.056 where: short stacking energy: -170.083 Base-Backbone interact. energy: -0.043 local terms energy: -152.296571 where: bonds (distance) C4'-P energy: -32.786 bonds (distance) P-C4' energy: -19.338 flat angles C4'-P-C4' energy: -30.319 flat angles P-C4'-P energy: -21.075 tors. eta vs tors. theta energy: -48.780 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: 344 Temperature: 1.100000 Total energy: -570.057434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.057434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.328701 (E_RNA) where: Base-Base interactions energy: -423.593 where: short stacking energy: -165.878 Base-Backbone interact. energy: -0.239 local terms energy: -146.496244 where: bonds (distance) C4'-P energy: -18.431 bonds (distance) P-C4' energy: -21.188 flat angles C4'-P-C4' energy: -32.293 flat angles P-C4'-P energy: -23.724 tors. eta vs tors. theta energy: -50.861 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: 3 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -575.217857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.217857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.450129 (E_RNA) where: Base-Base interactions energy: -427.921 where: short stacking energy: -166.694 Base-Backbone interact. energy: -0.242 local terms energy: -147.287537 where: bonds (distance) C4'-P energy: -19.197 bonds (distance) P-C4' energy: -29.148 flat angles C4'-P-C4' energy: -32.531 flat angles P-C4'-P energy: -21.533 tors. eta vs tors. theta energy: -44.879 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: 7, replica: 4 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -580.071753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.071753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.655596 (E_RNA) where: Base-Base interactions energy: -429.288 where: short stacking energy: -166.163 Base-Backbone interact. energy: -0.005 local terms energy: -151.362191 where: bonds (distance) C4'-P energy: -27.394 bonds (distance) P-C4' energy: -23.571 flat angles C4'-P-C4' energy: -30.006 flat angles P-C4'-P energy: -18.468 tors. eta vs tors. theta energy: -51.924 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: 8, replica: 6 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -564.158222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.158222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.356849 (E_RNA) where: Base-Base interactions energy: -423.858 where: short stacking energy: -164.158 Base-Backbone interact. energy: -0.002 local terms energy: -140.497154 where: bonds (distance) C4'-P energy: -23.475 bonds (distance) P-C4' energy: -20.022 flat angles C4'-P-C4' energy: -26.577 flat angles P-C4'-P energy: -22.593 tors. eta vs tors. theta energy: -47.831 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: 9 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -544.759811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.759811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.159592 (E_RNA) where: Base-Base interactions energy: -388.972 where: short stacking energy: -145.535 Base-Backbone interact. energy: -0.002 local terms energy: -156.185254 where: bonds (distance) C4'-P energy: -27.501 bonds (distance) P-C4' energy: -24.185 flat angles C4'-P-C4' energy: -33.506 flat angles P-C4'-P energy: -22.420 tors. eta vs tors. theta energy: -48.574 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -552.361610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.361610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.704177 (E_RNA) where: Base-Base interactions energy: -415.945 where: short stacking energy: -161.520 Base-Backbone interact. energy: -0.000 local terms energy: -136.758662 where: bonds (distance) C4'-P energy: -24.437 bonds (distance) P-C4' energy: -19.921 flat angles C4'-P-C4' energy: -24.349 flat angles P-C4'-P energy: -19.330 tors. eta vs tors. theta energy: -48.722 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: 5 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -621.414705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.414705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.560542 (E_RNA) where: Base-Base interactions energy: -447.178 where: short stacking energy: -171.849 Base-Backbone interact. energy: -0.001 local terms energy: -174.381003 where: bonds (distance) C4'-P energy: -29.778 bonds (distance) P-C4' energy: -29.407 flat angles C4'-P-C4' energy: -36.897 flat angles P-C4'-P energy: -28.019 tors. eta vs tors. theta energy: -50.280 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: 1 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -601.422036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.422036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.602562 (E_RNA) where: Base-Base interactions energy: -437.488 where: short stacking energy: -172.671 Base-Backbone interact. energy: -0.574 local terms energy: -163.539614 where: bonds (distance) C4'-P energy: -28.427 bonds (distance) P-C4' energy: -27.153 flat angles C4'-P-C4' energy: -31.488 flat angles P-C4'-P energy: -26.972 tors. eta vs tors. theta energy: -49.500 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: 8 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -599.606758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.606758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.882324 (E_RNA) where: Base-Base interactions energy: -434.510 where: short stacking energy: -168.535 Base-Backbone interact. energy: -0.731 local terms energy: -164.640634 where: bonds (distance) C4'-P energy: -22.247 bonds (distance) P-C4' energy: -32.961 flat angles C4'-P-C4' energy: -34.504 flat angles P-C4'-P energy: -25.295 tors. eta vs tors. theta energy: -49.634 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -585.956332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.956332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.192661 (E_RNA) where: Base-Base interactions energy: -431.993 where: short stacking energy: -168.385 Base-Backbone interact. energy: -0.044 local terms energy: -154.155666 where: bonds (distance) C4'-P energy: -25.217 bonds (distance) P-C4' energy: -27.187 flat angles C4'-P-C4' energy: -31.898 flat angles P-C4'-P energy: -23.670 tors. eta vs tors. theta energy: -46.183 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -588.317984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.317984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.488157 (E_RNA) where: Base-Base interactions energy: -437.636 where: short stacking energy: -168.742 Base-Backbone interact. energy: -0.124 local terms energy: -150.728496 where: bonds (distance) C4'-P energy: -24.801 bonds (distance) P-C4' energy: -20.483 flat angles C4'-P-C4' energy: -32.775 flat angles P-C4'-P energy: -21.139 tors. eta vs tors. theta energy: -51.531 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: 4 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -574.997152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.997152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.369838 (E_RNA) where: Base-Base interactions energy: -433.523 where: short stacking energy: -162.424 Base-Backbone interact. energy: -0.001 local terms energy: -141.845564 where: bonds (distance) C4'-P energy: -25.503 bonds (distance) P-C4' energy: -15.802 flat angles C4'-P-C4' energy: -29.272 flat angles P-C4'-P energy: -21.223 tors. eta vs tors. theta energy: -50.046 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: 3 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -572.087554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.087554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.248057 (E_RNA) where: Base-Base interactions energy: -416.836 where: short stacking energy: -164.102 Base-Backbone interact. energy: -0.001 local terms energy: -155.624183 where: bonds (distance) C4'-P energy: -23.687 bonds (distance) P-C4' energy: -28.564 flat angles C4'-P-C4' energy: -32.295 flat angles P-C4'-P energy: -23.430 tors. eta vs tors. theta energy: -47.648 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -561.806952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.806952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.220879 (E_RNA) where: Base-Base interactions energy: -417.126 where: short stacking energy: -159.967 Base-Backbone interact. energy: -0.002 local terms energy: -145.093084 where: bonds (distance) C4'-P energy: -25.783 bonds (distance) P-C4' energy: -22.512 flat angles C4'-P-C4' energy: -27.048 flat angles P-C4'-P energy: -24.125 tors. eta vs tors. theta energy: -45.625 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: 6 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -552.594926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.594926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.101704 (E_RNA) where: Base-Base interactions energy: -423.018 where: short stacking energy: -166.414 Base-Backbone interact. energy: -0.697 local terms energy: -129.386791 where: bonds (distance) C4'-P energy: -10.025 bonds (distance) P-C4' energy: -24.728 flat angles C4'-P-C4' energy: -25.634 flat angles P-C4'-P energy: -22.004 tors. eta vs tors. theta energy: -46.996 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: 10, replica: 10 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -544.538267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.538267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.941234 (E_RNA) where: Base-Base interactions energy: -412.565 where: short stacking energy: -161.924 Base-Backbone interact. energy: -0.017 local terms energy: -132.359027 where: bonds (distance) C4'-P energy: -14.381 bonds (distance) P-C4' energy: -21.788 flat angles C4'-P-C4' energy: -29.551 flat angles P-C4'-P energy: -18.660 tors. eta vs tors. theta energy: -47.979 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: 5 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -614.516191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.516191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.293741 (E_RNA) where: Base-Base interactions energy: -444.522 where: short stacking energy: -177.765 Base-Backbone interact. energy: -0.000 local terms energy: -170.771024 where: bonds (distance) C4'-P energy: -31.862 bonds (distance) P-C4' energy: -26.858 flat angles C4'-P-C4' energy: -34.752 flat angles P-C4'-P energy: -26.817 tors. eta vs tors. theta energy: -50.482 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: 1 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -595.197754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.197754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.641107 (E_RNA) where: Base-Base interactions energy: -439.487 where: short stacking energy: -170.928 Base-Backbone interact. energy: -0.004 local terms energy: -156.149703 where: bonds (distance) C4'-P energy: -25.864 bonds (distance) P-C4' energy: -26.773 flat angles C4'-P-C4' energy: -32.838 flat angles P-C4'-P energy: -22.933 tors. eta vs tors. theta energy: -47.741 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: 8 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -587.429657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.429657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.847438 (E_RNA) where: Base-Base interactions energy: -440.545 where: short stacking energy: -167.917 Base-Backbone interact. energy: -0.299 local terms energy: -147.003676 where: bonds (distance) C4'-P energy: -16.986 bonds (distance) P-C4' energy: -28.787 flat angles C4'-P-C4' energy: -30.155 flat angles P-C4'-P energy: -21.930 tors. eta vs tors. theta energy: -49.147 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -588.059454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.059454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.606743 (E_RNA) where: Base-Base interactions energy: -434.292 where: short stacking energy: -165.751 Base-Backbone interact. energy: -0.003 local terms energy: -154.312230 where: bonds (distance) C4'-P energy: -24.515 bonds (distance) P-C4' energy: -25.204 flat angles C4'-P-C4' energy: -30.601 flat angles P-C4'-P energy: -26.275 tors. eta vs tors. theta energy: -47.717 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -585.189386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.189386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.667316 (E_RNA) where: Base-Base interactions energy: -423.570 where: short stacking energy: -160.118 Base-Backbone interact. energy: -1.054 local terms energy: -161.043499 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -26.564 flat angles C4'-P-C4' energy: -32.717 flat angles P-C4'-P energy: -23.997 tors. eta vs tors. theta energy: -50.749 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -571.275378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.275378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.662294 (E_RNA) where: Base-Base interactions energy: -419.106 where: short stacking energy: -160.918 Base-Backbone interact. energy: -0.124 local terms energy: -152.433183 where: bonds (distance) C4'-P energy: -23.408 bonds (distance) P-C4' energy: -25.206 flat angles C4'-P-C4' energy: -33.695 flat angles P-C4'-P energy: -21.212 tors. eta vs tors. theta energy: -48.913 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: 9 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -574.476929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.476929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.841689 (E_RNA) where: Base-Base interactions energy: -423.797 where: short stacking energy: -161.471 Base-Backbone interact. energy: -0.001 local terms energy: -151.043044 where: bonds (distance) C4'-P energy: -19.847 bonds (distance) P-C4' energy: -27.756 flat angles C4'-P-C4' energy: -32.062 flat angles P-C4'-P energy: -20.286 tors. eta vs tors. theta energy: -51.092 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -567.188880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.188880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.460192 (E_RNA) where: Base-Base interactions energy: -427.146 where: short stacking energy: -165.196 Base-Backbone interact. energy: -0.282 local terms energy: -140.032337 where: bonds (distance) C4'-P energy: -14.520 bonds (distance) P-C4' energy: -29.181 flat angles C4'-P-C4' energy: -31.431 flat angles P-C4'-P energy: -17.041 tors. eta vs tors. theta energy: -47.858 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -556.502922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.502922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.948127 (E_RNA) where: Base-Base interactions energy: -414.033 where: short stacking energy: -159.372 Base-Backbone interact. energy: -0.001 local terms energy: -145.281577 where: bonds (distance) C4'-P energy: -23.071 bonds (distance) P-C4' energy: -24.964 flat angles C4'-P-C4' energy: -29.804 flat angles P-C4'-P energy: -20.512 tors. eta vs tors. theta energy: -46.931 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.368 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -543.721358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.721358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.174144 (E_RNA) where: Base-Base interactions energy: -406.158 where: short stacking energy: -154.982 Base-Backbone interact. energy: -0.006 local terms energy: -138.009783 where: bonds (distance) C4'-P energy: -14.912 bonds (distance) P-C4' energy: -21.838 flat angles C4'-P-C4' energy: -29.310 flat angles P-C4'-P energy: -25.602 tors. eta vs tors. theta energy: -46.347 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: 5 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -603.494173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.494173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.640083 (E_RNA) where: Base-Base interactions energy: -438.187 where: short stacking energy: -173.653 Base-Backbone interact. energy: -0.000 local terms energy: -165.452521 where: bonds (distance) C4'-P energy: -26.708 bonds (distance) P-C4' energy: -31.921 flat angles C4'-P-C4' energy: -33.616 flat angles P-C4'-P energy: -22.215 tors. eta vs tors. theta energy: -50.992 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: 1 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -605.723266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.723266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.828338 (E_RNA) where: Base-Base interactions energy: -440.851 where: short stacking energy: -171.916 Base-Backbone interact. energy: -0.001 local terms energy: -165.082180 where: bonds (distance) C4'-P energy: -23.213 bonds (distance) P-C4' energy: -29.780 flat angles C4'-P-C4' energy: -33.177 flat angles P-C4'-P energy: -28.522 tors. eta vs tors. theta energy: -50.391 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -595.161502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.161502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.342439 (E_RNA) where: Base-Base interactions energy: -438.117 where: short stacking energy: -170.968 Base-Backbone interact. energy: -0.001 local terms energy: -157.225201 where: bonds (distance) C4'-P energy: -22.051 bonds (distance) P-C4' energy: -27.072 flat angles C4'-P-C4' energy: -33.466 flat angles P-C4'-P energy: -23.993 tors. eta vs tors. theta energy: -50.644 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -585.466187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.466187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.012252 (E_RNA) where: Base-Base interactions energy: -429.283 where: short stacking energy: -165.585 Base-Backbone interact. energy: -0.004 local terms energy: -156.724575 where: bonds (distance) C4'-P energy: -24.156 bonds (distance) P-C4' energy: -26.905 flat angles C4'-P-C4' energy: -33.383 flat angles P-C4'-P energy: -21.930 tors. eta vs tors. theta energy: -50.350 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: 5, replica: 7 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -591.127051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.127051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.225804 (E_RNA) where: Base-Base interactions energy: -431.431 where: short stacking energy: -160.805 Base-Backbone interact. energy: -0.023 local terms energy: -159.772264 where: bonds (distance) C4'-P energy: -28.497 bonds (distance) P-C4' energy: -26.995 flat angles C4'-P-C4' energy: -29.942 flat angles P-C4'-P energy: -23.169 tors. eta vs tors. theta energy: -51.169 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: 2 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -567.360874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.360874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.008730 (E_RNA) where: Base-Base interactions energy: -412.932 where: short stacking energy: -156.055 Base-Backbone interact. energy: -0.242 local terms energy: -154.834709 where: bonds (distance) C4'-P energy: -26.464 bonds (distance) P-C4' energy: -28.681 flat angles C4'-P-C4' energy: -29.700 flat angles P-C4'-P energy: -20.024 tors. eta vs tors. theta energy: -49.967 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -566.325632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.325632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.651840 (E_RNA) where: Base-Base interactions energy: -415.715 where: short stacking energy: -152.631 Base-Backbone interact. energy: -0.004 local terms energy: -150.933347 where: bonds (distance) C4'-P energy: -23.166 bonds (distance) P-C4' energy: -24.814 flat angles C4'-P-C4' energy: -31.505 flat angles P-C4'-P energy: -21.369 tors. eta vs tors. theta energy: -50.079 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: 8, replica: 3 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -571.691757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.691757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.087652 (E_RNA) where: Base-Base interactions energy: -417.294 where: short stacking energy: -165.115 Base-Backbone interact. energy: -0.003 local terms energy: -154.790793 where: bonds (distance) C4'-P energy: -25.961 bonds (distance) P-C4' energy: -27.931 flat angles C4'-P-C4' energy: -31.764 flat angles P-C4'-P energy: -19.631 tors. eta vs tors. theta energy: -49.504 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -559.810920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.810920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.983850 (E_RNA) where: Base-Base interactions energy: -412.100 where: short stacking energy: -155.544 Base-Backbone interact. energy: -0.002 local terms energy: -148.353852 where: bonds (distance) C4'-P energy: -28.379 bonds (distance) P-C4' energy: -22.886 flat angles C4'-P-C4' energy: -31.117 flat angles P-C4'-P energy: -19.630 tors. eta vs tors. theta energy: -46.342 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.472 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -548.263824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.263824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.570974 (E_RNA) where: Base-Base interactions energy: -410.477 where: short stacking energy: -155.743 Base-Backbone interact. energy: -0.001 local terms energy: -138.093535 where: bonds (distance) C4'-P energy: -26.460 bonds (distance) P-C4' energy: -17.061 flat angles C4'-P-C4' energy: -27.373 flat angles P-C4'-P energy: -21.365 tors. eta vs tors. theta energy: -45.834 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -602.983440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.983440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.233124 (E_RNA) where: Base-Base interactions energy: -439.988 where: short stacking energy: -164.726 Base-Backbone interact. energy: -0.001 local terms energy: -163.244889 where: bonds (distance) C4'-P energy: -23.541 bonds (distance) P-C4' energy: -31.996 flat angles C4'-P-C4' energy: -33.386 flat angles P-C4'-P energy: -25.066 tors. eta vs tors. theta energy: -49.256 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -599.958881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.958881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.104029 (E_RNA) where: Base-Base interactions energy: -437.245 where: short stacking energy: -168.445 Base-Backbone interact. energy: -0.001 local terms energy: -163.045459 where: bonds (distance) C4'-P energy: -23.242 bonds (distance) P-C4' energy: -33.082 flat angles C4'-P-C4' energy: -34.665 flat angles P-C4'-P energy: -24.691 tors. eta vs tors. theta energy: -47.365 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -605.478567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.478567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.620551 (E_RNA) where: Base-Base interactions energy: -441.330 where: short stacking energy: -173.349 Base-Backbone interact. energy: -0.004 local terms energy: -164.287230 where: bonds (distance) C4'-P energy: -23.844 bonds (distance) P-C4' energy: -28.963 flat angles C4'-P-C4' energy: -31.179 flat angles P-C4'-P energy: -29.995 tors. eta vs tors. theta energy: -50.305 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: 348 Temperature: 1.050000 Total energy: -590.226960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.226960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.702720 (E_RNA) where: Base-Base interactions energy: -429.368 where: short stacking energy: -172.538 Base-Backbone interact. energy: -0.006 local terms energy: -161.329293 where: bonds (distance) C4'-P energy: -30.834 bonds (distance) P-C4' energy: -28.747 flat angles C4'-P-C4' energy: -32.958 flat angles P-C4'-P energy: -17.068 tors. eta vs tors. theta energy: -51.721 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: 5, replica: 2 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -587.198042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.198042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.339693 (E_RNA) where: Base-Base interactions energy: -433.531 where: short stacking energy: -165.613 Base-Backbone interact. energy: -0.049 local terms energy: -153.760618 where: bonds (distance) C4'-P energy: -20.733 bonds (distance) P-C4' energy: -28.365 flat angles C4'-P-C4' energy: -33.278 flat angles P-C4'-P energy: -21.216 tors. eta vs tors. theta energy: -50.168 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -580.329730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.329730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.450549 (E_RNA) where: Base-Base interactions energy: -428.791 where: short stacking energy: -163.530 Base-Backbone interact. energy: -0.167 local terms energy: -151.492460 where: bonds (distance) C4'-P energy: -28.072 bonds (distance) P-C4' energy: -21.358 flat angles C4'-P-C4' energy: -30.955 flat angles P-C4'-P energy: -21.417 tors. eta vs tors. theta energy: -49.690 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -571.985014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.985014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.207804 (E_RNA) where: Base-Base interactions energy: -430.611 where: short stacking energy: -162.486 Base-Backbone interact. energy: -0.002 local terms energy: -143.032206 where: bonds (distance) C4'-P energy: -21.238 bonds (distance) P-C4' energy: -29.574 flat angles C4'-P-C4' energy: -25.114 flat angles P-C4'-P energy: -18.498 tors. eta vs tors. theta energy: -48.608 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.437 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -564.697986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.697986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.242489 (E_RNA) where: Base-Base interactions energy: -418.488 where: short stacking energy: -161.219 Base-Backbone interact. energy: 0.231 local terms energy: -147.990741 where: bonds (distance) C4'-P energy: -24.736 bonds (distance) P-C4' energy: -26.729 flat angles C4'-P-C4' energy: -25.276 flat angles P-C4'-P energy: -21.428 tors. eta vs tors. theta energy: -49.822 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.005 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -572.211256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.211256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.576909 (E_RNA) where: Base-Base interactions energy: -414.773 where: short stacking energy: -160.896 Base-Backbone interact. energy: -0.002 local terms energy: -157.982710 where: bonds (distance) C4'-P energy: -20.088 bonds (distance) P-C4' energy: -32.901 flat angles C4'-P-C4' energy: -29.851 flat angles P-C4'-P energy: -26.155 tors. eta vs tors. theta energy: -48.988 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -545.278065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.278065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.559451 (E_RNA) where: Base-Base interactions energy: -407.524 where: short stacking energy: -150.685 Base-Backbone interact. energy: -0.001 local terms energy: -138.034802 where: bonds (distance) C4'-P energy: -20.837 bonds (distance) P-C4' energy: -18.678 flat angles C4'-P-C4' energy: -30.630 flat angles P-C4'-P energy: -20.312 tors. eta vs tors. theta energy: -47.577 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -607.910787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.910787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.246625 (E_RNA) where: Base-Base interactions energy: -447.449 where: short stacking energy: -174.556 Base-Backbone interact. energy: -0.003 local terms energy: -160.795099 where: bonds (distance) C4'-P energy: -26.346 bonds (distance) P-C4' energy: -28.352 flat angles C4'-P-C4' energy: -32.279 flat angles P-C4'-P energy: -26.286 tors. eta vs tors. theta energy: -47.532 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -609.888687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.888687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.184951 (E_RNA) where: Base-Base interactions energy: -443.523 where: short stacking energy: -174.144 Base-Backbone interact. energy: -0.001 local terms energy: -166.661899 where: bonds (distance) C4'-P energy: -26.831 bonds (distance) P-C4' energy: -29.385 flat angles C4'-P-C4' energy: -31.611 flat angles P-C4'-P energy: -26.389 tors. eta vs tors. theta energy: -52.446 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -586.492989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.492989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.748063 (E_RNA) where: Base-Base interactions energy: -434.256 where: short stacking energy: -166.497 Base-Backbone interact. energy: -0.003 local terms energy: -152.488933 where: bonds (distance) C4'-P energy: -18.418 bonds (distance) P-C4' energy: -31.005 flat angles C4'-P-C4' energy: -29.570 flat angles P-C4'-P energy: -22.188 tors. eta vs tors. theta energy: -51.308 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -593.580060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.580060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.800369 (E_RNA) where: Base-Base interactions energy: -438.754 where: short stacking energy: -171.266 Base-Backbone interact. energy: -0.002 local terms energy: -155.045061 where: bonds (distance) C4'-P energy: -22.893 bonds (distance) P-C4' energy: -24.022 flat angles C4'-P-C4' energy: -28.837 flat angles P-C4'-P energy: -28.076 tors. eta vs tors. theta energy: -51.217 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -582.910200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.910200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.046166 (E_RNA) where: Base-Base interactions energy: -427.077 where: short stacking energy: -164.169 Base-Backbone interact. energy: -0.044 local terms energy: -155.925906 where: bonds (distance) C4'-P energy: -22.539 bonds (distance) P-C4' energy: -29.526 flat angles C4'-P-C4' energy: -30.619 flat angles P-C4'-P energy: -24.274 tors. eta vs tors. theta energy: -48.969 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -588.638061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.638061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.278728 (E_RNA) where: Base-Base interactions energy: -430.028 where: short stacking energy: -167.266 Base-Backbone interact. energy: -0.041 local terms energy: -159.209310 where: bonds (distance) C4'-P energy: -27.355 bonds (distance) P-C4' energy: -26.398 flat angles C4'-P-C4' energy: -30.314 flat angles P-C4'-P energy: -26.189 tors. eta vs tors. theta energy: -48.954 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -568.207646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.207646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.550880 (E_RNA) where: Base-Base interactions energy: -418.863 where: short stacking energy: -163.940 Base-Backbone interact. energy: -0.006 local terms energy: -149.681779 where: bonds (distance) C4'-P energy: -28.402 bonds (distance) P-C4' energy: -27.792 flat angles C4'-P-C4' energy: -28.315 flat angles P-C4'-P energy: -16.142 tors. eta vs tors. theta energy: -49.032 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -549.388084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.388084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.763884 (E_RNA) where: Base-Base interactions energy: -411.208 where: short stacking energy: -158.120 Base-Backbone interact. energy: -0.002 local terms energy: -138.553446 where: bonds (distance) C4'-P energy: -17.358 bonds (distance) P-C4' energy: -23.453 flat angles C4'-P-C4' energy: -29.874 flat angles P-C4'-P energy: -21.947 tors. eta vs tors. theta energy: -45.922 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -563.239295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.239295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.344957 (E_RNA) where: Base-Base interactions energy: -417.328 where: short stacking energy: -155.747 Base-Backbone interact. energy: -0.006 local terms energy: -146.691400 where: bonds (distance) C4'-P energy: -18.064 bonds (distance) P-C4' energy: -29.646 flat angles C4'-P-C4' energy: -28.897 flat angles P-C4'-P energy: -21.909 tors. eta vs tors. theta energy: -48.175 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.681 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -564.670537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.670537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.750555 (E_RNA) where: Base-Base interactions energy: -419.410 where: short stacking energy: -158.762 Base-Backbone interact. energy: -0.157 local terms energy: -145.183195 where: bonds (distance) C4'-P energy: -25.765 bonds (distance) P-C4' energy: -18.481 flat angles C4'-P-C4' energy: -30.543 flat angles P-C4'-P energy: -21.722 tors. eta vs tors. theta energy: -48.672 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -614.504493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.504493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.637521 (E_RNA) where: Base-Base interactions energy: -446.897 where: short stacking energy: -171.003 Base-Backbone interact. energy: -0.000 local terms energy: -167.740326 where: bonds (distance) C4'-P energy: -26.868 bonds (distance) P-C4' energy: -30.116 flat angles C4'-P-C4' energy: -33.015 flat angles P-C4'-P energy: -25.163 tors. eta vs tors. theta energy: -52.578 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: 350 Temperature: 0.950000 Total energy: -596.144229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.144229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.244817 (E_RNA) where: Base-Base interactions energy: -435.732 where: short stacking energy: -166.211 Base-Backbone interact. energy: -0.013 local terms energy: -160.499741 where: bonds (distance) C4'-P energy: -24.219 bonds (distance) P-C4' energy: -32.407 flat angles C4'-P-C4' energy: -29.730 flat angles P-C4'-P energy: -25.208 tors. eta vs tors. theta energy: -48.934 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: 8 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -598.280773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.280773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.505254 (E_RNA) where: Base-Base interactions energy: -447.218 where: short stacking energy: -175.270 Base-Backbone interact. energy: -0.001 local terms energy: -151.287062 where: bonds (distance) C4'-P energy: -22.061 bonds (distance) P-C4' energy: -24.558 flat angles C4'-P-C4' energy: -32.806 flat angles P-C4'-P energy: -22.219 tors. eta vs tors. theta energy: -49.643 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -596.157618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.157618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.631168 (E_RNA) where: Base-Base interactions energy: -432.049 where: short stacking energy: -169.851 Base-Backbone interact. energy: -0.045 local terms energy: -164.537291 where: bonds (distance) C4'-P energy: -23.802 bonds (distance) P-C4' energy: -26.328 flat angles C4'-P-C4' energy: -33.945 flat angles P-C4'-P energy: -29.549 tors. eta vs tors. theta energy: -50.913 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -583.348986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.348986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.812826 (E_RNA) where: Base-Base interactions energy: -424.038 where: short stacking energy: -161.816 Base-Backbone interact. energy: -0.042 local terms energy: -159.733396 where: bonds (distance) C4'-P energy: -23.952 bonds (distance) P-C4' energy: -28.248 flat angles C4'-P-C4' energy: -32.387 flat angles P-C4'-P energy: -23.862 tors. eta vs tors. theta energy: -51.285 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -571.014578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.014578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.637007 (E_RNA) where: Base-Base interactions energy: -426.968 where: short stacking energy: -165.761 Base-Backbone interact. energy: -0.006 local terms energy: -144.663279 where: bonds (distance) C4'-P energy: -22.933 bonds (distance) P-C4' energy: -17.382 flat angles C4'-P-C4' energy: -29.701 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -51.228 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: 10 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -567.265309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.265309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.662717 (E_RNA) where: Base-Base interactions energy: -418.738 where: short stacking energy: -158.480 Base-Backbone interact. energy: -0.000 local terms energy: -148.924856 where: bonds (distance) C4'-P energy: -24.812 bonds (distance) P-C4' energy: -23.473 flat angles C4'-P-C4' energy: -29.120 flat angles P-C4'-P energy: -22.533 tors. eta vs tors. theta energy: -48.986 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -564.834956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.834956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.075423 (E_RNA) where: Base-Base interactions energy: -418.265 where: short stacking energy: -159.089 Base-Backbone interact. energy: -0.008 local terms energy: -147.801973 where: bonds (distance) C4'-P energy: -25.513 bonds (distance) P-C4' energy: -22.963 flat angles C4'-P-C4' energy: -29.006 flat angles P-C4'-P energy: -21.045 tors. eta vs tors. theta energy: -49.276 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: 9, replica: 9 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -556.157534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.157534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.689811 (E_RNA) where: Base-Base interactions energy: -411.678 where: short stacking energy: -153.967 Base-Backbone interact. energy: -0.009 local terms energy: -145.001986 where: bonds (distance) C4'-P energy: -21.713 bonds (distance) P-C4' energy: -24.869 flat angles C4'-P-C4' energy: -32.356 flat angles P-C4'-P energy: -18.623 tors. eta vs tors. theta energy: -47.441 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -548.274645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.274645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.004114 (E_RNA) where: Base-Base interactions energy: -405.262 where: short stacking energy: -155.533 Base-Backbone interact. energy: -0.001 local terms energy: -143.740871 where: bonds (distance) C4'-P energy: -28.070 bonds (distance) P-C4' energy: -19.230 flat angles C4'-P-C4' energy: -31.692 flat angles P-C4'-P energy: -18.416 tors. eta vs tors. theta energy: -46.333 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -611.436918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.436918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.757179 (E_RNA) where: Base-Base interactions energy: -438.557 where: short stacking energy: -170.633 Base-Backbone interact. energy: -0.041 local terms energy: -173.158918 where: bonds (distance) C4'-P energy: -34.246 bonds (distance) P-C4' energy: -26.837 flat angles C4'-P-C4' energy: -33.840 flat angles P-C4'-P energy: -26.777 tors. eta vs tors. theta energy: -51.459 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: 351 Temperature: 0.950000 Total energy: -593.188942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.188942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.434098 (E_RNA) where: Base-Base interactions energy: -436.086 where: short stacking energy: -168.969 Base-Backbone interact. energy: -0.001 local terms energy: -157.346471 where: bonds (distance) C4'-P energy: -24.925 bonds (distance) P-C4' energy: -29.088 flat angles C4'-P-C4' energy: -28.330 flat angles P-C4'-P energy: -25.630 tors. eta vs tors. theta energy: -49.373 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -600.867000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.867000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.055438 (E_RNA) where: Base-Base interactions energy: -446.132 where: short stacking energy: -172.240 Base-Backbone interact. energy: -0.006 local terms energy: -154.918045 where: bonds (distance) C4'-P energy: -25.735 bonds (distance) P-C4' energy: -26.773 flat angles C4'-P-C4' energy: -32.812 flat angles P-C4'-P energy: -20.990 tors. eta vs tors. theta energy: -48.608 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: 7 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -593.909858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.909858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.121722 (E_RNA) where: Base-Base interactions energy: -444.065 where: short stacking energy: -177.891 Base-Backbone interact. energy: -0.212 local terms energy: -149.844911 where: bonds (distance) C4'-P energy: -24.944 bonds (distance) P-C4' energy: -29.530 flat angles C4'-P-C4' energy: -24.235 flat angles P-C4'-P energy: -24.155 tors. eta vs tors. theta energy: -46.981 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -594.534799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.534799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.843299 (E_RNA) where: Base-Base interactions energy: -440.987 where: short stacking energy: -169.222 Base-Backbone interact. energy: -0.001 local terms energy: -153.854653 where: bonds (distance) C4'-P energy: -22.334 bonds (distance) P-C4' energy: -23.787 flat angles C4'-P-C4' energy: -30.343 flat angles P-C4'-P energy: -26.021 tors. eta vs tors. theta energy: -51.370 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -578.888624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.888624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.179184 (E_RNA) where: Base-Base interactions energy: -428.565 where: short stacking energy: -166.773 Base-Backbone interact. energy: -0.179 local terms energy: -150.435073 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -25.356 flat angles C4'-P-C4' energy: -31.721 flat angles P-C4'-P energy: -18.386 tors. eta vs tors. theta energy: -51.651 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -560.406934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.406934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.701608 (E_RNA) where: Base-Base interactions energy: -422.110 where: short stacking energy: -156.557 Base-Backbone interact. energy: -0.001 local terms energy: -138.590192 where: bonds (distance) C4'-P energy: -11.779 bonds (distance) P-C4' energy: -25.131 flat angles C4'-P-C4' energy: -30.102 flat angles P-C4'-P energy: -22.482 tors. eta vs tors. theta energy: -49.097 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: 9 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -575.545938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.545938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.840314 (E_RNA) where: Base-Base interactions energy: -432.720 where: short stacking energy: -165.594 Base-Backbone interact. energy: -0.000 local terms energy: -143.119534 where: bonds (distance) C4'-P energy: -19.616 bonds (distance) P-C4' energy: -16.935 flat angles C4'-P-C4' energy: -31.797 flat angles P-C4'-P energy: -24.768 tors. eta vs tors. theta energy: -50.005 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -553.137352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.137352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.968608 (E_RNA) where: Base-Base interactions energy: -412.746 where: short stacking energy: -158.363 Base-Backbone interact. energy: -0.005 local terms energy: -141.218262 where: bonds (distance) C4'-P energy: -24.468 bonds (distance) P-C4' energy: -23.438 flat angles C4'-P-C4' energy: -28.082 flat angles P-C4'-P energy: -19.798 tors. eta vs tors. theta energy: -45.433 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -540.539913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.539913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.886221 (E_RNA) where: Base-Base interactions energy: -406.623 where: short stacking energy: -153.550 Base-Backbone interact. energy: -0.281 local terms energy: -133.982010 where: bonds (distance) C4'-P energy: -21.222 bonds (distance) P-C4' energy: -14.936 flat angles C4'-P-C4' energy: -27.459 flat angles P-C4'-P energy: -22.145 tors. eta vs tors. theta energy: -48.220 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: 8 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -596.609809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.609809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.762493 (E_RNA) where: Base-Base interactions energy: -442.487 where: short stacking energy: -168.306 Base-Backbone interact. energy: -0.050 local terms energy: -154.226111 where: bonds (distance) C4'-P energy: -23.596 bonds (distance) P-C4' energy: -26.986 flat angles C4'-P-C4' energy: -29.262 flat angles P-C4'-P energy: -22.660 tors. eta vs tors. theta energy: -51.723 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: 352 Temperature: 0.950000 Total energy: -605.562226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.562226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.046772 (E_RNA) where: Base-Base interactions energy: -442.661 where: short stacking energy: -176.342 Base-Backbone interact. energy: -0.001 local terms energy: -163.384377 where: bonds (distance) C4'-P energy: -29.891 bonds (distance) P-C4' energy: -26.050 flat angles C4'-P-C4' energy: -34.077 flat angles P-C4'-P energy: -20.950 tors. eta vs tors. theta energy: -52.416 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -595.224977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.224977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.252553 (E_RNA) where: Base-Base interactions energy: -439.519 where: short stacking energy: -171.054 Base-Backbone interact. energy: -0.001 local terms energy: -155.732243 where: bonds (distance) C4'-P energy: -22.359 bonds (distance) P-C4' energy: -27.919 flat angles C4'-P-C4' energy: -33.465 flat angles P-C4'-P energy: -22.672 tors. eta vs tors. theta energy: -49.318 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: 5 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -594.344033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.344033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.595511 (E_RNA) where: Base-Base interactions energy: -435.129 where: short stacking energy: -166.398 Base-Backbone interact. energy: -0.002 local terms energy: -159.465061 where: bonds (distance) C4'-P energy: -28.809 bonds (distance) P-C4' energy: -22.951 flat angles C4'-P-C4' energy: -32.346 flat angles P-C4'-P energy: -23.863 tors. eta vs tors. theta energy: -51.495 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: 1 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -592.712505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.712505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.058814 (E_RNA) where: Base-Base interactions energy: -438.901 where: short stacking energy: -170.111 Base-Backbone interact. energy: -0.002 local terms energy: -154.156400 where: bonds (distance) C4'-P energy: -24.123 bonds (distance) P-C4' energy: -25.707 flat angles C4'-P-C4' energy: -30.544 flat angles P-C4'-P energy: -24.408 tors. eta vs tors. theta energy: -49.374 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -573.592210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.592210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.963720 (E_RNA) where: Base-Base interactions energy: -431.898 where: short stacking energy: -164.129 Base-Backbone interact. energy: -0.001 local terms energy: -142.789392 where: bonds (distance) C4'-P energy: -26.835 bonds (distance) P-C4' energy: -17.387 flat angles C4'-P-C4' energy: -33.013 flat angles P-C4'-P energy: -17.043 tors. eta vs tors. theta energy: -48.511 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.725 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -571.511403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.511403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.897447 (E_RNA) where: Base-Base interactions energy: -414.849 where: short stacking energy: -161.740 Base-Backbone interact. energy: -0.001 local terms energy: -157.047271 where: bonds (distance) C4'-P energy: -22.638 bonds (distance) P-C4' energy: -28.609 flat angles C4'-P-C4' energy: -32.257 flat angles P-C4'-P energy: -23.863 tors. eta vs tors. theta energy: -49.679 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -561.288460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.288460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.890853 (E_RNA) where: Base-Base interactions energy: -422.602 where: short stacking energy: -162.847 Base-Backbone interact. energy: -0.042 local terms energy: -139.247536 where: bonds (distance) C4'-P energy: -13.318 bonds (distance) P-C4' energy: -26.630 flat angles C4'-P-C4' energy: -29.583 flat angles P-C4'-P energy: -20.923 tors. eta vs tors. theta energy: -48.794 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -548.735032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.735032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.276678 (E_RNA) where: Base-Base interactions energy: -406.487 where: short stacking energy: -152.582 Base-Backbone interact. energy: -0.018 local terms energy: -142.771842 where: bonds (distance) C4'-P energy: -26.920 bonds (distance) P-C4' energy: -24.847 flat angles C4'-P-C4' energy: -26.152 flat angles P-C4'-P energy: -15.549 tors. eta vs tors. theta energy: -49.305 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -555.314927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.314927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.474575 (E_RNA) where: Base-Base interactions energy: -413.635 where: short stacking energy: -160.486 Base-Backbone interact. energy: -0.317 local terms energy: -142.522417 where: bonds (distance) C4'-P energy: -20.740 bonds (distance) P-C4' energy: -25.733 flat angles C4'-P-C4' energy: -30.740 flat angles P-C4'-P energy: -16.534 tors. eta vs tors. theta energy: -48.775 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: 1, replica: 8 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -610.664646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.664646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.970139 (E_RNA) where: Base-Base interactions energy: -440.477 where: short stacking energy: -174.052 Base-Backbone interact. energy: -0.004 local terms energy: -170.488420 where: bonds (distance) C4'-P energy: -28.589 bonds (distance) P-C4' energy: -32.307 flat angles C4'-P-C4' energy: -30.202 flat angles P-C4'-P energy: -28.641 tors. eta vs tors. theta energy: -50.750 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -599.709625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.709625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.261432 (E_RNA) where: Base-Base interactions energy: -438.912 where: short stacking energy: -168.669 Base-Backbone interact. energy: -0.001 local terms energy: -161.348908 where: bonds (distance) C4'-P energy: -32.235 bonds (distance) P-C4' energy: -28.790 flat angles C4'-P-C4' energy: -31.467 flat angles P-C4'-P energy: -20.503 tors. eta vs tors. theta energy: -48.354 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: 3, replica: 4 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -595.079584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.079584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.441629 (E_RNA) where: Base-Base interactions energy: -435.033 where: short stacking energy: -165.933 Base-Backbone interact. energy: -0.013 local terms energy: -160.396275 where: bonds (distance) C4'-P energy: -29.637 bonds (distance) P-C4' energy: -22.717 flat angles C4'-P-C4' energy: -35.360 flat angles P-C4'-P energy: -22.691 tors. eta vs tors. theta energy: -49.991 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: 1 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -595.583789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.583789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.972150 (E_RNA) where: Base-Base interactions energy: -438.525 where: short stacking energy: -171.117 Base-Backbone interact. energy: -0.000 local terms energy: -159.902707 where: bonds (distance) C4'-P energy: -27.681 bonds (distance) P-C4' energy: -24.242 flat angles C4'-P-C4' energy: -33.486 flat angles P-C4'-P energy: -24.569 tors. eta vs tors. theta energy: -49.924 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.455 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -591.677775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.677775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.779649 (E_RNA) where: Base-Base interactions energy: -439.529 where: short stacking energy: -171.762 Base-Backbone interact. energy: -0.001 local terms energy: -152.249164 where: bonds (distance) C4'-P energy: -24.036 bonds (distance) P-C4' energy: -23.577 flat angles C4'-P-C4' energy: -30.102 flat angles P-C4'-P energy: -23.667 tors. eta vs tors. theta energy: -50.867 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -566.805055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.805055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.162510 (E_RNA) where: Base-Base interactions energy: -413.835 where: short stacking energy: -157.203 Base-Backbone interact. energy: -0.582 local terms energy: -152.745428 where: bonds (distance) C4'-P energy: -26.155 bonds (distance) P-C4' energy: -28.912 flat angles C4'-P-C4' energy: -28.873 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -47.566 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: 353 Temperature: 1.200000 Total energy: -564.453457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.453457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.523321 (E_RNA) where: Base-Base interactions energy: -417.671 where: short stacking energy: -156.294 Base-Backbone interact. energy: -0.001 local terms energy: -147.349006 where: bonds (distance) C4'-P energy: -26.822 bonds (distance) P-C4' energy: -20.415 flat angles C4'-P-C4' energy: -32.533 flat angles P-C4'-P energy: -21.808 tors. eta vs tors. theta energy: -45.770 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.498 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -569.906532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.906532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.208225 (E_RNA) where: Base-Base interactions energy: -419.843 where: short stacking energy: -158.822 Base-Backbone interact. energy: -0.001 local terms energy: -150.363727 where: bonds (distance) C4'-P energy: -26.336 bonds (distance) P-C4' energy: -26.056 flat angles C4'-P-C4' energy: -29.143 flat angles P-C4'-P energy: -20.724 tors. eta vs tors. theta energy: -48.105 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -564.815237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.815237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.584396 (E_RNA) where: Base-Base interactions energy: -405.772 where: short stacking energy: -156.376 Base-Backbone interact. energy: -0.541 local terms energy: -159.271384 where: bonds (distance) C4'-P energy: -22.695 bonds (distance) P-C4' energy: -31.314 flat angles C4'-P-C4' energy: -31.890 flat angles P-C4'-P energy: -25.305 tors. eta vs tors. theta energy: -48.067 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: 3 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -559.091971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.091971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.251248 (E_RNA) where: Base-Base interactions energy: -417.798 where: short stacking energy: -154.805 Base-Backbone interact. energy: -0.001 local terms energy: -141.452675 where: bonds (distance) C4'-P energy: -15.244 bonds (distance) P-C4' energy: -24.839 flat angles C4'-P-C4' energy: -29.842 flat angles P-C4'-P energy: -22.991 tors. eta vs tors. theta energy: -48.536 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: 8 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -609.751387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.751387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.975163 (E_RNA) where: Base-Base interactions energy: -451.357 where: short stacking energy: -177.056 Base-Backbone interact. energy: 1.028 local terms energy: -159.645779 where: bonds (distance) C4'-P energy: -31.041 bonds (distance) P-C4' energy: -24.568 flat angles C4'-P-C4' energy: -33.575 flat angles P-C4'-P energy: -21.089 tors. eta vs tors. theta energy: -49.373 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -608.924568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.924568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.943801 (E_RNA) where: Base-Base interactions energy: -446.891 where: short stacking energy: -175.388 Base-Backbone interact. energy: -0.002 local terms energy: -162.050660 where: bonds (distance) C4'-P energy: -27.406 bonds (distance) P-C4' energy: -25.722 flat angles C4'-P-C4' energy: -33.427 flat angles P-C4'-P energy: -26.508 tors. eta vs tors. theta energy: -48.988 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -597.822317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.822317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.450271 (E_RNA) where: Base-Base interactions energy: -442.162 where: short stacking energy: -173.062 Base-Backbone interact. energy: -0.021 local terms energy: -156.272917 where: bonds (distance) C4'-P energy: -22.921 bonds (distance) P-C4' energy: -25.363 flat angles C4'-P-C4' energy: -33.752 flat angles P-C4'-P energy: -24.365 tors. eta vs tors. theta energy: -49.872 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -594.584893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.584893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.875046 (E_RNA) where: Base-Base interactions energy: -426.834 where: short stacking energy: -160.440 Base-Backbone interact. energy: -0.787 local terms energy: -167.254306 where: bonds (distance) C4'-P energy: -30.715 bonds (distance) P-C4' energy: -31.760 flat angles C4'-P-C4' energy: -32.689 flat angles P-C4'-P energy: -22.179 tors. eta vs tors. theta energy: -49.913 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: 5 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -584.857483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.857483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.202880 (E_RNA) where: Base-Base interactions energy: -426.960 where: short stacking energy: -161.525 Base-Backbone interact. energy: -0.003 local terms energy: -158.239207 where: bonds (distance) C4'-P energy: -24.217 bonds (distance) P-C4' energy: -23.983 flat angles C4'-P-C4' energy: -33.939 flat angles P-C4'-P energy: -24.915 tors. eta vs tors. theta energy: -51.185 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -565.304617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.304617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.794620 (E_RNA) where: Base-Base interactions energy: -416.573 where: short stacking energy: -155.220 Base-Backbone interact. energy: -0.042 local terms energy: -149.597686 where: bonds (distance) C4'-P energy: -28.324 bonds (distance) P-C4' energy: -23.338 flat angles C4'-P-C4' energy: -27.019 flat angles P-C4'-P energy: -23.492 tors. eta vs tors. theta energy: -47.425 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.418 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -571.900979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.900979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.018770 (E_RNA) where: Base-Base interactions energy: -419.003 where: short stacking energy: -154.662 Base-Backbone interact. energy: -0.042 local terms energy: -152.974410 where: bonds (distance) C4'-P energy: -23.738 bonds (distance) P-C4' energy: -25.791 flat angles C4'-P-C4' energy: -31.641 flat angles P-C4'-P energy: -22.614 tors. eta vs tors. theta energy: -49.190 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -568.648923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.648923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.951175 (E_RNA) where: Base-Base interactions energy: -422.325 where: short stacking energy: -161.921 Base-Backbone interact. energy: -0.001 local terms energy: -146.625369 where: bonds (distance) C4'-P energy: -17.653 bonds (distance) P-C4' energy: -28.927 flat angles C4'-P-C4' energy: -30.905 flat angles P-C4'-P energy: -18.596 tors. eta vs tors. theta energy: -50.544 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -549.033494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.033494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.311523 (E_RNA) where: Base-Base interactions energy: -400.544 where: short stacking energy: -148.785 Base-Backbone interact. energy: -0.004 local terms energy: -148.764040 where: bonds (distance) C4'-P energy: -25.294 bonds (distance) P-C4' energy: -26.251 flat angles C4'-P-C4' energy: -24.228 flat angles P-C4'-P energy: -23.716 tors. eta vs tors. theta energy: -49.275 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -545.551645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.551645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.166602 (E_RNA) where: Base-Base interactions energy: -406.331 where: short stacking energy: -152.525 Base-Backbone interact. energy: -0.002 local terms energy: -139.833826 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -25.216 flat angles C4'-P-C4' energy: -21.775 flat angles P-C4'-P energy: -19.759 tors. eta vs tors. theta energy: -47.828 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -610.826627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.826627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.075490 (E_RNA) where: Base-Base interactions energy: -444.849 where: short stacking energy: -172.186 Base-Backbone interact. energy: 0.518 local terms energy: -166.744316 where: bonds (distance) C4'-P energy: -26.367 bonds (distance) P-C4' energy: -30.622 flat angles C4'-P-C4' energy: -30.582 flat angles P-C4'-P energy: -27.601 tors. eta vs tors. theta energy: -51.572 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -604.700626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.700626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.127466 (E_RNA) where: Base-Base interactions energy: -449.710 where: short stacking energy: -174.741 Base-Backbone interact. energy: -0.042 local terms energy: -155.659060 where: bonds (distance) C4'-P energy: -29.076 bonds (distance) P-C4' energy: -24.839 flat angles C4'-P-C4' energy: -28.342 flat angles P-C4'-P energy: -22.122 tors. eta vs tors. theta energy: -51.281 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.284 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -596.789240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.789240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.880036 (E_RNA) where: Base-Base interactions energy: -437.162 where: short stacking energy: -171.273 Base-Backbone interact. energy: -0.000 local terms energy: -159.717579 where: bonds (distance) C4'-P energy: -27.302 bonds (distance) P-C4' energy: -23.649 flat angles C4'-P-C4' energy: -33.582 flat angles P-C4'-P energy: -24.898 tors. eta vs tors. theta energy: -50.286 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -583.558649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.558649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.679695 (E_RNA) where: Base-Base interactions energy: -428.636 where: short stacking energy: -162.715 Base-Backbone interact. energy: -0.002 local terms energy: -155.042191 where: bonds (distance) C4'-P energy: -23.685 bonds (distance) P-C4' energy: -26.078 flat angles C4'-P-C4' energy: -32.563 flat angles P-C4'-P energy: -20.934 tors. eta vs tors. theta energy: -51.782 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -581.465119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.465119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.806254 (E_RNA) where: Base-Base interactions energy: -431.957 where: short stacking energy: -167.598 Base-Backbone interact. energy: -0.003 local terms energy: -149.846476 where: bonds (distance) C4'-P energy: -24.264 bonds (distance) P-C4' energy: -30.870 flat angles C4'-P-C4' energy: -27.064 flat angles P-C4'-P energy: -18.680 tors. eta vs tors. theta energy: -48.969 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: 6 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -583.300580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.300580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.537999 (E_RNA) where: Base-Base interactions energy: -428.934 where: short stacking energy: -168.537 Base-Backbone interact. energy: -0.127 local terms energy: -154.477738 where: bonds (distance) C4'-P energy: -28.921 bonds (distance) P-C4' energy: -23.401 flat angles C4'-P-C4' energy: -31.407 flat angles P-C4'-P energy: -20.387 tors. eta vs tors. theta energy: -50.362 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -573.224589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.224589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.931955 (E_RNA) where: Base-Base interactions energy: -421.611 where: short stacking energy: -162.029 Base-Backbone interact. energy: -0.003 local terms energy: -152.318405 where: bonds (distance) C4'-P energy: -21.751 bonds (distance) P-C4' energy: -28.195 flat angles C4'-P-C4' energy: -27.861 flat angles P-C4'-P energy: -27.211 tors. eta vs tors. theta energy: -47.301 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -571.112747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.112747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.160337 (E_RNA) where: Base-Base interactions energy: -419.286 where: short stacking energy: -160.533 Base-Backbone interact. energy: -0.218 local terms energy: -151.656796 where: bonds (distance) C4'-P energy: -22.008 bonds (distance) P-C4' energy: -26.882 flat angles C4'-P-C4' energy: -31.258 flat angles P-C4'-P energy: -20.616 tors. eta vs tors. theta energy: -50.893 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: 9, replica: 10 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -558.240324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.240324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.851555 (E_RNA) where: Base-Base interactions energy: -414.252 where: short stacking energy: -160.408 Base-Backbone interact. energy: -0.005 local terms energy: -144.594514 where: bonds (distance) C4'-P energy: -26.482 bonds (distance) P-C4' energy: -23.572 flat angles C4'-P-C4' energy: -26.815 flat angles P-C4'-P energy: -18.378 tors. eta vs tors. theta energy: -49.347 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: 10, replica: 2 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -551.580666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.580666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.044918 (E_RNA) where: Base-Base interactions energy: -411.988 where: short stacking energy: -154.947 Base-Backbone interact. energy: -0.034 local terms energy: -140.022704 where: bonds (distance) C4'-P energy: -18.568 bonds (distance) P-C4' energy: -25.232 flat angles C4'-P-C4' energy: -27.394 flat angles P-C4'-P energy: -19.450 tors. eta vs tors. theta energy: -49.379 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: 1, replica: 1 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -605.147149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.147149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.393193 (E_RNA) where: Base-Base interactions energy: -444.172 where: short stacking energy: -170.413 Base-Backbone interact. energy: -0.003 local terms energy: -163.090135 where: bonds (distance) C4'-P energy: -26.726 bonds (distance) P-C4' energy: -29.202 flat angles C4'-P-C4' energy: -31.827 flat angles P-C4'-P energy: -23.413 tors. eta vs tors. theta energy: -51.922 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.872 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -606.528608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.528608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.858777 (E_RNA) where: Base-Base interactions energy: -437.315 where: short stacking energy: -174.334 Base-Backbone interact. energy: -0.001 local terms energy: -169.542031 where: bonds (distance) C4'-P energy: -30.586 bonds (distance) P-C4' energy: -32.041 flat angles C4'-P-C4' energy: -32.422 flat angles P-C4'-P energy: -24.371 tors. eta vs tors. theta energy: -50.122 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -604.493522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.493522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.550264 (E_RNA) where: Base-Base interactions energy: -442.850 where: short stacking energy: -169.804 Base-Backbone interact. energy: -0.010 local terms energy: -161.690772 where: bonds (distance) C4'-P energy: -24.047 bonds (distance) P-C4' energy: -26.301 flat angles C4'-P-C4' energy: -33.156 flat angles P-C4'-P energy: -27.337 tors. eta vs tors. theta energy: -50.849 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -592.500998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.500998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.784532 (E_RNA) where: Base-Base interactions energy: -434.398 where: short stacking energy: -167.973 Base-Backbone interact. energy: -0.246 local terms energy: -158.140678 where: bonds (distance) C4'-P energy: -25.631 bonds (distance) P-C4' energy: -28.131 flat angles C4'-P-C4' energy: -31.400 flat angles P-C4'-P energy: -22.616 tors. eta vs tors. theta energy: -50.363 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -578.141883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.141883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.685582 (E_RNA) where: Base-Base interactions energy: -429.167 where: short stacking energy: -171.189 Base-Backbone interact. energy: -0.294 local terms energy: -149.224209 where: bonds (distance) C4'-P energy: -19.631 bonds (distance) P-C4' energy: -26.680 flat angles C4'-P-C4' energy: -31.345 flat angles P-C4'-P energy: -21.041 tors. eta vs tors. theta energy: -50.528 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: 5 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -573.951580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.951580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.210529 (E_RNA) where: Base-Base interactions energy: -424.499 where: short stacking energy: -163.623 Base-Backbone interact. energy: -0.000 local terms energy: -149.711454 where: bonds (distance) C4'-P energy: -25.398 bonds (distance) P-C4' energy: -24.851 flat angles C4'-P-C4' energy: -30.514 flat angles P-C4'-P energy: -21.413 tors. eta vs tors. theta energy: -47.535 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: 3 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -573.563790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.563790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.749089 (E_RNA) where: Base-Base interactions energy: -428.805 where: short stacking energy: -160.431 Base-Backbone interact. energy: -0.014 local terms energy: -144.930483 where: bonds (distance) C4'-P energy: -18.025 bonds (distance) P-C4' energy: -25.263 flat angles C4'-P-C4' energy: -32.033 flat angles P-C4'-P energy: -21.906 tors. eta vs tors. theta energy: -47.703 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -561.107150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.107150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.526951 (E_RNA) where: Base-Base interactions energy: -416.895 where: short stacking energy: -157.320 Base-Backbone interact. energy: -0.158 local terms energy: -144.473976 where: bonds (distance) C4'-P energy: -20.457 bonds (distance) P-C4' energy: -31.224 flat angles C4'-P-C4' energy: -27.752 flat angles P-C4'-P energy: -17.611 tors. eta vs tors. theta energy: -47.430 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -555.510354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.510354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.842357 (E_RNA) where: Base-Base interactions energy: -413.667 where: short stacking energy: -161.014 Base-Backbone interact. energy: -0.042 local terms energy: -142.133436 where: bonds (distance) C4'-P energy: -24.900 bonds (distance) P-C4' energy: -24.405 flat angles C4'-P-C4' energy: -27.389 flat angles P-C4'-P energy: -19.828 tors. eta vs tors. theta energy: -45.611 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: 2 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -548.318974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.318974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.762326 (E_RNA) where: Base-Base interactions energy: -414.147 where: short stacking energy: -162.647 Base-Backbone interact. energy: -0.003 local terms energy: -134.611489 where: bonds (distance) C4'-P energy: -18.189 bonds (distance) P-C4' energy: -27.224 flat angles C4'-P-C4' energy: -24.763 flat angles P-C4'-P energy: -21.053 tors. eta vs tors. theta energy: -43.382 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: 1, replica: 1 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -608.386008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.386008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.487660 (E_RNA) where: Base-Base interactions energy: -445.993 where: short stacking energy: -171.330 Base-Backbone interact. energy: -0.044 local terms energy: -162.450460 where: bonds (distance) C4'-P energy: -24.470 bonds (distance) P-C4' energy: -27.317 flat angles C4'-P-C4' energy: -33.924 flat angles P-C4'-P energy: -26.109 tors. eta vs tors. theta energy: -50.631 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: 4 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -599.202761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.202761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.312675 (E_RNA) where: Base-Base interactions energy: -436.820 where: short stacking energy: -164.970 Base-Backbone interact. energy: -0.007 local terms energy: -162.486175 where: bonds (distance) C4'-P energy: -29.191 bonds (distance) P-C4' energy: -28.900 flat angles C4'-P-C4' energy: -30.334 flat angles P-C4'-P energy: -24.326 tors. eta vs tors. theta energy: -49.736 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -592.208249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.208249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.323347 (E_RNA) where: Base-Base interactions energy: -439.448 where: short stacking energy: -168.695 Base-Backbone interact. energy: -0.002 local terms energy: -152.873709 where: bonds (distance) C4'-P energy: -19.259 bonds (distance) P-C4' energy: -28.837 flat angles C4'-P-C4' energy: -32.261 flat angles P-C4'-P energy: -22.019 tors. eta vs tors. theta energy: -50.497 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -589.448922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.448922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.572328 (E_RNA) where: Base-Base interactions energy: -430.318 where: short stacking energy: -160.653 Base-Backbone interact. energy: -0.004 local terms energy: -159.251015 where: bonds (distance) C4'-P energy: -29.758 bonds (distance) P-C4' energy: -23.197 flat angles C4'-P-C4' energy: -31.720 flat angles P-C4'-P energy: -22.510 tors. eta vs tors. theta energy: -52.066 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: 7 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -585.345105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.345105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.547433 (E_RNA) where: Base-Base interactions energy: -429.002 where: short stacking energy: -162.598 Base-Backbone interact. energy: -0.000 local terms energy: -156.545163 where: bonds (distance) C4'-P energy: -30.552 bonds (distance) P-C4' energy: -22.977 flat angles C4'-P-C4' energy: -29.040 flat angles P-C4'-P energy: -25.170 tors. eta vs tors. theta energy: -48.806 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: 357 Temperature: 1.150000 Total energy: -568.920572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.920572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.074695 (E_RNA) where: Base-Base interactions energy: -423.048 where: short stacking energy: -163.273 Base-Backbone interact. energy: -0.000 local terms energy: -146.026261 where: bonds (distance) C4'-P energy: -20.347 bonds (distance) P-C4' energy: -23.065 flat angles C4'-P-C4' energy: -34.946 flat angles P-C4'-P energy: -22.150 tors. eta vs tors. theta energy: -45.518 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: 3 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -582.621739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.621739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.934198 (E_RNA) where: Base-Base interactions energy: -432.672 where: short stacking energy: -167.670 Base-Backbone interact. energy: -0.003 local terms energy: -150.259053 where: bonds (distance) C4'-P energy: -18.676 bonds (distance) P-C4' energy: -26.527 flat angles C4'-P-C4' energy: -32.907 flat angles P-C4'-P energy: -21.438 tors. eta vs tors. theta energy: -50.712 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -564.227216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.227216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.837125 (E_RNA) where: Base-Base interactions energy: -423.245 where: short stacking energy: -160.938 Base-Backbone interact. energy: -0.016 local terms energy: -141.576404 where: bonds (distance) C4'-P energy: -22.377 bonds (distance) P-C4' energy: -25.103 flat angles C4'-P-C4' energy: -24.994 flat angles P-C4'-P energy: -19.214 tors. eta vs tors. theta energy: -49.889 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -559.099748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.099748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.391487 (E_RNA) where: Base-Base interactions energy: -413.325 where: short stacking energy: -157.827 Base-Backbone interact. energy: -0.408 local terms energy: -145.664134 where: bonds (distance) C4'-P energy: -22.032 bonds (distance) P-C4' energy: -24.466 flat angles C4'-P-C4' energy: -29.934 flat angles P-C4'-P energy: -19.335 tors. eta vs tors. theta energy: -49.897 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -537.852237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.852237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.236408 (E_RNA) where: Base-Base interactions energy: -414.155 where: short stacking energy: -156.137 Base-Backbone interact. energy: -0.003 local terms energy: -124.078509 where: bonds (distance) C4'-P energy: -14.627 bonds (distance) P-C4' energy: -20.273 flat angles C4'-P-C4' energy: -27.631 flat angles P-C4'-P energy: -14.819 tors. eta vs tors. theta energy: -46.728 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -605.132368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.132368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.228721 (E_RNA) where: Base-Base interactions energy: -443.654 where: short stacking energy: -170.574 Base-Backbone interact. energy: -0.000 local terms energy: -161.573778 where: bonds (distance) C4'-P energy: -30.123 bonds (distance) P-C4' energy: -26.219 flat angles C4'-P-C4' energy: -30.472 flat angles P-C4'-P energy: -26.830 tors. eta vs tors. theta energy: -47.929 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -603.028787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.028787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.386423 (E_RNA) where: Base-Base interactions energy: -442.646 where: short stacking energy: -170.547 Base-Backbone interact. energy: -0.006 local terms energy: -160.734593 where: bonds (distance) C4'-P energy: -26.837 bonds (distance) P-C4' energy: -32.141 flat angles C4'-P-C4' energy: -29.446 flat angles P-C4'-P energy: -21.767 tors. eta vs tors. theta energy: -50.544 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -588.751995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.751995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.063489 (E_RNA) where: Base-Base interactions energy: -436.797 where: short stacking energy: -168.961 Base-Backbone interact. energy: -0.251 local terms energy: -152.015860 where: bonds (distance) C4'-P energy: -26.526 bonds (distance) P-C4' energy: -29.723 flat angles C4'-P-C4' energy: -26.239 flat angles P-C4'-P energy: -20.596 tors. eta vs tors. theta energy: -48.932 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: 4, replica: 8 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -582.211234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.211234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.463184 (E_RNA) where: Base-Base interactions energy: -432.493 where: short stacking energy: -166.313 Base-Backbone interact. energy: -0.002 local terms energy: -149.967972 where: bonds (distance) C4'-P energy: -25.226 bonds (distance) P-C4' energy: -23.010 flat angles C4'-P-C4' energy: -32.275 flat angles P-C4'-P energy: -21.199 tors. eta vs tors. theta energy: -48.259 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: 5, replica: 7 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -582.694839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.694839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.958604 (E_RNA) where: Base-Base interactions energy: -430.862 where: short stacking energy: -165.038 Base-Backbone interact. energy: -0.002 local terms energy: -152.095202 where: bonds (distance) C4'-P energy: -25.581 bonds (distance) P-C4' energy: -23.267 flat angles C4'-P-C4' energy: -30.967 flat angles P-C4'-P energy: -22.517 tors. eta vs tors. theta energy: -49.763 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -566.056067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.056067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.097343 (E_RNA) where: Base-Base interactions energy: -423.016 where: short stacking energy: -158.213 Base-Backbone interact. energy: -0.123 local terms energy: -142.958383 where: bonds (distance) C4'-P energy: -21.979 bonds (distance) P-C4' energy: -24.581 flat angles C4'-P-C4' energy: -28.524 flat angles P-C4'-P energy: -19.321 tors. eta vs tors. theta energy: -48.553 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -563.862558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.862558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.159919 (E_RNA) where: Base-Base interactions energy: -417.677 where: short stacking energy: -159.247 Base-Backbone interact. energy: -0.041 local terms energy: -146.441583 where: bonds (distance) C4'-P energy: -22.416 bonds (distance) P-C4' energy: -23.912 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -23.145 tors. eta vs tors. theta energy: -46.865 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -562.725977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.725977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.906844 (E_RNA) where: Base-Base interactions energy: -418.929 where: short stacking energy: -163.100 Base-Backbone interact. energy: -0.042 local terms energy: -143.936452 where: bonds (distance) C4'-P energy: -17.359 bonds (distance) P-C4' energy: -28.285 flat angles C4'-P-C4' energy: -27.123 flat angles P-C4'-P energy: -19.973 tors. eta vs tors. theta energy: -51.197 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: 9 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -555.615213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.615213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.638397 (E_RNA) where: Base-Base interactions energy: -404.515 where: short stacking energy: -162.139 Base-Backbone interact. energy: -0.126 local terms energy: -153.490899 where: bonds (distance) C4'-P energy: -25.416 bonds (distance) P-C4' energy: -29.472 flat angles C4'-P-C4' energy: -30.626 flat angles P-C4'-P energy: -21.216 tors. eta vs tors. theta energy: -46.762 Dist. restrs. and SS energy: 1.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.494 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -540.389722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.389722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.598113 (E_RNA) where: Base-Base interactions energy: -407.419 where: short stacking energy: -152.916 Base-Backbone interact. energy: 0.592 local terms energy: -133.771310 where: bonds (distance) C4'-P energy: -16.443 bonds (distance) P-C4' energy: -21.274 flat angles C4'-P-C4' energy: -27.502 flat angles P-C4'-P energy: -20.574 tors. eta vs tors. theta energy: -47.978 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: 4 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -611.887384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.887384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.088596 (E_RNA) where: Base-Base interactions energy: -448.357 where: short stacking energy: -172.428 Base-Backbone interact. energy: -0.001 local terms energy: -163.730567 where: bonds (distance) C4'-P energy: -27.033 bonds (distance) P-C4' energy: -28.466 flat angles C4'-P-C4' energy: -33.079 flat angles P-C4'-P energy: -24.618 tors. eta vs tors. theta energy: -50.535 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -597.890816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.890816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.066858 (E_RNA) where: Base-Base interactions energy: -440.311 where: short stacking energy: -169.994 Base-Backbone interact. energy: -0.240 local terms energy: -157.516347 where: bonds (distance) C4'-P energy: -25.990 bonds (distance) P-C4' energy: -31.966 flat angles C4'-P-C4' energy: -33.374 flat angles P-C4'-P energy: -18.117 tors. eta vs tors. theta energy: -48.070 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: 1 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -608.772047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.772047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.890142 (E_RNA) where: Base-Base interactions energy: -439.645 where: short stacking energy: -169.339 Base-Backbone interact. energy: -0.003 local terms energy: -169.241828 where: bonds (distance) C4'-P energy: -31.269 bonds (distance) P-C4' energy: -29.928 flat angles C4'-P-C4' energy: -32.761 flat angles P-C4'-P energy: -22.496 tors. eta vs tors. theta energy: -52.789 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: 7 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -598.628155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.628155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.860417 (E_RNA) where: Base-Base interactions energy: -431.218 where: short stacking energy: -167.814 Base-Backbone interact. energy: -0.042 local terms energy: -167.599660 where: bonds (distance) C4'-P energy: -29.982 bonds (distance) P-C4' energy: -29.888 flat angles C4'-P-C4' energy: -32.964 flat angles P-C4'-P energy: -24.519 tors. eta vs tors. theta energy: -50.247 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: 8 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -576.656260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.656260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.064644 (E_RNA) where: Base-Base interactions energy: -435.259 where: short stacking energy: -169.562 Base-Backbone interact. energy: -0.003 local terms energy: -141.802734 where: bonds (distance) C4'-P energy: -25.859 bonds (distance) P-C4' energy: -24.031 flat angles C4'-P-C4' energy: -30.505 flat angles P-C4'-P energy: -11.735 tors. eta vs tors. theta energy: -49.673 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -581.495814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.495814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.016726 (E_RNA) where: Base-Base interactions energy: -434.651 where: short stacking energy: -163.723 Base-Backbone interact. energy: -0.004 local terms energy: -147.361202 where: bonds (distance) C4'-P energy: -26.219 bonds (distance) P-C4' energy: -26.124 flat angles C4'-P-C4' energy: -27.949 flat angles P-C4'-P energy: -17.451 tors. eta vs tors. theta energy: -49.618 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -569.303423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.303423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.665450 (E_RNA) where: Base-Base interactions energy: -419.370 where: short stacking energy: -161.742 Base-Backbone interact. energy: 0.131 local terms energy: -150.425943 where: bonds (distance) C4'-P energy: -20.654 bonds (distance) P-C4' energy: -28.223 flat angles C4'-P-C4' energy: -32.431 flat angles P-C4'-P energy: -17.117 tors. eta vs tors. theta energy: -52.001 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: 9 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -565.724618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.724618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.970349 (E_RNA) where: Base-Base interactions energy: -416.089 where: short stacking energy: -163.830 Base-Backbone interact. energy: -0.001 local terms energy: -149.880156 where: bonds (distance) C4'-P energy: -23.442 bonds (distance) P-C4' energy: -25.652 flat angles C4'-P-C4' energy: -29.545 flat angles P-C4'-P energy: -20.748 tors. eta vs tors. theta energy: -50.493 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: 9, replica: 3 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -566.087168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.087168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.493916 (E_RNA) where: Base-Base interactions energy: -423.424 where: short stacking energy: -166.560 Base-Backbone interact. energy: -0.009 local terms energy: -143.060831 where: bonds (distance) C4'-P energy: -21.775 bonds (distance) P-C4' energy: -17.949 flat angles C4'-P-C4' energy: -30.857 flat angles P-C4'-P energy: -22.627 tors. eta vs tors. theta energy: -49.853 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: 2 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -534.613092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.613092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.898121 (E_RNA) where: Base-Base interactions energy: -401.499 where: short stacking energy: -153.574 Base-Backbone interact. energy: -0.012 local terms energy: -133.387043 where: bonds (distance) C4'-P energy: -21.516 bonds (distance) P-C4' energy: -23.654 flat angles C4'-P-C4' energy: -27.945 flat angles P-C4'-P energy: -18.149 tors. eta vs tors. theta energy: -42.124 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -604.226437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.226437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.819139 (E_RNA) where: Base-Base interactions energy: -450.451 where: short stacking energy: -176.700 Base-Backbone interact. energy: -0.006 local terms energy: -154.362308 where: bonds (distance) C4'-P energy: -21.985 bonds (distance) P-C4' energy: -24.345 flat angles C4'-P-C4' energy: -32.258 flat angles P-C4'-P energy: -24.336 tors. eta vs tors. theta energy: -51.438 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -604.577788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.577788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.763753 (E_RNA) where: Base-Base interactions energy: -440.717 where: short stacking energy: -170.234 Base-Backbone interact. energy: -0.000 local terms energy: -164.046940 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -27.094 flat angles C4'-P-C4' energy: -33.870 flat angles P-C4'-P energy: -25.353 tors. eta vs tors. theta energy: -52.659 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -597.678738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.678738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.070719 (E_RNA) where: Base-Base interactions energy: -431.675 where: short stacking energy: -171.209 Base-Backbone interact. energy: -0.280 local terms energy: -166.116010 where: bonds (distance) C4'-P energy: -27.651 bonds (distance) P-C4' energy: -28.960 flat angles C4'-P-C4' energy: -31.274 flat angles P-C4'-P energy: -27.626 tors. eta vs tors. theta energy: -50.605 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -592.054347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.054347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.374234 (E_RNA) where: Base-Base interactions energy: -431.429 where: short stacking energy: -161.069 Base-Backbone interact. energy: -0.064 local terms energy: -160.881679 where: bonds (distance) C4'-P energy: -25.755 bonds (distance) P-C4' energy: -27.411 flat angles C4'-P-C4' energy: -33.665 flat angles P-C4'-P energy: -24.975 tors. eta vs tors. theta energy: -49.074 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: 5 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -576.348254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.348254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.685247 (E_RNA) where: Base-Base interactions energy: -422.892 where: short stacking energy: -158.955 Base-Backbone interact. energy: -0.577 local terms energy: -153.216919 where: bonds (distance) C4'-P energy: -28.731 bonds (distance) P-C4' energy: -19.013 flat angles C4'-P-C4' energy: -32.374 flat angles P-C4'-P energy: -22.262 tors. eta vs tors. theta energy: -50.837 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -573.764680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.764680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.864085 (E_RNA) where: Base-Base interactions energy: -428.227 where: short stacking energy: -160.508 Base-Backbone interact. energy: -0.006 local terms energy: -145.631561 where: bonds (distance) C4'-P energy: -24.663 bonds (distance) P-C4' energy: -20.804 flat angles C4'-P-C4' energy: -27.798 flat angles P-C4'-P energy: -23.381 tors. eta vs tors. theta energy: -48.985 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -559.093127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.093127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.432374 (E_RNA) where: Base-Base interactions energy: -406.432 where: short stacking energy: -151.369 Base-Backbone interact. energy: -0.002 local terms energy: -152.998256 where: bonds (distance) C4'-P energy: -23.946 bonds (distance) P-C4' energy: -22.980 flat angles C4'-P-C4' energy: -31.471 flat angles P-C4'-P energy: -24.125 tors. eta vs tors. theta energy: -50.476 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -564.745373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.745373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.058433 (E_RNA) where: Base-Base interactions energy: -416.560 where: short stacking energy: -162.470 Base-Backbone interact. energy: -0.002 local terms energy: -148.495896 where: bonds (distance) C4'-P energy: -21.278 bonds (distance) P-C4' energy: -22.908 flat angles C4'-P-C4' energy: -32.829 flat angles P-C4'-P energy: -22.702 tors. eta vs tors. theta energy: -48.778 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -563.553218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.553218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.808536 (E_RNA) where: Base-Base interactions energy: -421.822 where: short stacking energy: -156.384 Base-Backbone interact. energy: -0.000 local terms energy: -141.986557 where: bonds (distance) C4'-P energy: -25.080 bonds (distance) P-C4' energy: -24.591 flat angles C4'-P-C4' energy: -28.260 flat angles P-C4'-P energy: -16.225 tors. eta vs tors. theta energy: -47.830 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -555.794496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.794496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.421433 (E_RNA) where: Base-Base interactions energy: -421.288 where: short stacking energy: -162.655 Base-Backbone interact. energy: -0.016 local terms energy: -135.116989 where: bonds (distance) C4'-P energy: -22.900 bonds (distance) P-C4' energy: -17.305 flat angles C4'-P-C4' energy: -26.535 flat angles P-C4'-P energy: -20.539 tors. eta vs tors. theta energy: -47.839 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -602.697704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.697704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.928436 (E_RNA) where: Base-Base interactions energy: -435.647 where: short stacking energy: -170.322 Base-Backbone interact. energy: -0.001 local terms energy: -167.280293 where: bonds (distance) C4'-P energy: -32.072 bonds (distance) P-C4' energy: -29.441 flat angles C4'-P-C4' energy: -33.619 flat angles P-C4'-P energy: -21.542 tors. eta vs tors. theta energy: -50.607 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -605.604891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.604891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.933367 (E_RNA) where: Base-Base interactions energy: -442.487 where: short stacking energy: -169.277 Base-Backbone interact. energy: 0.428 local terms energy: -163.874705 where: bonds (distance) C4'-P energy: -30.885 bonds (distance) P-C4' energy: -31.516 flat angles C4'-P-C4' energy: -27.058 flat angles P-C4'-P energy: -25.099 tors. eta vs tors. theta energy: -49.317 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -598.599630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.599630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.111528 (E_RNA) where: Base-Base interactions energy: -436.324 where: short stacking energy: -170.047 Base-Backbone interact. energy: -0.001 local terms energy: -162.787104 where: bonds (distance) C4'-P energy: -28.699 bonds (distance) P-C4' energy: -25.431 flat angles C4'-P-C4' energy: -33.902 flat angles P-C4'-P energy: -22.541 tors. eta vs tors. theta energy: -52.214 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -577.810541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.810541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.064292 (E_RNA) where: Base-Base interactions energy: -427.053 where: short stacking energy: -159.794 Base-Backbone interact. energy: -0.003 local terms energy: -151.008672 where: bonds (distance) C4'-P energy: -22.016 bonds (distance) P-C4' energy: -29.827 flat angles C4'-P-C4' energy: -30.178 flat angles P-C4'-P energy: -21.309 tors. eta vs tors. theta energy: -47.678 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -588.002060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.002060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.384624 (E_RNA) where: Base-Base interactions energy: -428.487 where: short stacking energy: -167.347 Base-Backbone interact. energy: -0.004 local terms energy: -160.795899 where: bonds (distance) C4'-P energy: -28.743 bonds (distance) P-C4' energy: -29.054 flat angles C4'-P-C4' energy: -30.156 flat angles P-C4'-P energy: -20.711 tors. eta vs tors. theta energy: -52.132 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.902 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -583.800135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.800135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.401422 (E_RNA) where: Base-Base interactions energy: -426.820 where: short stacking energy: -163.017 Base-Backbone interact. energy: -0.006 local terms energy: -157.574954 where: bonds (distance) C4'-P energy: -21.280 bonds (distance) P-C4' energy: -28.852 flat angles C4'-P-C4' energy: -34.301 flat angles P-C4'-P energy: -23.747 tors. eta vs tors. theta energy: -49.395 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -563.461333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.461333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.580500 (E_RNA) where: Base-Base interactions energy: -415.083 where: short stacking energy: -158.379 Base-Backbone interact. energy: 1.472 local terms energy: -149.969248 where: bonds (distance) C4'-P energy: -20.449 bonds (distance) P-C4' energy: -28.209 flat angles C4'-P-C4' energy: -32.273 flat angles P-C4'-P energy: -17.726 tors. eta vs tors. theta energy: -51.313 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -554.239983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.239983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.656631 (E_RNA) where: Base-Base interactions energy: -418.944 where: short stacking energy: -169.413 Base-Backbone interact. energy: -0.001 local terms energy: -135.712291 where: bonds (distance) C4'-P energy: -23.105 bonds (distance) P-C4' energy: -16.681 flat angles C4'-P-C4' energy: -27.141 flat angles P-C4'-P energy: -19.802 tors. eta vs tors. theta energy: -48.983 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -556.653997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.653997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.129883 (E_RNA) where: Base-Base interactions energy: -412.152 where: short stacking energy: -158.797 Base-Backbone interact. energy: -0.001 local terms energy: -144.976769 where: bonds (distance) C4'-P energy: -16.629 bonds (distance) P-C4' energy: -29.608 flat angles C4'-P-C4' energy: -30.783 flat angles P-C4'-P energy: -21.157 tors. eta vs tors. theta energy: -46.799 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: 2 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -556.632344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.632344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.202491 (E_RNA) where: Base-Base interactions energy: -418.272 where: short stacking energy: -164.019 Base-Backbone interact. energy: -0.004 local terms energy: -138.926829 where: bonds (distance) C4'-P energy: -12.127 bonds (distance) P-C4' energy: -29.137 flat angles C4'-P-C4' energy: -28.001 flat angles P-C4'-P energy: -22.168 tors. eta vs tors. theta energy: -47.494 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: 6 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -602.606687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.606687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.668082 (E_RNA) where: Base-Base interactions energy: -450.965 where: short stacking energy: -175.928 Base-Backbone interact. energy: -0.001 local terms energy: -151.702085 where: bonds (distance) C4'-P energy: -27.292 bonds (distance) P-C4' energy: -24.928 flat angles C4'-P-C4' energy: -28.687 flat angles P-C4'-P energy: -22.358 tors. eta vs tors. theta energy: -48.438 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: 4 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -600.249837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.249837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.332906 (E_RNA) where: Base-Base interactions energy: -438.392 where: short stacking energy: -172.700 Base-Backbone interact. energy: -0.167 local terms energy: -161.774058 where: bonds (distance) C4'-P energy: -28.197 bonds (distance) P-C4' energy: -25.746 flat angles C4'-P-C4' energy: -32.034 flat angles P-C4'-P energy: -27.263 tors. eta vs tors. theta energy: -48.534 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: 7 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -597.050689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.050689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.096523 (E_RNA) where: Base-Base interactions energy: -431.324 where: short stacking energy: -164.678 Base-Backbone interact. energy: -0.009 local terms energy: -165.763465 where: bonds (distance) C4'-P energy: -31.286 bonds (distance) P-C4' energy: -27.387 flat angles C4'-P-C4' energy: -33.166 flat angles P-C4'-P energy: -20.750 tors. eta vs tors. theta energy: -53.174 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -585.082517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.082517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.174862 (E_RNA) where: Base-Base interactions energy: -433.892 where: short stacking energy: -168.460 Base-Backbone interact. energy: -0.050 local terms energy: -151.232407 where: bonds (distance) C4'-P energy: -24.305 bonds (distance) P-C4' energy: -28.008 flat angles C4'-P-C4' energy: -27.943 flat angles P-C4'-P energy: -22.520 tors. eta vs tors. theta energy: -48.458 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -595.968375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.968375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.127285 (E_RNA) where: Base-Base interactions energy: -437.222 where: short stacking energy: -169.515 Base-Backbone interact. energy: -0.000 local terms energy: -158.904670 where: bonds (distance) C4'-P energy: -28.322 bonds (distance) P-C4' energy: -28.595 flat angles C4'-P-C4' energy: -31.409 flat angles P-C4'-P energy: -20.687 tors. eta vs tors. theta energy: -49.892 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -570.942714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.942714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.125791 (E_RNA) where: Base-Base interactions energy: -427.368 where: short stacking energy: -165.913 Base-Backbone interact. energy: 0.420 local terms energy: -144.177239 where: bonds (distance) C4'-P energy: -29.374 bonds (distance) P-C4' energy: -15.710 flat angles C4'-P-C4' energy: -31.747 flat angles P-C4'-P energy: -19.306 tors. eta vs tors. theta energy: -48.040 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -578.321813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.321813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.764566 (E_RNA) where: Base-Base interactions energy: -422.507 where: short stacking energy: -162.214 Base-Backbone interact. energy: -0.044 local terms energy: -156.213239 where: bonds (distance) C4'-P energy: -30.595 bonds (distance) P-C4' energy: -21.686 flat angles C4'-P-C4' energy: -32.247 flat angles P-C4'-P energy: -23.199 tors. eta vs tors. theta energy: -48.485 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: 8, replica: 3 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -557.705248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.705248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.866186 (E_RNA) where: Base-Base interactions energy: -425.456 where: short stacking energy: -158.338 Base-Backbone interact. energy: -0.046 local terms energy: -132.364243 where: bonds (distance) C4'-P energy: -25.630 bonds (distance) P-C4' energy: -17.661 flat angles C4'-P-C4' energy: -23.556 flat angles P-C4'-P energy: -17.972 tors. eta vs tors. theta energy: -47.546 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -552.588459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.588459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.821650 (E_RNA) where: Base-Base interactions energy: -408.448 where: short stacking energy: -150.914 Base-Backbone interact. energy: -0.004 local terms energy: -144.368865 where: bonds (distance) C4'-P energy: -26.091 bonds (distance) P-C4' energy: -27.940 flat angles C4'-P-C4' energy: -25.731 flat angles P-C4'-P energy: -16.298 tors. eta vs tors. theta energy: -48.308 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: 362 Temperature: 1.350000 Total energy: -557.693138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.693138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.061259 (E_RNA) where: Base-Base interactions energy: -415.675 where: short stacking energy: -158.283 Base-Backbone interact. energy: -0.001 local terms energy: -142.384662 where: bonds (distance) C4'-P energy: -20.628 bonds (distance) P-C4' energy: -21.989 flat angles C4'-P-C4' energy: -29.759 flat angles P-C4'-P energy: -21.262 tors. eta vs tors. theta energy: -48.746 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: 6 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -613.071977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.071977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.196212 (E_RNA) where: Base-Base interactions energy: -443.040 where: short stacking energy: -171.264 Base-Backbone interact. energy: -0.001 local terms energy: -170.155921 where: bonds (distance) C4'-P energy: -29.915 bonds (distance) P-C4' energy: -31.344 flat angles C4'-P-C4' energy: -31.033 flat angles P-C4'-P energy: -25.832 tors. eta vs tors. theta energy: -52.032 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: 4 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -594.424038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.424038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.579791 (E_RNA) where: Base-Base interactions energy: -438.676 where: short stacking energy: -167.159 Base-Backbone interact. energy: -0.001 local terms energy: -155.903136 where: bonds (distance) C4'-P energy: -22.540 bonds (distance) P-C4' energy: -26.872 flat angles C4'-P-C4' energy: -32.871 flat angles P-C4'-P energy: -24.706 tors. eta vs tors. theta energy: -48.913 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -596.230934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.230934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.521330 (E_RNA) where: Base-Base interactions energy: -435.687 where: short stacking energy: -171.768 Base-Backbone interact. energy: -0.001 local terms energy: -160.833640 where: bonds (distance) C4'-P energy: -23.138 bonds (distance) P-C4' energy: -29.999 flat angles C4'-P-C4' energy: -30.518 flat angles P-C4'-P energy: -25.891 tors. eta vs tors. theta energy: -51.287 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -599.163603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.163603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.674525 (E_RNA) where: Base-Base interactions energy: -438.409 where: short stacking energy: -172.594 Base-Backbone interact. energy: -0.002 local terms energy: -161.263206 where: bonds (distance) C4'-P energy: -27.589 bonds (distance) P-C4' energy: -24.111 flat angles C4'-P-C4' energy: -33.513 flat angles P-C4'-P energy: -24.399 tors. eta vs tors. theta energy: -51.652 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -586.964583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.964583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.428697 (E_RNA) where: Base-Base interactions energy: -420.017 where: short stacking energy: -165.585 Base-Backbone interact. energy: -0.285 local terms energy: -167.126736 where: bonds (distance) C4'-P energy: -28.760 bonds (distance) P-C4' energy: -29.220 flat angles C4'-P-C4' energy: -33.873 flat angles P-C4'-P energy: -24.650 tors. eta vs tors. theta energy: -50.624 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -575.468299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.468299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.720178 (E_RNA) where: Base-Base interactions energy: -429.479 where: short stacking energy: -166.194 Base-Backbone interact. energy: -0.002 local terms energy: -146.239715 where: bonds (distance) C4'-P energy: -29.439 bonds (distance) P-C4' energy: -18.248 flat angles C4'-P-C4' energy: -27.169 flat angles P-C4'-P energy: -21.296 tors. eta vs tors. theta energy: -50.088 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -574.755873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.755873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.214196 (E_RNA) where: Base-Base interactions energy: -423.756 where: short stacking energy: -163.045 Base-Backbone interact. energy: -0.003 local terms energy: -152.214973 where: bonds (distance) C4'-P energy: -21.227 bonds (distance) P-C4' energy: -27.670 flat angles C4'-P-C4' energy: -28.708 flat angles P-C4'-P energy: -26.914 tors. eta vs tors. theta energy: -47.696 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.760 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -544.756478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.756478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.166146 (E_RNA) where: Base-Base interactions energy: -403.302 where: short stacking energy: -159.675 Base-Backbone interact. energy: 0.201 local terms energy: -142.065032 where: bonds (distance) C4'-P energy: -24.997 bonds (distance) P-C4' energy: -22.592 flat angles C4'-P-C4' energy: -23.635 flat angles P-C4'-P energy: -24.002 tors. eta vs tors. theta energy: -46.838 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -548.529230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.529230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.776269 (E_RNA) where: Base-Base interactions energy: -408.451 where: short stacking energy: -155.489 Base-Backbone interact. energy: -0.239 local terms energy: -140.085923 where: bonds (distance) C4'-P energy: -19.588 bonds (distance) P-C4' energy: -28.214 flat angles C4'-P-C4' energy: -25.345 flat angles P-C4'-P energy: -19.564 tors. eta vs tors. theta energy: -47.375 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -548.814612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.814612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.074181 (E_RNA) where: Base-Base interactions energy: -414.535 where: short stacking energy: -156.567 Base-Backbone interact. energy: -0.077 local terms energy: -134.462287 where: bonds (distance) C4'-P energy: -14.274 bonds (distance) P-C4' energy: -20.307 flat angles C4'-P-C4' energy: -30.040 flat angles P-C4'-P energy: -21.773 tors. eta vs tors. theta energy: -48.069 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -598.352361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.352361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.459515 (E_RNA) where: Base-Base interactions energy: -438.897 where: short stacking energy: -165.998 Base-Backbone interact. energy: -0.618 local terms energy: -158.945007 where: bonds (distance) C4'-P energy: -22.130 bonds (distance) P-C4' energy: -27.630 flat angles C4'-P-C4' energy: -34.222 flat angles P-C4'-P energy: -25.133 tors. eta vs tors. theta energy: -49.830 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: 6 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -599.148485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.148485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.582304 (E_RNA) where: Base-Base interactions energy: -438.762 where: short stacking energy: -167.796 Base-Backbone interact. energy: -0.004 local terms energy: -160.815786 where: bonds (distance) C4'-P energy: -26.532 bonds (distance) P-C4' energy: -28.096 flat angles C4'-P-C4' energy: -32.054 flat angles P-C4'-P energy: -22.805 tors. eta vs tors. theta energy: -51.328 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -601.642785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.642785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.730660 (E_RNA) where: Base-Base interactions energy: -438.850 where: short stacking energy: -163.069 Base-Backbone interact. energy: -0.000 local terms energy: -162.880485 where: bonds (distance) C4'-P energy: -27.647 bonds (distance) P-C4' energy: -28.496 flat angles C4'-P-C4' energy: -35.037 flat angles P-C4'-P energy: -23.609 tors. eta vs tors. theta energy: -48.092 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -594.563683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.563683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.029726 (E_RNA) where: Base-Base interactions energy: -442.276 where: short stacking energy: -175.561 Base-Backbone interact. energy: -0.212 local terms energy: -152.541157 where: bonds (distance) C4'-P energy: -22.954 bonds (distance) P-C4' energy: -26.123 flat angles C4'-P-C4' energy: -31.277 flat angles P-C4'-P energy: -23.087 tors. eta vs tors. theta energy: -49.100 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -574.935815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.935815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.241119 (E_RNA) where: Base-Base interactions energy: -421.423 where: short stacking energy: -161.492 Base-Backbone interact. energy: -0.000 local terms energy: -153.817742 where: bonds (distance) C4'-P energy: -24.194 bonds (distance) P-C4' energy: -28.387 flat angles C4'-P-C4' energy: -30.769 flat angles P-C4'-P energy: -21.305 tors. eta vs tors. theta energy: -49.162 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: 10 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -583.151321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.151321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.348341 (E_RNA) where: Base-Base interactions energy: -427.773 where: short stacking energy: -164.523 Base-Backbone interact. energy: -0.002 local terms energy: -155.573155 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -30.981 flat angles C4'-P-C4' energy: -30.836 flat angles P-C4'-P energy: -18.972 tors. eta vs tors. theta energy: -48.487 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -568.264192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.264192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.347800 (E_RNA) where: Base-Base interactions energy: -423.516 where: short stacking energy: -159.225 Base-Backbone interact. energy: 0.074 local terms energy: -144.905966 where: bonds (distance) C4'-P energy: -17.502 bonds (distance) P-C4' energy: -25.891 flat angles C4'-P-C4' energy: -31.077 flat angles P-C4'-P energy: -22.678 tors. eta vs tors. theta energy: -47.758 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: 8, replica: 1 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -568.642136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.642136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.917895 (E_RNA) where: Base-Base interactions energy: -424.506 where: short stacking energy: -161.993 Base-Backbone interact. energy: -0.000 local terms energy: -144.411299 where: bonds (distance) C4'-P energy: -27.278 bonds (distance) P-C4' energy: -17.644 flat angles C4'-P-C4' energy: -30.740 flat angles P-C4'-P energy: -18.529 tors. eta vs tors. theta energy: -50.220 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -565.094913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.094913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.711427 (E_RNA) where: Base-Base interactions energy: -419.620 where: short stacking energy: -159.444 Base-Backbone interact. energy: -0.000 local terms energy: -146.090725 where: bonds (distance) C4'-P energy: -25.966 bonds (distance) P-C4' energy: -27.179 flat angles C4'-P-C4' energy: -27.054 flat angles P-C4'-P energy: -18.279 tors. eta vs tors. theta energy: -47.613 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -547.188423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.188423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.004256 (E_RNA) where: Base-Base interactions energy: -419.412 where: short stacking energy: -160.291 Base-Backbone interact. energy: -0.003 local terms energy: -128.588792 where: bonds (distance) C4'-P energy: -14.895 bonds (distance) P-C4' energy: -17.485 flat angles C4'-P-C4' energy: -29.090 flat angles P-C4'-P energy: -17.101 tors. eta vs tors. theta energy: -50.017 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -605.960821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.960821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.103117 (E_RNA) where: Base-Base interactions energy: -451.249 where: short stacking energy: -171.405 Base-Backbone interact. energy: -0.001 local terms energy: -154.853114 where: bonds (distance) C4'-P energy: -25.570 bonds (distance) P-C4' energy: -22.807 flat angles C4'-P-C4' energy: -33.333 flat angles P-C4'-P energy: -23.380 tors. eta vs tors. theta energy: -49.763 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -602.613453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.613453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.698653 (E_RNA) where: Base-Base interactions energy: -443.637 where: short stacking energy: -168.585 Base-Backbone interact. energy: -0.001 local terms energy: -159.060866 where: bonds (distance) C4'-P energy: -22.141 bonds (distance) P-C4' energy: -31.105 flat angles C4'-P-C4' energy: -30.664 flat angles P-C4'-P energy: -24.267 tors. eta vs tors. theta energy: -50.884 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -601.425924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.425924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.662025 (E_RNA) where: Base-Base interactions energy: -438.358 where: short stacking energy: -171.460 Base-Backbone interact. energy: -0.122 local terms energy: -163.181648 where: bonds (distance) C4'-P energy: -24.635 bonds (distance) P-C4' energy: -26.096 flat angles C4'-P-C4' energy: -33.121 flat angles P-C4'-P energy: -27.068 tors. eta vs tors. theta energy: -52.261 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -594.649019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.649019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.038541 (E_RNA) where: Base-Base interactions energy: -437.409 where: short stacking energy: -171.148 Base-Backbone interact. energy: -0.043 local terms energy: -157.586321 where: bonds (distance) C4'-P energy: -31.039 bonds (distance) P-C4' energy: -26.664 flat angles C4'-P-C4' energy: -29.608 flat angles P-C4'-P energy: -22.700 tors. eta vs tors. theta energy: -47.575 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -577.930816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.930816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.193223 (E_RNA) where: Base-Base interactions energy: -434.357 where: short stacking energy: -170.454 Base-Backbone interact. energy: -0.002 local terms energy: -143.834455 where: bonds (distance) C4'-P energy: -23.689 bonds (distance) P-C4' energy: -22.539 flat angles C4'-P-C4' energy: -27.017 flat angles P-C4'-P energy: -21.131 tors. eta vs tors. theta energy: -49.457 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -565.947149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.947149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.515071 (E_RNA) where: Base-Base interactions energy: -420.777 where: short stacking energy: -159.715 Base-Backbone interact. energy: -0.002 local terms energy: -145.736214 where: bonds (distance) C4'-P energy: -21.458 bonds (distance) P-C4' energy: -26.969 flat angles C4'-P-C4' energy: -30.763 flat angles P-C4'-P energy: -20.050 tors. eta vs tors. theta energy: -46.497 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -578.614196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.614196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.856461 (E_RNA) where: Base-Base interactions energy: -425.332 where: short stacking energy: -164.639 Base-Backbone interact. energy: -0.000 local terms energy: -153.524072 where: bonds (distance) C4'-P energy: -20.257 bonds (distance) P-C4' energy: -27.800 flat angles C4'-P-C4' energy: -31.762 flat angles P-C4'-P energy: -22.974 tors. eta vs tors. theta energy: -50.731 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: 1 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -558.641269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.641269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.889351 (E_RNA) where: Base-Base interactions energy: -414.698 where: short stacking energy: -153.891 Base-Backbone interact. energy: -0.280 local terms energy: -143.911558 where: bonds (distance) C4'-P energy: -18.510 bonds (distance) P-C4' energy: -20.217 flat angles C4'-P-C4' energy: -30.223 flat angles P-C4'-P energy: -25.569 tors. eta vs tors. theta energy: -49.392 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: 9 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -559.081639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.081639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.273201 (E_RNA) where: Base-Base interactions energy: -424.848 where: short stacking energy: -166.752 Base-Backbone interact. energy: -0.002 local terms energy: -134.422690 where: bonds (distance) C4'-P energy: -19.042 bonds (distance) P-C4' energy: -24.455 flat angles C4'-P-C4' energy: -24.253 flat angles P-C4'-P energy: -18.461 tors. eta vs tors. theta energy: -48.212 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -537.582473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.582473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.983546 (E_RNA) where: Base-Base interactions energy: -407.512 where: short stacking energy: -150.195 Base-Backbone interact. energy: -0.051 local terms energy: -130.420273 where: bonds (distance) C4'-P energy: -18.638 bonds (distance) P-C4' energy: -19.353 flat angles C4'-P-C4' energy: -28.452 flat angles P-C4'-P energy: -20.677 tors. eta vs tors. theta energy: -43.301 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: 6 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -611.483876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.483876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.722319 (E_RNA) where: Base-Base interactions energy: -437.737 where: short stacking energy: -170.001 Base-Backbone interact. energy: -0.049 local terms energy: -173.936432 where: bonds (distance) C4'-P energy: -31.824 bonds (distance) P-C4' energy: -30.636 flat angles C4'-P-C4' energy: -34.379 flat angles P-C4'-P energy: -26.443 tors. eta vs tors. theta energy: -50.653 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -595.420712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.420712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.638408 (E_RNA) where: Base-Base interactions energy: -433.557 where: short stacking energy: -163.370 Base-Backbone interact. energy: -0.004 local terms energy: -162.077232 where: bonds (distance) C4'-P energy: -28.640 bonds (distance) P-C4' energy: -29.665 flat angles C4'-P-C4' energy: -32.769 flat angles P-C4'-P energy: -23.653 tors. eta vs tors. theta energy: -47.350 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: 3, replica: 8 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -601.987378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.987378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.538953 (E_RNA) where: Base-Base interactions energy: -442.298 where: short stacking energy: -173.105 Base-Backbone interact. energy: -0.001 local terms energy: -160.240234 where: bonds (distance) C4'-P energy: -25.951 bonds (distance) P-C4' energy: -25.744 flat angles C4'-P-C4' energy: -31.200 flat angles P-C4'-P energy: -25.743 tors. eta vs tors. theta energy: -51.602 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: 4, replica: 7 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -592.093212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.093212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.253926 (E_RNA) where: Base-Base interactions energy: -443.193 where: short stacking energy: -169.606 Base-Backbone interact. energy: -0.042 local terms energy: -149.019376 where: bonds (distance) C4'-P energy: -26.835 bonds (distance) P-C4' energy: -25.380 flat angles C4'-P-C4' energy: -30.553 flat angles P-C4'-P energy: -17.650 tors. eta vs tors. theta energy: -48.601 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -590.589468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.589468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.762879 (E_RNA) where: Base-Base interactions energy: -435.111 where: short stacking energy: -162.529 Base-Backbone interact. energy: -0.003 local terms energy: -155.648881 where: bonds (distance) C4'-P energy: -26.331 bonds (distance) P-C4' energy: -28.342 flat angles C4'-P-C4' energy: -27.983 flat angles P-C4'-P energy: -23.067 tors. eta vs tors. theta energy: -49.926 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: 5 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -566.631959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.631959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.937884 (E_RNA) where: Base-Base interactions energy: -429.014 where: short stacking energy: -167.858 Base-Backbone interact. energy: -0.006 local terms energy: -137.917989 where: bonds (distance) C4'-P energy: -17.035 bonds (distance) P-C4' energy: -18.576 flat angles C4'-P-C4' energy: -29.662 flat angles P-C4'-P energy: -21.757 tors. eta vs tors. theta energy: -50.888 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -576.189426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.189426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.601807 (E_RNA) where: Base-Base interactions energy: -418.661 where: short stacking energy: -160.383 Base-Backbone interact. energy: -0.000 local terms energy: -157.940404 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -25.735 flat angles C4'-P-C4' energy: -31.344 flat angles P-C4'-P energy: -23.636 tors. eta vs tors. theta energy: -50.898 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -575.397332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.397332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.603518 (E_RNA) where: Base-Base interactions energy: -426.938 where: short stacking energy: -166.657 Base-Backbone interact. energy: -0.011 local terms energy: -148.654846 where: bonds (distance) C4'-P energy: -18.417 bonds (distance) P-C4' energy: -24.275 flat angles C4'-P-C4' energy: -29.362 flat angles P-C4'-P energy: -25.660 tors. eta vs tors. theta energy: -50.940 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -558.880426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.880426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.122311 (E_RNA) where: Base-Base interactions energy: -416.603 where: short stacking energy: -162.420 Base-Backbone interact. energy: -0.001 local terms energy: -142.518661 where: bonds (distance) C4'-P energy: -23.362 bonds (distance) P-C4' energy: -15.785 flat angles C4'-P-C4' energy: -30.030 flat angles P-C4'-P energy: -23.670 tors. eta vs tors. theta energy: -49.672 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: 10, replica: 9 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -545.290022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.290022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.358204 (E_RNA) where: Base-Base interactions energy: -414.897 where: short stacking energy: -159.491 Base-Backbone interact. energy: -0.291 local terms energy: -130.170498 where: bonds (distance) C4'-P energy: -13.250 bonds (distance) P-C4' energy: -18.541 flat angles C4'-P-C4' energy: -27.424 flat angles P-C4'-P energy: -23.242 tors. eta vs tors. theta energy: -47.713 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -610.238080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.238080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.517928 (E_RNA) where: Base-Base interactions energy: -442.279 where: short stacking energy: -170.948 Base-Backbone interact. energy: -0.008 local terms energy: -168.231113 where: bonds (distance) C4'-P energy: -26.083 bonds (distance) P-C4' energy: -33.403 flat angles C4'-P-C4' energy: -34.337 flat angles P-C4'-P energy: -23.908 tors. eta vs tors. theta energy: -50.500 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: 8 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -607.161208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.161208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.372523 (E_RNA) where: Base-Base interactions energy: -445.257 where: short stacking energy: -170.044 Base-Backbone interact. energy: -0.000 local terms energy: -162.115809 where: bonds (distance) C4'-P energy: -29.273 bonds (distance) P-C4' energy: -25.188 flat angles C4'-P-C4' energy: -33.190 flat angles P-C4'-P energy: -22.601 tors. eta vs tors. theta energy: -51.864 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: 4 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -591.044978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.044978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.216362 (E_RNA) where: Base-Base interactions energy: -427.467 where: short stacking energy: -163.721 Base-Backbone interact. energy: -0.006 local terms energy: -163.743777 where: bonds (distance) C4'-P energy: -29.151 bonds (distance) P-C4' energy: -29.318 flat angles C4'-P-C4' energy: -31.231 flat angles P-C4'-P energy: -22.698 tors. eta vs tors. theta energy: -51.346 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -587.299052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.299052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.484550 (E_RNA) where: Base-Base interactions energy: -432.096 where: short stacking energy: -166.395 Base-Backbone interact. energy: -0.001 local terms energy: -155.387440 where: bonds (distance) C4'-P energy: -24.087 bonds (distance) P-C4' energy: -27.822 flat angles C4'-P-C4' energy: -30.856 flat angles P-C4'-P energy: -24.028 tors. eta vs tors. theta energy: -48.595 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -590.586324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.586324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.847682 (E_RNA) where: Base-Base interactions energy: -437.909 where: short stacking energy: -171.886 Base-Backbone interact. energy: -0.003 local terms energy: -152.935818 where: bonds (distance) C4'-P energy: -25.152 bonds (distance) P-C4' energy: -25.261 flat angles C4'-P-C4' energy: -29.335 flat angles P-C4'-P energy: -22.791 tors. eta vs tors. theta energy: -50.396 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -570.437196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.437196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.717538 (E_RNA) where: Base-Base interactions energy: -426.971 where: short stacking energy: -161.534 Base-Backbone interact. energy: -0.003 local terms energy: -143.743831 where: bonds (distance) C4'-P energy: -20.493 bonds (distance) P-C4' energy: -25.509 flat angles C4'-P-C4' energy: -30.301 flat angles P-C4'-P energy: -16.032 tors. eta vs tors. theta energy: -51.410 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -575.244532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.244532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.484288 (E_RNA) where: Base-Base interactions energy: -421.236 where: short stacking energy: -160.790 Base-Backbone interact. energy: -0.004 local terms energy: -154.244073 where: bonds (distance) C4'-P energy: -27.268 bonds (distance) P-C4' energy: -22.584 flat angles C4'-P-C4' energy: -33.131 flat angles P-C4'-P energy: -24.357 tors. eta vs tors. theta energy: -46.904 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: 10 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -568.619099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.619099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.991306 (E_RNA) where: Base-Base interactions energy: -428.952 where: short stacking energy: -162.611 Base-Backbone interact. energy: -0.125 local terms energy: -139.914761 where: bonds (distance) C4'-P energy: -24.865 bonds (distance) P-C4' energy: -15.149 flat angles C4'-P-C4' energy: -32.794 flat angles P-C4'-P energy: -19.576 tors. eta vs tors. theta energy: -47.531 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: 3 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -551.338061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.338061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.432950 (E_RNA) where: Base-Base interactions energy: -424.943 where: short stacking energy: -161.670 Base-Backbone interact. energy: -0.009 local terms energy: -126.481627 where: bonds (distance) C4'-P energy: -19.995 bonds (distance) P-C4' energy: -17.479 flat angles C4'-P-C4' energy: -25.271 flat angles P-C4'-P energy: -13.952 tors. eta vs tors. theta energy: -49.784 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: 10, replica: 9 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -546.401988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.401988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.835026 (E_RNA) where: Base-Base interactions energy: -410.679 where: short stacking energy: -156.840 Base-Backbone interact. energy: -0.001 local terms energy: -136.155847 where: bonds (distance) C4'-P energy: -21.988 bonds (distance) P-C4' energy: -23.442 flat angles C4'-P-C4' energy: -22.775 flat angles P-C4'-P energy: -19.220 tors. eta vs tors. theta energy: -48.732 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -614.646624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.646624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.142774 (E_RNA) where: Base-Base interactions energy: -446.271 where: short stacking energy: -171.195 Base-Backbone interact. energy: -0.041 local terms energy: -168.830145 where: bonds (distance) C4'-P energy: -27.101 bonds (distance) P-C4' energy: -28.840 flat angles C4'-P-C4' energy: -33.751 flat angles P-C4'-P energy: -29.238 tors. eta vs tors. theta energy: -49.900 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -604.945698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.945698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.233369 (E_RNA) where: Base-Base interactions energy: -447.819 where: short stacking energy: -174.723 Base-Backbone interact. energy: -0.002 local terms energy: -157.411436 where: bonds (distance) C4'-P energy: -20.981 bonds (distance) P-C4' energy: -26.810 flat angles C4'-P-C4' energy: -33.334 flat angles P-C4'-P energy: -23.583 tors. eta vs tors. theta energy: -52.704 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: 2 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -586.444335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.444335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.859016 (E_RNA) where: Base-Base interactions energy: -440.172 where: short stacking energy: -169.372 Base-Backbone interact. energy: -0.126 local terms energy: -146.561060 where: bonds (distance) C4'-P energy: -21.139 bonds (distance) P-C4' energy: -26.730 flat angles C4'-P-C4' energy: -23.982 flat angles P-C4'-P energy: -23.470 tors. eta vs tors. theta energy: -51.240 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -582.367504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.367504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.979798 (E_RNA) where: Base-Base interactions energy: -435.480 where: short stacking energy: -166.973 Base-Backbone interact. energy: 1.279 local terms energy: -148.778519 where: bonds (distance) C4'-P energy: -20.584 bonds (distance) P-C4' energy: -25.102 flat angles C4'-P-C4' energy: -32.944 flat angles P-C4'-P energy: -20.761 tors. eta vs tors. theta energy: -49.387 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -583.255367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.255367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.592073 (E_RNA) where: Base-Base interactions energy: -434.340 where: short stacking energy: -171.338 Base-Backbone interact. energy: -0.001 local terms energy: -149.251127 where: bonds (distance) C4'-P energy: -18.248 bonds (distance) P-C4' energy: -22.417 flat angles C4'-P-C4' energy: -30.396 flat angles P-C4'-P energy: -27.855 tors. eta vs tors. theta energy: -50.335 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: 7 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -580.259450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.259450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.415095 (E_RNA) where: Base-Base interactions energy: -428.308 where: short stacking energy: -165.188 Base-Backbone interact. energy: -0.003 local terms energy: -152.103858 where: bonds (distance) C4'-P energy: -23.718 bonds (distance) P-C4' energy: -21.068 flat angles C4'-P-C4' energy: -33.704 flat angles P-C4'-P energy: -24.912 tors. eta vs tors. theta energy: -48.702 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -565.917829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.917829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.509342 (E_RNA) where: Base-Base interactions energy: -415.239 where: short stacking energy: -160.989 Base-Backbone interact. energy: 2.983 local terms energy: -154.253247 where: bonds (distance) C4'-P energy: -30.307 bonds (distance) P-C4' energy: -21.371 flat angles C4'-P-C4' energy: -29.167 flat angles P-C4'-P energy: -24.560 tors. eta vs tors. theta energy: -48.848 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: 8, replica: 10 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -574.838169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.838169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.123915 (E_RNA) where: Base-Base interactions energy: -427.989 where: short stacking energy: -168.488 Base-Backbone interact. energy: -0.007 local terms energy: -152.542048 where: bonds (distance) C4'-P energy: -28.364 bonds (distance) P-C4' energy: -22.637 flat angles C4'-P-C4' energy: -30.783 flat angles P-C4'-P energy: -22.491 tors. eta vs tors. theta energy: -48.267 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.415 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -554.668061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.668061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.862383 (E_RNA) where: Base-Base interactions energy: -413.999 where: short stacking energy: -160.376 Base-Backbone interact. energy: -0.004 local terms energy: -140.859942 where: bonds (distance) C4'-P energy: -21.480 bonds (distance) P-C4' energy: -22.488 flat angles C4'-P-C4' energy: -29.919 flat angles P-C4'-P energy: -21.192 tors. eta vs tors. theta energy: -45.780 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -544.929448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.929448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.221049 (E_RNA) where: Base-Base interactions energy: -398.590 where: short stacking energy: -157.887 Base-Backbone interact. energy: -0.104 local terms energy: -146.527175 where: bonds (distance) C4'-P energy: -25.119 bonds (distance) P-C4' energy: -32.905 flat angles C4'-P-C4' energy: -22.390 flat angles P-C4'-P energy: -17.320 tors. eta vs tors. theta energy: -48.793 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -611.381037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.381037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.543783 (E_RNA) where: Base-Base interactions energy: -442.168 where: short stacking energy: -168.992 Base-Backbone interact. energy: -0.001 local terms energy: -169.374482 where: bonds (distance) C4'-P energy: -28.964 bonds (distance) P-C4' energy: -30.920 flat angles C4'-P-C4' energy: -32.453 flat angles P-C4'-P energy: -24.642 tors. eta vs tors. theta energy: -52.396 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: 8 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -597.293654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.293654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.458049 (E_RNA) where: Base-Base interactions energy: -439.130 where: short stacking energy: -170.184 Base-Backbone interact. energy: -0.005 local terms energy: -159.973572 where: bonds (distance) C4'-P energy: -27.130 bonds (distance) P-C4' energy: -28.956 flat angles C4'-P-C4' energy: -28.803 flat angles P-C4'-P energy: -25.946 tors. eta vs tors. theta energy: -49.139 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.650 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -599.914063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.914063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.178277 (E_RNA) where: Base-Base interactions energy: -433.717 where: short stacking energy: -170.721 Base-Backbone interact. energy: -0.000 local terms energy: -166.461168 where: bonds (distance) C4'-P energy: -27.609 bonds (distance) P-C4' energy: -28.168 flat angles C4'-P-C4' energy: -34.386 flat angles P-C4'-P energy: -25.530 tors. eta vs tors. theta energy: -50.768 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -582.535722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.535722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.967186 (E_RNA) where: Base-Base interactions energy: -425.682 where: short stacking energy: -165.486 Base-Backbone interact. energy: -0.001 local terms energy: -157.284099 where: bonds (distance) C4'-P energy: -26.423 bonds (distance) P-C4' energy: -28.598 flat angles C4'-P-C4' energy: -28.354 flat angles P-C4'-P energy: -25.551 tors. eta vs tors. theta energy: -48.358 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -583.483527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.483527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.034340 (E_RNA) where: Base-Base interactions energy: -430.523 where: short stacking energy: -167.704 Base-Backbone interact. energy: -0.006 local terms energy: -153.505533 where: bonds (distance) C4'-P energy: -24.915 bonds (distance) P-C4' energy: -25.515 flat angles C4'-P-C4' energy: -33.169 flat angles P-C4'-P energy: -22.336 tors. eta vs tors. theta energy: -47.570 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -580.275704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.275704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.413087 (E_RNA) where: Base-Base interactions energy: -421.635 where: short stacking energy: -164.317 Base-Backbone interact. energy: -0.001 local terms energy: -158.776701 where: bonds (distance) C4'-P energy: -23.469 bonds (distance) P-C4' energy: -29.490 flat angles C4'-P-C4' energy: -31.934 flat angles P-C4'-P energy: -24.317 tors. eta vs tors. theta energy: -49.567 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: 1 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -574.897788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.897788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.481744 (E_RNA) where: Base-Base interactions energy: -426.986 where: short stacking energy: -164.509 Base-Backbone interact. energy: -0.048 local terms energy: -148.447462 where: bonds (distance) C4'-P energy: -23.461 bonds (distance) P-C4' energy: -26.387 flat angles C4'-P-C4' energy: -28.176 flat angles P-C4'-P energy: -21.041 tors. eta vs tors. theta energy: -49.383 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: 8, replica: 9 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -576.649572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.649572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.905786 (E_RNA) where: Base-Base interactions energy: -429.047 where: short stacking energy: -169.384 Base-Backbone interact. energy: -0.004 local terms energy: -147.855115 where: bonds (distance) C4'-P energy: -21.082 bonds (distance) P-C4' energy: -25.463 flat angles C4'-P-C4' energy: -30.535 flat angles P-C4'-P energy: -21.320 tors. eta vs tors. theta energy: -49.454 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -559.326137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.326137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.643380 (E_RNA) where: Base-Base interactions energy: -416.369 where: short stacking energy: -159.533 Base-Backbone interact. energy: -0.001 local terms energy: -144.880891 where: bonds (distance) C4'-P energy: -20.599 bonds (distance) P-C4' energy: -24.717 flat angles C4'-P-C4' energy: -29.468 flat angles P-C4'-P energy: -20.896 tors. eta vs tors. theta energy: -49.201 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.608 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -550.660878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.660878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.084758 (E_RNA) where: Base-Base interactions energy: -419.790 where: short stacking energy: -159.499 Base-Backbone interact. energy: -0.014 local terms energy: -131.281067 where: bonds (distance) C4'-P energy: -15.018 bonds (distance) P-C4' energy: -21.859 flat angles C4'-P-C4' energy: -28.911 flat angles P-C4'-P energy: -18.689 tors. eta vs tors. theta energy: -46.804 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -608.103404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.103404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.132312 (E_RNA) where: Base-Base interactions energy: -441.973 where: short stacking energy: -168.176 Base-Backbone interact. energy: -0.129 local terms energy: -166.030341 where: bonds (distance) C4'-P energy: -26.676 bonds (distance) P-C4' energy: -30.530 flat angles C4'-P-C4' energy: -32.844 flat angles P-C4'-P energy: -25.005 tors. eta vs tors. theta energy: -50.976 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -600.421747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.421747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.673681 (E_RNA) where: Base-Base interactions energy: -434.762 where: short stacking energy: -165.613 Base-Backbone interact. energy: -0.004 local terms energy: -165.907285 where: bonds (distance) C4'-P energy: -28.609 bonds (distance) P-C4' energy: -27.390 flat angles C4'-P-C4' energy: -31.922 flat angles P-C4'-P energy: -26.896 tors. eta vs tors. theta energy: -51.091 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: 2 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -596.666802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.666802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.034673 (E_RNA) where: Base-Base interactions energy: -436.101 where: short stacking energy: -167.445 Base-Backbone interact. energy: -0.002 local terms energy: -160.931564 where: bonds (distance) C4'-P energy: -31.497 bonds (distance) P-C4' energy: -29.753 flat angles C4'-P-C4' energy: -23.332 flat angles P-C4'-P energy: -27.253 tors. eta vs tors. theta energy: -49.097 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -584.597693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.597693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.026220 (E_RNA) where: Base-Base interactions energy: -430.491 where: short stacking energy: -166.375 Base-Backbone interact. energy: -0.167 local terms energy: -154.367956 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -28.681 flat angles C4'-P-C4' energy: -28.988 flat angles P-C4'-P energy: -20.774 tors. eta vs tors. theta energy: -49.611 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: 4 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -580.191884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.191884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.697389 (E_RNA) where: Base-Base interactions energy: -418.600 where: short stacking energy: -159.157 Base-Backbone interact. energy: -0.001 local terms energy: -162.096301 where: bonds (distance) C4'-P energy: -29.824 bonds (distance) P-C4' energy: -26.896 flat angles C4'-P-C4' energy: -33.810 flat angles P-C4'-P energy: -20.284 tors. eta vs tors. theta energy: -51.283 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -572.336387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.336387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.426046 (E_RNA) where: Base-Base interactions energy: -422.844 where: short stacking energy: -160.728 Base-Backbone interact. energy: -0.001 local terms energy: -149.580887 where: bonds (distance) C4'-P energy: -22.737 bonds (distance) P-C4' energy: -25.118 flat angles C4'-P-C4' energy: -26.635 flat angles P-C4'-P energy: -25.994 tors. eta vs tors. theta energy: -49.097 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: 7, replica: 9 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -568.082162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.082162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.430670 (E_RNA) where: Base-Base interactions energy: -417.458 where: short stacking energy: -160.624 Base-Backbone interact. energy: -0.002 local terms energy: -150.970673 where: bonds (distance) C4'-P energy: -24.078 bonds (distance) P-C4' energy: -21.609 flat angles C4'-P-C4' energy: -32.522 flat angles P-C4'-P energy: -24.625 tors. eta vs tors. theta energy: -48.137 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -560.848191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.848191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.002173 (E_RNA) where: Base-Base interactions energy: -419.064 where: short stacking energy: -160.929 Base-Backbone interact. energy: -0.141 local terms energy: -141.796814 where: bonds (distance) C4'-P energy: -22.177 bonds (distance) P-C4' energy: -27.514 flat angles C4'-P-C4' energy: -29.413 flat angles P-C4'-P energy: -16.683 tors. eta vs tors. theta energy: -46.010 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: 9, replica: 10 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -546.447158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.447158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.607443 (E_RNA) where: Base-Base interactions energy: -419.843 where: short stacking energy: -160.607 Base-Backbone interact. energy: 1.422 local terms energy: -128.187129 where: bonds (distance) C4'-P energy: -19.518 bonds (distance) P-C4' energy: -18.811 flat angles C4'-P-C4' energy: -22.250 flat angles P-C4'-P energy: -17.626 tors. eta vs tors. theta energy: -49.982 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -546.852991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.852991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.975197 (E_RNA) where: Base-Base interactions energy: -408.072 where: short stacking energy: -158.061 Base-Backbone interact. energy: -0.001 local terms energy: -139.902663 where: bonds (distance) C4'-P energy: -21.239 bonds (distance) P-C4' energy: -19.438 flat angles C4'-P-C4' energy: -26.048 flat angles P-C4'-P energy: -24.057 tors. eta vs tors. theta energy: -49.120 Dist. restrs. and SS energy: 1.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -601.809003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.809003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.883600 (E_RNA) where: Base-Base interactions energy: -438.385 where: short stacking energy: -168.806 Base-Backbone interact. energy: -0.043 local terms energy: -163.455125 where: bonds (distance) C4'-P energy: -24.769 bonds (distance) P-C4' energy: -28.387 flat angles C4'-P-C4' energy: -33.890 flat angles P-C4'-P energy: -26.328 tors. eta vs tors. theta energy: -50.081 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -616.611563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.611563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.754185 (E_RNA) where: Base-Base interactions energy: -449.927 where: short stacking energy: -174.731 Base-Backbone interact. energy: -0.291 local terms energy: -166.536738 where: bonds (distance) C4'-P energy: -25.550 bonds (distance) P-C4' energy: -28.229 flat angles C4'-P-C4' energy: -34.473 flat angles P-C4'-P energy: -27.449 tors. eta vs tors. theta energy: -50.836 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -595.116794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.116794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.474836 (E_RNA) where: Base-Base interactions energy: -428.974 where: short stacking energy: -160.899 Base-Backbone interact. energy: -0.007 local terms energy: -166.493315 where: bonds (distance) C4'-P energy: -25.431 bonds (distance) P-C4' energy: -29.772 flat angles C4'-P-C4' energy: -32.748 flat angles P-C4'-P energy: -26.048 tors. eta vs tors. theta energy: -52.495 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -593.570145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.570145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.626602 (E_RNA) where: Base-Base interactions energy: -434.396 where: short stacking energy: -165.759 Base-Backbone interact. energy: -0.122 local terms energy: -159.109327 where: bonds (distance) C4'-P energy: -24.921 bonds (distance) P-C4' energy: -27.926 flat angles C4'-P-C4' energy: -29.348 flat angles P-C4'-P energy: -26.440 tors. eta vs tors. theta energy: -50.474 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -590.365117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.365117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.531184 (E_RNA) where: Base-Base interactions energy: -440.035 where: short stacking energy: -165.742 Base-Backbone interact. energy: -0.000 local terms energy: -150.496340 where: bonds (distance) C4'-P energy: -23.862 bonds (distance) P-C4' energy: -23.395 flat angles C4'-P-C4' energy: -30.576 flat angles P-C4'-P energy: -24.923 tors. eta vs tors. theta energy: -47.739 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: 9 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -564.292956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.292956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.564532 (E_RNA) where: Base-Base interactions energy: -420.657 where: short stacking energy: -155.609 Base-Backbone interact. energy: -0.001 local terms energy: -143.906501 where: bonds (distance) C4'-P energy: -26.594 bonds (distance) P-C4' energy: -21.679 flat angles C4'-P-C4' energy: -29.776 flat angles P-C4'-P energy: -20.537 tors. eta vs tors. theta energy: -45.319 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: 7 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -569.634988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.634988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.940705 (E_RNA) where: Base-Base interactions energy: -424.974 where: short stacking energy: -161.938 Base-Backbone interact. energy: -0.019 local terms energy: -144.947457 where: bonds (distance) C4'-P energy: -17.984 bonds (distance) P-C4' energy: -25.516 flat angles C4'-P-C4' energy: -30.826 flat angles P-C4'-P energy: -23.286 tors. eta vs tors. theta energy: -47.336 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: 1 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -569.731380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.731380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.421409 (E_RNA) where: Base-Base interactions energy: -430.656 where: short stacking energy: -171.500 Base-Backbone interact. energy: -0.012 local terms energy: -139.753889 where: bonds (distance) C4'-P energy: -21.669 bonds (distance) P-C4' energy: -12.113 flat angles C4'-P-C4' energy: -30.787 flat angles P-C4'-P energy: -24.835 tors. eta vs tors. theta energy: -50.350 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: 9, replica: 10 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -539.878818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.878818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.146474 (E_RNA) where: Base-Base interactions energy: -413.446 where: short stacking energy: -155.314 Base-Backbone interact. energy: -0.128 local terms energy: -127.950573 where: bonds (distance) C4'-P energy: -25.038 bonds (distance) P-C4' energy: -21.665 flat angles C4'-P-C4' energy: -20.118 flat angles P-C4'-P energy: -14.531 tors. eta vs tors. theta energy: -46.600 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.378 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -544.358864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.358864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.756718 (E_RNA) where: Base-Base interactions energy: -396.994 where: short stacking energy: -144.835 Base-Backbone interact. energy: -0.001 local terms energy: -147.762014 where: bonds (distance) C4'-P energy: -20.079 bonds (distance) P-C4' energy: -22.998 flat angles C4'-P-C4' energy: -32.231 flat angles P-C4'-P energy: -25.669 tors. eta vs tors. theta energy: -46.786 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: 6 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -612.678346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.678346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.720170 (E_RNA) where: Base-Base interactions energy: -451.588 where: short stacking energy: -170.976 Base-Backbone interact. energy: -0.001 local terms energy: -161.131308 where: bonds (distance) C4'-P energy: -29.318 bonds (distance) P-C4' energy: -24.098 flat angles C4'-P-C4' energy: -33.696 flat angles P-C4'-P energy: -22.412 tors. eta vs tors. theta energy: -51.607 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -599.791251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.791251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.904972 (E_RNA) where: Base-Base interactions energy: -444.239 where: short stacking energy: -165.477 Base-Backbone interact. energy: -0.001 local terms energy: -155.665554 where: bonds (distance) C4'-P energy: -25.169 bonds (distance) P-C4' energy: -27.488 flat angles C4'-P-C4' energy: -30.529 flat angles P-C4'-P energy: -23.414 tors. eta vs tors. theta energy: -49.065 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: 4 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -594.997865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.997865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.261569 (E_RNA) where: Base-Base interactions energy: -437.240 where: short stacking energy: -174.927 Base-Backbone interact. energy: -0.001 local terms energy: -158.020063 where: bonds (distance) C4'-P energy: -22.107 bonds (distance) P-C4' energy: -25.506 flat angles C4'-P-C4' energy: -29.971 flat angles P-C4'-P energy: -28.040 tors. eta vs tors. theta energy: -52.396 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -595.135721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.135721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.306623 (E_RNA) where: Base-Base interactions energy: -437.719 where: short stacking energy: -173.474 Base-Backbone interact. energy: -0.002 local terms energy: -157.585208 where: bonds (distance) C4'-P energy: -27.569 bonds (distance) P-C4' energy: -25.496 flat angles C4'-P-C4' energy: -27.188 flat angles P-C4'-P energy: -28.014 tors. eta vs tors. theta energy: -49.318 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -570.131677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.131677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.510648 (E_RNA) where: Base-Base interactions energy: -423.548 where: short stacking energy: -163.492 Base-Backbone interact. energy: -0.003 local terms energy: -146.959165 where: bonds (distance) C4'-P energy: -29.361 bonds (distance) P-C4' energy: -17.535 flat angles C4'-P-C4' energy: -30.640 flat angles P-C4'-P energy: -22.859 tors. eta vs tors. theta energy: -46.564 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -573.253968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.253968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.491141 (E_RNA) where: Base-Base interactions energy: -429.054 where: short stacking energy: -166.259 Base-Backbone interact. energy: -0.001 local terms energy: -144.435675 where: bonds (distance) C4'-P energy: -16.182 bonds (distance) P-C4' energy: -29.351 flat angles C4'-P-C4' energy: -25.751 flat angles P-C4'-P energy: -23.082 tors. eta vs tors. theta energy: -50.070 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -565.151222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.151222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.332704 (E_RNA) where: Base-Base interactions energy: -413.964 where: short stacking energy: -158.182 Base-Backbone interact. energy: -0.000 local terms energy: -151.368295 where: bonds (distance) C4'-P energy: -28.636 bonds (distance) P-C4' energy: -23.644 flat angles C4'-P-C4' energy: -31.891 flat angles P-C4'-P energy: -17.740 tors. eta vs tors. theta energy: -49.457 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -563.549489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.549489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.120868 (E_RNA) where: Base-Base interactions energy: -413.135 where: short stacking energy: -156.949 Base-Backbone interact. energy: -0.002 local terms energy: -150.983959 where: bonds (distance) C4'-P energy: -28.843 bonds (distance) P-C4' energy: -22.991 flat angles C4'-P-C4' energy: -29.581 flat angles P-C4'-P energy: -22.301 tors. eta vs tors. theta energy: -47.269 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -537.555334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.555334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.905922 (E_RNA) where: Base-Base interactions energy: -391.814 where: short stacking energy: -142.104 Base-Backbone interact. energy: -0.293 local terms energy: -145.798757 where: bonds (distance) C4'-P energy: -22.252 bonds (distance) P-C4' energy: -22.788 flat angles C4'-P-C4' energy: -29.887 flat angles P-C4'-P energy: -24.767 tors. eta vs tors. theta energy: -46.106 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -542.913351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.913351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.276154 (E_RNA) where: Base-Base interactions energy: -400.273 where: short stacking energy: -154.277 Base-Backbone interact. energy: -0.302 local terms energy: -142.700655 where: bonds (distance) C4'-P energy: -21.971 bonds (distance) P-C4' energy: -25.855 flat angles C4'-P-C4' energy: -22.262 flat angles P-C4'-P energy: -24.526 tors. eta vs tors. theta energy: -48.087 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: 6 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -617.213860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.213860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.347343 (E_RNA) where: Base-Base interactions energy: -448.362 where: short stacking energy: -171.584 Base-Backbone interact. energy: -0.001 local terms energy: -168.984059 where: bonds (distance) C4'-P energy: -30.800 bonds (distance) P-C4' energy: -30.069 flat angles C4'-P-C4' energy: -35.160 flat angles P-C4'-P energy: -21.587 tors. eta vs tors. theta energy: -51.367 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: 4 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -610.844473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.844473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.035226 (E_RNA) where: Base-Base interactions energy: -445.062 where: short stacking energy: -167.128 Base-Backbone interact. energy: -0.001 local terms energy: -165.972990 where: bonds (distance) C4'-P energy: -25.482 bonds (distance) P-C4' energy: -32.781 flat angles C4'-P-C4' energy: -33.227 flat angles P-C4'-P energy: -24.415 tors. eta vs tors. theta energy: -50.068 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: 8 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -595.016691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.016691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.379736 (E_RNA) where: Base-Base interactions energy: -438.777 where: short stacking energy: -169.704 Base-Backbone interact. energy: -0.047 local terms energy: -156.555633 where: bonds (distance) C4'-P energy: -26.370 bonds (distance) P-C4' energy: -23.628 flat angles C4'-P-C4' energy: -30.278 flat angles P-C4'-P energy: -25.961 tors. eta vs tors. theta energy: -50.319 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: 2 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -584.460440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.460440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.647247 (E_RNA) where: Base-Base interactions energy: -428.422 where: short stacking energy: -167.374 Base-Backbone interact. energy: -0.002 local terms energy: -156.223277 where: bonds (distance) C4'-P energy: -27.744 bonds (distance) P-C4' energy: -22.534 flat angles C4'-P-C4' energy: -32.921 flat angles P-C4'-P energy: -24.764 tors. eta vs tors. theta energy: -48.260 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -582.820690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.820690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.149884 (E_RNA) where: Base-Base interactions energy: -431.952 where: short stacking energy: -166.674 Base-Backbone interact. energy: -0.002 local terms energy: -151.196399 where: bonds (distance) C4'-P energy: -23.605 bonds (distance) P-C4' energy: -25.844 flat angles C4'-P-C4' energy: -32.787 flat angles P-C4'-P energy: -21.164 tors. eta vs tors. theta energy: -47.797 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -574.420677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.420677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.898958 (E_RNA) where: Base-Base interactions energy: -425.126 where: short stacking energy: -161.487 Base-Backbone interact. energy: -0.001 local terms energy: -149.771052 where: bonds (distance) C4'-P energy: -27.422 bonds (distance) P-C4' energy: -26.279 flat angles C4'-P-C4' energy: -26.695 flat angles P-C4'-P energy: -21.453 tors. eta vs tors. theta energy: -47.921 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -562.940857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.940857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.575807 (E_RNA) where: Base-Base interactions energy: -411.278 where: short stacking energy: -158.316 Base-Backbone interact. energy: -0.294 local terms energy: -152.002895 where: bonds (distance) C4'-P energy: -18.891 bonds (distance) P-C4' energy: -30.977 flat angles C4'-P-C4' energy: -32.226 flat angles P-C4'-P energy: -26.098 tors. eta vs tors. theta energy: -43.810 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -556.167772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.167772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.312266 (E_RNA) where: Base-Base interactions energy: -419.050 where: short stacking energy: -157.585 Base-Backbone interact. energy: -0.007 local terms energy: -137.255705 where: bonds (distance) C4'-P energy: -16.195 bonds (distance) P-C4' energy: -23.883 flat angles C4'-P-C4' energy: -28.600 flat angles P-C4'-P energy: -20.130 tors. eta vs tors. theta energy: -48.447 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -573.613643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.613643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.827351 (E_RNA) where: Base-Base interactions energy: -432.561 where: short stacking energy: -165.171 Base-Backbone interact. energy: -0.002 local terms energy: -141.306999 where: bonds (distance) C4'-P energy: -17.748 bonds (distance) P-C4' energy: -29.642 flat angles C4'-P-C4' energy: -30.027 flat angles P-C4'-P energy: -15.221 tors. eta vs tors. theta energy: -48.669 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -555.621522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.621522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.827406 (E_RNA) where: Base-Base interactions energy: -410.579 where: short stacking energy: -151.906 Base-Backbone interact. energy: -0.003 local terms energy: -145.373498 where: bonds (distance) C4'-P energy: -14.508 bonds (distance) P-C4' energy: -28.463 flat angles C4'-P-C4' energy: -30.692 flat angles P-C4'-P energy: -24.876 tors. eta vs tors. theta energy: -46.835 Dist. restrs. and SS energy: 0.206 (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: 4 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -609.653988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.653988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.827332 (E_RNA) where: Base-Base interactions energy: -437.686 where: short stacking energy: -166.079 Base-Backbone interact. energy: -0.001 local terms energy: -172.140919 where: bonds (distance) C4'-P energy: -26.744 bonds (distance) P-C4' energy: -33.176 flat angles C4'-P-C4' energy: -34.987 flat angles P-C4'-P energy: -26.244 tors. eta vs tors. theta energy: -50.989 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: 6 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -610.916561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.916561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.973819 (E_RNA) where: Base-Base interactions energy: -437.132 where: short stacking energy: -168.538 Base-Backbone interact. energy: -0.002 local terms energy: -173.840692 where: bonds (distance) C4'-P energy: -30.185 bonds (distance) P-C4' energy: -32.764 flat angles C4'-P-C4' energy: -34.549 flat angles P-C4'-P energy: -25.750 tors. eta vs tors. theta energy: -50.593 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -599.615753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.615753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.936220 (E_RNA) where: Base-Base interactions energy: -440.695 where: short stacking energy: -172.631 Base-Backbone interact. energy: -0.000 local terms energy: -159.240579 where: bonds (distance) C4'-P energy: -25.175 bonds (distance) P-C4' energy: -27.541 flat angles C4'-P-C4' energy: -32.279 flat angles P-C4'-P energy: -25.947 tors. eta vs tors. theta energy: -48.299 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -584.317283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.317283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.617765 (E_RNA) where: Base-Base interactions energy: -431.406 where: short stacking energy: -161.856 Base-Backbone interact. energy: -0.041 local terms energy: -153.169860 where: bonds (distance) C4'-P energy: -25.436 bonds (distance) P-C4' energy: -26.195 flat angles C4'-P-C4' energy: -28.708 flat angles P-C4'-P energy: -22.037 tors. eta vs tors. theta energy: -50.794 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: 374 Temperature: 1.100000 Total energy: -579.280259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.280259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.777572 (E_RNA) where: Base-Base interactions energy: -430.409 where: short stacking energy: -167.711 Base-Backbone interact. energy: -0.001 local terms energy: -149.367958 where: bonds (distance) C4'-P energy: -22.065 bonds (distance) P-C4' energy: -23.703 flat angles C4'-P-C4' energy: -32.897 flat angles P-C4'-P energy: -20.890 tors. eta vs tors. theta energy: -49.813 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -575.916694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.916694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.217231 (E_RNA) where: Base-Base interactions energy: -430.425 where: short stacking energy: -164.155 Base-Backbone interact. energy: -0.010 local terms energy: -145.782590 where: bonds (distance) C4'-P energy: -16.580 bonds (distance) P-C4' energy: -27.369 flat angles C4'-P-C4' energy: -32.637 flat angles P-C4'-P energy: -22.235 tors. eta vs tors. theta energy: -46.962 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -543.147606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.147606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.471941 (E_RNA) where: Base-Base interactions energy: -409.908 where: short stacking energy: -149.697 Base-Backbone interact. energy: -0.008 local terms energy: -133.555321 where: bonds (distance) C4'-P energy: -17.430 bonds (distance) P-C4' energy: -25.458 flat angles C4'-P-C4' energy: -22.482 flat angles P-C4'-P energy: -22.252 tors. eta vs tors. theta energy: -45.933 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -556.674618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.674618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.022941 (E_RNA) where: Base-Base interactions energy: -400.766 where: short stacking energy: -156.022 Base-Backbone interact. energy: -0.002 local terms energy: -156.255844 where: bonds (distance) C4'-P energy: -20.561 bonds (distance) P-C4' energy: -31.032 flat angles C4'-P-C4' energy: -34.077 flat angles P-C4'-P energy: -23.833 tors. eta vs tors. theta energy: -46.752 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -546.822167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.822167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.390741 (E_RNA) where: Base-Base interactions energy: -402.648 where: short stacking energy: -159.366 Base-Backbone interact. energy: -0.001 local terms energy: -146.188466 where: bonds (distance) C4'-P energy: -29.584 bonds (distance) P-C4' energy: -24.267 flat angles C4'-P-C4' energy: -27.148 flat angles P-C4'-P energy: -18.528 tors. eta vs tors. theta energy: -46.661 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.447 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -546.733118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.733118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.894375 (E_RNA) where: Base-Base interactions energy: -402.771 where: short stacking energy: -153.617 Base-Backbone interact. energy: -0.007 local terms energy: -145.477239 where: bonds (distance) C4'-P energy: -19.950 bonds (distance) P-C4' energy: -26.682 flat angles C4'-P-C4' energy: -29.829 flat angles P-C4'-P energy: -21.403 tors. eta vs tors. theta energy: -47.613 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.361 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -614.574373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.574373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.023911 (E_RNA) where: Base-Base interactions energy: -443.250 where: short stacking energy: -170.498 Base-Backbone interact. energy: -0.000 local terms energy: -171.773230 where: bonds (distance) C4'-P energy: -27.941 bonds (distance) P-C4' energy: -32.679 flat angles C4'-P-C4' energy: -34.107 flat angles P-C4'-P energy: -25.452 tors. eta vs tors. theta energy: -51.594 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -610.907166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.907166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.172432 (E_RNA) where: Base-Base interactions energy: -443.868 where: short stacking energy: -173.755 Base-Backbone interact. energy: -0.001 local terms energy: -167.303420 where: bonds (distance) C4'-P energy: -29.021 bonds (distance) P-C4' energy: -29.619 flat angles C4'-P-C4' energy: -33.797 flat angles P-C4'-P energy: -24.374 tors. eta vs tors. theta energy: -50.492 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -592.246029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.246029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.512599 (E_RNA) where: Base-Base interactions energy: -432.708 where: short stacking energy: -167.821 Base-Backbone interact. energy: -0.001 local terms energy: -159.803414 where: bonds (distance) C4'-P energy: -28.848 bonds (distance) P-C4' energy: -27.209 flat angles C4'-P-C4' energy: -30.813 flat angles P-C4'-P energy: -21.277 tors. eta vs tors. theta energy: -51.657 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: 9 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -584.803937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.803937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.143516 (E_RNA) where: Base-Base interactions energy: -430.847 where: short stacking energy: -168.221 Base-Backbone interact. energy: -0.002 local terms energy: -154.293937 where: bonds (distance) C4'-P energy: -22.713 bonds (distance) P-C4' energy: -30.388 flat angles C4'-P-C4' energy: -28.578 flat angles P-C4'-P energy: -22.093 tors. eta vs tors. theta energy: -50.522 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: 8 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -581.150762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.150762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.565209 (E_RNA) where: Base-Base interactions energy: -430.227 where: short stacking energy: -163.401 Base-Backbone interact. energy: -0.002 local terms energy: -151.336342 where: bonds (distance) C4'-P energy: -23.866 bonds (distance) P-C4' energy: -24.944 flat angles C4'-P-C4' energy: -32.671 flat angles P-C4'-P energy: -22.166 tors. eta vs tors. theta energy: -47.690 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -558.693503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.693503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.333478 (E_RNA) where: Base-Base interactions energy: -416.525 where: short stacking energy: -159.566 Base-Backbone interact. energy: 0.599 local terms energy: -143.407703 where: bonds (distance) C4'-P energy: -23.574 bonds (distance) P-C4' energy: -25.315 flat angles C4'-P-C4' energy: -31.137 flat angles P-C4'-P energy: -13.397 tors. eta vs tors. theta energy: -49.985 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: 5 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -566.498720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.498720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.593592 (E_RNA) where: Base-Base interactions energy: -423.692 where: short stacking energy: -159.319 Base-Backbone interact. energy: -0.003 local terms energy: -142.898826 where: bonds (distance) C4'-P energy: -24.393 bonds (distance) P-C4' energy: -25.750 flat angles C4'-P-C4' energy: -29.039 flat angles P-C4'-P energy: -18.017 tors. eta vs tors. theta energy: -45.700 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: 10 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -546.312623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.312623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.121837 (E_RNA) where: Base-Base interactions energy: -390.795 where: short stacking energy: -150.637 Base-Backbone interact. energy: -0.282 local terms energy: -156.083569 where: bonds (distance) C4'-P energy: -22.210 bonds (distance) P-C4' energy: -33.370 flat angles C4'-P-C4' energy: -28.169 flat angles P-C4'-P energy: -25.843 tors. eta vs tors. theta energy: -46.492 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -543.058910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.058910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.698188 (E_RNA) where: Base-Base interactions energy: -416.411 where: short stacking energy: -155.769 Base-Backbone interact. energy: -0.015 local terms energy: -127.271945 where: bonds (distance) C4'-P energy: -16.151 bonds (distance) P-C4' energy: -19.509 flat angles C4'-P-C4' energy: -24.799 flat angles P-C4'-P energy: -19.645 tors. eta vs tors. theta energy: -47.169 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -542.333984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.333984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.187821 (E_RNA) where: Base-Base interactions energy: -403.249 where: short stacking energy: -150.092 Base-Backbone interact. energy: -0.002 local terms energy: -140.241209 where: bonds (distance) C4'-P energy: -25.018 bonds (distance) P-C4' energy: -20.170 flat angles C4'-P-C4' energy: -27.339 flat angles P-C4'-P energy: -20.203 tors. eta vs tors. theta energy: -47.511 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.304 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -612.010854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.010854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.341442 (E_RNA) where: Base-Base interactions energy: -447.536 where: short stacking energy: -172.665 Base-Backbone interact. energy: -0.000 local terms energy: -164.805355 where: bonds (distance) C4'-P energy: -30.673 bonds (distance) P-C4' energy: -27.280 flat angles C4'-P-C4' energy: -31.453 flat angles P-C4'-P energy: -24.604 tors. eta vs tors. theta energy: -50.796 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -603.282758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.282758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.540989 (E_RNA) where: Base-Base interactions energy: -434.958 where: short stacking energy: -172.162 Base-Backbone interact. energy: -0.290 local terms energy: -168.293500 where: bonds (distance) C4'-P energy: -26.830 bonds (distance) P-C4' energy: -27.536 flat angles C4'-P-C4' energy: -34.477 flat angles P-C4'-P energy: -27.478 tors. eta vs tors. theta energy: -51.972 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -591.914644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.914644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.100560 (E_RNA) where: Base-Base interactions energy: -434.282 where: short stacking energy: -162.163 Base-Backbone interact. energy: -0.002 local terms energy: -157.817377 where: bonds (distance) C4'-P energy: -27.940 bonds (distance) P-C4' energy: -30.290 flat angles C4'-P-C4' energy: -27.474 flat angles P-C4'-P energy: -23.171 tors. eta vs tors. theta energy: -48.943 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -602.534809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.534809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.796141 (E_RNA) where: Base-Base interactions energy: -433.062 where: short stacking energy: -170.572 Base-Backbone interact. energy: -0.239 local terms energy: -169.495912 where: bonds (distance) C4'-P energy: -31.261 bonds (distance) P-C4' energy: -27.038 flat angles C4'-P-C4' energy: -32.161 flat angles P-C4'-P energy: -27.037 tors. eta vs tors. theta energy: -52.000 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -586.922226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.922226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.331286 (E_RNA) where: Base-Base interactions energy: -427.572 where: short stacking energy: -164.249 Base-Backbone interact. energy: -0.001 local terms energy: -161.586271 where: bonds (distance) C4'-P energy: -24.096 bonds (distance) P-C4' energy: -31.253 flat angles C4'-P-C4' energy: -35.177 flat angles P-C4'-P energy: -21.336 tors. eta vs tors. theta energy: -49.724 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.829 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -568.234843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.234843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.510520 (E_RNA) where: Base-Base interactions energy: -419.893 where: short stacking energy: -161.160 Base-Backbone interact. energy: -0.575 local terms energy: -148.042277 where: bonds (distance) C4'-P energy: -19.881 bonds (distance) P-C4' energy: -32.449 flat angles C4'-P-C4' energy: -28.039 flat angles P-C4'-P energy: -21.484 tors. eta vs tors. theta energy: -46.189 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -566.588327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.588327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.046120 (E_RNA) where: Base-Base interactions energy: -415.142 where: short stacking energy: -159.417 Base-Backbone interact. energy: -0.403 local terms energy: -151.501498 where: bonds (distance) C4'-P energy: -21.901 bonds (distance) P-C4' energy: -27.504 flat angles C4'-P-C4' energy: -31.122 flat angles P-C4'-P energy: -23.919 tors. eta vs tors. theta energy: -47.055 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: 10 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -566.332326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.332326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.144509 (E_RNA) where: Base-Base interactions energy: -415.509 where: short stacking energy: -158.888 Base-Backbone interact. energy: -0.002 local terms energy: -152.606563 where: bonds (distance) C4'-P energy: -16.784 bonds (distance) P-C4' energy: -30.367 flat angles C4'-P-C4' energy: -32.581 flat angles P-C4'-P energy: -21.864 tors. eta vs tors. theta energy: -51.010 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.973 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -551.243993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.243993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.744303 (E_RNA) where: Base-Base interactions energy: -411.406 where: short stacking energy: -153.374 Base-Backbone interact. energy: -0.002 local terms energy: -140.336213 where: bonds (distance) C4'-P energy: -21.913 bonds (distance) P-C4' energy: -22.101 flat angles C4'-P-C4' energy: -26.622 flat angles P-C4'-P energy: -21.309 tors. eta vs tors. theta energy: -48.392 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: 7 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -541.982624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.982624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.533292 (E_RNA) where: Base-Base interactions energy: -408.888 where: short stacking energy: -155.730 Base-Backbone interact. energy: -0.061 local terms energy: -133.583912 where: bonds (distance) C4'-P energy: -13.546 bonds (distance) P-C4' energy: -16.753 flat angles C4'-P-C4' energy: -32.072 flat angles P-C4'-P energy: -24.217 tors. eta vs tors. theta energy: -46.996 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: 1, replica: 4 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -618.047404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.047404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.287444 (E_RNA) where: Base-Base interactions energy: -447.191 where: short stacking energy: -175.155 Base-Backbone interact. energy: -0.279 local terms energy: -170.816603 where: bonds (distance) C4'-P energy: -25.471 bonds (distance) P-C4' energy: -32.397 flat angles C4'-P-C4' energy: -34.519 flat angles P-C4'-P energy: -26.938 tors. eta vs tors. theta energy: -51.492 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -597.860085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.860085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.058347 (E_RNA) where: Base-Base interactions energy: -437.016 where: short stacking energy: -169.367 Base-Backbone interact. energy: -0.001 local terms energy: -161.041900 where: bonds (distance) C4'-P energy: -25.200 bonds (distance) P-C4' energy: -26.637 flat angles C4'-P-C4' energy: -34.585 flat angles P-C4'-P energy: -23.993 tors. eta vs tors. theta energy: -50.627 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -583.479160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.479160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.729535 (E_RNA) where: Base-Base interactions energy: -436.167 where: short stacking energy: -166.638 Base-Backbone interact. energy: -0.001 local terms energy: -147.561540 where: bonds (distance) C4'-P energy: -27.004 bonds (distance) P-C4' energy: -21.488 flat angles C4'-P-C4' energy: -27.993 flat angles P-C4'-P energy: -22.739 tors. eta vs tors. theta energy: -48.338 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: 9 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -598.716167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.716167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.061827 (E_RNA) where: Base-Base interactions energy: -432.364 where: short stacking energy: -167.880 Base-Backbone interact. energy: -0.002 local terms energy: -167.187361 where: bonds (distance) C4'-P energy: -30.024 bonds (distance) P-C4' energy: -26.793 flat angles C4'-P-C4' energy: -31.397 flat angles P-C4'-P energy: -28.018 tors. eta vs tors. theta energy: -50.955 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.492 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -583.132441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.132441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.259870 (E_RNA) where: Base-Base interactions energy: -427.777 where: short stacking energy: -162.218 Base-Backbone interact. energy: -0.001 local terms energy: -155.482690 where: bonds (distance) C4'-P energy: -24.798 bonds (distance) P-C4' energy: -23.365 flat angles C4'-P-C4' energy: -31.328 flat angles P-C4'-P energy: -26.224 tors. eta vs tors. theta energy: -49.768 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: 5 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -572.044342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.044342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.551709 (E_RNA) where: Base-Base interactions energy: -425.615 where: short stacking energy: -161.690 Base-Backbone interact. energy: -0.007 local terms energy: -146.930279 where: bonds (distance) C4'-P energy: -22.803 bonds (distance) P-C4' energy: -23.837 flat angles C4'-P-C4' energy: -28.498 flat angles P-C4'-P energy: -23.643 tors. eta vs tors. theta energy: -48.150 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: 8 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -564.551102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.551102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.767364 (E_RNA) where: Base-Base interactions energy: -422.432 where: short stacking energy: -164.765 Base-Backbone interact. energy: -0.003 local terms energy: -143.332461 where: bonds (distance) C4'-P energy: -20.476 bonds (distance) P-C4' energy: -26.216 flat angles C4'-P-C4' energy: -29.850 flat angles P-C4'-P energy: -20.215 tors. eta vs tors. theta energy: -46.576 Dist. restrs. and SS energy: 1.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -565.616614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.616614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.974613 (E_RNA) where: Base-Base interactions energy: -418.024 where: short stacking energy: -161.877 Base-Backbone interact. energy: -0.291 local terms energy: -147.659633 where: bonds (distance) C4'-P energy: -27.337 bonds (distance) P-C4' energy: -28.505 flat angles C4'-P-C4' energy: -26.389 flat angles P-C4'-P energy: -15.576 tors. eta vs tors. theta energy: -49.852 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: 10 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -557.343598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.343598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.508887 (E_RNA) where: Base-Base interactions energy: -418.118 where: short stacking energy: -156.298 Base-Backbone interact. energy: -0.604 local terms energy: -138.787189 where: bonds (distance) C4'-P energy: -16.790 bonds (distance) P-C4' energy: -27.461 flat angles C4'-P-C4' energy: -27.852 flat angles P-C4'-P energy: -17.714 tors. eta vs tors. theta energy: -48.971 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -535.882728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.882728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.189533 (E_RNA) where: Base-Base interactions energy: -400.170 where: short stacking energy: -147.172 Base-Backbone interact. energy: 3.980 local terms energy: -139.999694 where: bonds (distance) C4'-P energy: -23.199 bonds (distance) P-C4' energy: -19.260 flat angles C4'-P-C4' energy: -30.557 flat angles P-C4'-P energy: -19.406 tors. eta vs tors. theta energy: -47.577 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -615.353622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.353622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.416160 (E_RNA) where: Base-Base interactions energy: -442.715 where: short stacking energy: -171.367 Base-Backbone interact. energy: -0.001 local terms energy: -172.700051 where: bonds (distance) C4'-P energy: -28.802 bonds (distance) P-C4' energy: -31.122 flat angles C4'-P-C4' energy: -33.065 flat angles P-C4'-P energy: -28.010 tors. eta vs tors. theta energy: -51.700 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: 378 Temperature: 0.950000 Total energy: -614.362588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.362588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.532845 (E_RNA) where: Base-Base interactions energy: -446.169 where: short stacking energy: -173.739 Base-Backbone interact. energy: -0.082 local terms energy: -168.282118 where: bonds (distance) C4'-P energy: -28.822 bonds (distance) P-C4' energy: -25.217 flat angles C4'-P-C4' energy: -33.630 flat angles P-C4'-P energy: -28.168 tors. eta vs tors. theta energy: -52.444 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: 6 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -595.712728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.712728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.234590 (E_RNA) where: Base-Base interactions energy: -430.356 where: short stacking energy: -164.374 Base-Backbone interact. energy: -0.000 local terms energy: -165.878153 where: bonds (distance) C4'-P energy: -30.193 bonds (distance) P-C4' energy: -25.842 flat angles C4'-P-C4' energy: -31.529 flat angles P-C4'-P energy: -27.626 tors. eta vs tors. theta energy: -50.688 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: 9 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -587.953162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.953162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.419934 (E_RNA) where: Base-Base interactions energy: -437.736 where: short stacking energy: -171.711 Base-Backbone interact. energy: -0.215 local terms energy: -150.468482 where: bonds (distance) C4'-P energy: -27.448 bonds (distance) P-C4' energy: -24.847 flat angles C4'-P-C4' energy: -28.998 flat angles P-C4'-P energy: -19.005 tors. eta vs tors. theta energy: -50.170 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: 5, replica: 1 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -593.899556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.899556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.020254 (E_RNA) where: Base-Base interactions energy: -432.927 where: short stacking energy: -166.586 Base-Backbone interact. energy: -0.001 local terms energy: -161.092500 where: bonds (distance) C4'-P energy: -28.290 bonds (distance) P-C4' energy: -22.888 flat angles C4'-P-C4' energy: -30.721 flat angles P-C4'-P energy: -28.030 tors. eta vs tors. theta energy: -51.164 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: 378 Temperature: 1.150000 Total energy: -573.575327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.575327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.814233 (E_RNA) where: Base-Base interactions energy: -418.597 where: short stacking energy: -162.079 Base-Backbone interact. energy: -0.004 local terms energy: -155.212695 where: bonds (distance) C4'-P energy: -23.432 bonds (distance) P-C4' energy: -25.439 flat angles C4'-P-C4' energy: -31.331 flat angles P-C4'-P energy: -25.973 tors. eta vs tors. theta energy: -49.038 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -583.227970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.227970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.404925 (E_RNA) where: Base-Base interactions energy: -424.038 where: short stacking energy: -162.073 Base-Backbone interact. energy: -0.001 local terms energy: -159.365346 where: bonds (distance) C4'-P energy: -24.477 bonds (distance) P-C4' energy: -28.420 flat angles C4'-P-C4' energy: -32.682 flat angles P-C4'-P energy: -25.857 tors. eta vs tors. theta energy: -47.930 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -561.243818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.243818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.700124 (E_RNA) where: Base-Base interactions energy: -419.481 where: short stacking energy: -160.462 Base-Backbone interact. energy: -0.291 local terms energy: -141.927782 where: bonds (distance) C4'-P energy: -19.473 bonds (distance) P-C4' energy: -21.922 flat angles C4'-P-C4' energy: -31.673 flat angles P-C4'-P energy: -19.291 tors. eta vs tors. theta energy: -49.569 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -563.853691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.853691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.149096 (E_RNA) where: Base-Base interactions energy: -419.647 where: short stacking energy: -164.189 Base-Backbone interact. energy: -0.010 local terms energy: -144.491524 where: bonds (distance) C4'-P energy: -18.430 bonds (distance) P-C4' energy: -28.340 flat angles C4'-P-C4' energy: -27.201 flat angles P-C4'-P energy: -19.650 tors. eta vs tors. theta energy: -50.870 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: 7 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -538.294665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.294665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.429489 (E_RNA) where: Base-Base interactions energy: -416.168 where: short stacking energy: -158.912 Base-Backbone interact. energy: -0.238 local terms energy: -122.023507 where: bonds (distance) C4'-P energy: -9.254 bonds (distance) P-C4' energy: -20.629 flat angles C4'-P-C4' energy: -26.718 flat angles P-C4'-P energy: -16.847 tors. eta vs tors. theta energy: -48.575 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: 1, replica: 4 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -611.742756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.742756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.169637 (E_RNA) where: Base-Base interactions energy: -445.837 where: short stacking energy: -172.729 Base-Backbone interact. energy: -0.239 local terms energy: -166.094270 where: bonds (distance) C4'-P energy: -27.885 bonds (distance) P-C4' energy: -30.459 flat angles C4'-P-C4' energy: -32.237 flat angles P-C4'-P energy: -24.532 tors. eta vs tors. theta energy: -50.981 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -607.426718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.426718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.579266 (E_RNA) where: Base-Base interactions energy: -434.760 where: short stacking energy: -170.146 Base-Backbone interact. energy: -0.000 local terms energy: -172.818975 where: bonds (distance) C4'-P energy: -30.491 bonds (distance) P-C4' energy: -29.603 flat angles C4'-P-C4' energy: -35.106 flat angles P-C4'-P energy: -27.363 tors. eta vs tors. theta energy: -50.257 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -594.299124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.299124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.916960 (E_RNA) where: Base-Base interactions energy: -437.932 where: short stacking energy: -173.950 Base-Backbone interact. energy: -0.201 local terms energy: -156.784858 where: bonds (distance) C4'-P energy: -22.120 bonds (distance) P-C4' energy: -26.929 flat angles C4'-P-C4' energy: -32.325 flat angles P-C4'-P energy: -24.464 tors. eta vs tors. theta energy: -50.947 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -598.904535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.904535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.148715 (E_RNA) where: Base-Base interactions energy: -442.986 where: short stacking energy: -173.922 Base-Backbone interact. energy: -0.002 local terms energy: -156.730839 where: bonds (distance) C4'-P energy: -24.003 bonds (distance) P-C4' energy: -25.199 flat angles C4'-P-C4' energy: -32.287 flat angles P-C4'-P energy: -26.693 tors. eta vs tors. theta energy: -48.548 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.570 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -584.058907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.058907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.104553 (E_RNA) where: Base-Base interactions energy: -426.287 where: short stacking energy: -166.981 Base-Backbone interact. energy: -0.001 local terms energy: -157.816421 where: bonds (distance) C4'-P energy: -28.951 bonds (distance) P-C4' energy: -28.009 flat angles C4'-P-C4' energy: -29.361 flat angles P-C4'-P energy: -24.033 tors. eta vs tors. theta energy: -47.462 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -575.087559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.087559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.381562 (E_RNA) where: Base-Base interactions energy: -428.193 where: short stacking energy: -169.928 Base-Backbone interact. energy: -0.123 local terms energy: -147.065401 where: bonds (distance) C4'-P energy: -27.593 bonds (distance) P-C4' energy: -23.264 flat angles C4'-P-C4' energy: -26.681 flat angles P-C4'-P energy: -22.031 tors. eta vs tors. theta energy: -47.496 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: 379 Temperature: 1.200000 Total energy: -568.978951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.978951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.742618 (E_RNA) where: Base-Base interactions energy: -425.842 where: short stacking energy: -167.315 Base-Backbone interact. energy: -0.011 local terms energy: -143.889805 where: bonds (distance) C4'-P energy: -23.958 bonds (distance) P-C4' energy: -24.911 flat angles C4'-P-C4' energy: -27.124 flat angles P-C4'-P energy: -18.949 tors. eta vs tors. theta energy: -48.947 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -544.784794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.784794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.927379 (E_RNA) where: Base-Base interactions energy: -408.854 where: short stacking energy: -151.682 Base-Backbone interact. energy: -0.123 local terms energy: -137.996114 where: bonds (distance) C4'-P energy: -24.774 bonds (distance) P-C4' energy: -20.009 flat angles C4'-P-C4' energy: -24.834 flat angles P-C4'-P energy: -19.847 tors. eta vs tors. theta energy: -48.532 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.045 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -555.711218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.711218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.075890 (E_RNA) where: Base-Base interactions energy: -420.601 where: short stacking energy: -158.664 Base-Backbone interact. energy: -0.308 local terms energy: -135.167170 where: bonds (distance) C4'-P energy: -21.215 bonds (distance) P-C4' energy: -18.003 flat angles C4'-P-C4' energy: -27.101 flat angles P-C4'-P energy: -18.522 tors. eta vs tors. theta energy: -50.326 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -534.474016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.474016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.767447 (E_RNA) where: Base-Base interactions energy: -395.155 where: short stacking energy: -153.247 Base-Backbone interact. energy: -0.004 local terms energy: -139.608422 where: bonds (distance) C4'-P energy: -19.339 bonds (distance) P-C4' energy: -28.038 flat angles C4'-P-C4' energy: -28.415 flat angles P-C4'-P energy: -19.438 tors. eta vs tors. theta energy: -44.378 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -613.152361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.152361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.192695 (E_RNA) where: Base-Base interactions energy: -445.370 where: short stacking energy: -168.618 Base-Backbone interact. energy: -0.000 local terms energy: -167.822685 where: bonds (distance) C4'-P energy: -26.525 bonds (distance) P-C4' energy: -30.763 flat angles C4'-P-C4' energy: -33.964 flat angles P-C4'-P energy: -24.244 tors. eta vs tors. theta energy: -52.326 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -604.246676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.246676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.449559 (E_RNA) where: Base-Base interactions energy: -442.159 where: short stacking energy: -169.239 Base-Backbone interact. energy: -0.001 local terms energy: -162.289705 where: bonds (distance) C4'-P energy: -26.976 bonds (distance) P-C4' energy: -29.137 flat angles C4'-P-C4' energy: -32.129 flat angles P-C4'-P energy: -23.029 tors. eta vs tors. theta energy: -51.019 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -594.308208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.308208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.468785 (E_RNA) where: Base-Base interactions energy: -426.754 where: short stacking energy: -162.314 Base-Backbone interact. energy: -0.003 local terms energy: -167.711917 where: bonds (distance) C4'-P energy: -30.767 bonds (distance) P-C4' energy: -29.110 flat angles C4'-P-C4' energy: -33.961 flat angles P-C4'-P energy: -22.953 tors. eta vs tors. theta energy: -50.921 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: 6 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -594.831570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.831570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.080118 (E_RNA) where: Base-Base interactions energy: -439.899 where: short stacking energy: -169.948 Base-Backbone interact. energy: -0.000 local terms energy: -155.180735 where: bonds (distance) C4'-P energy: -23.660 bonds (distance) P-C4' energy: -25.275 flat angles C4'-P-C4' energy: -31.753 flat angles P-C4'-P energy: -24.880 tors. eta vs tors. theta energy: -49.612 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: 5 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -580.017472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.017472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.318338 (E_RNA) where: Base-Base interactions energy: -424.968 where: short stacking energy: -163.035 Base-Backbone interact. energy: -0.001 local terms energy: -155.348623 where: bonds (distance) C4'-P energy: -27.829 bonds (distance) P-C4' energy: -27.656 flat angles C4'-P-C4' energy: -27.911 flat angles P-C4'-P energy: -22.920 tors. eta vs tors. theta energy: -49.031 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -574.383794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.383794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.052620 (E_RNA) where: Base-Base interactions energy: -422.386 where: short stacking energy: -167.497 Base-Backbone interact. energy: -0.002 local terms energy: -152.664191 where: bonds (distance) C4'-P energy: -21.175 bonds (distance) P-C4' energy: -25.023 flat angles C4'-P-C4' energy: -33.651 flat angles P-C4'-P energy: -23.165 tors. eta vs tors. theta energy: -49.650 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: 380 Temperature: 1.200000 Total energy: -562.526204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.526204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.938982 (E_RNA) where: Base-Base interactions energy: -419.605 where: short stacking energy: -166.195 Base-Backbone interact. energy: 0.648 local terms energy: -144.391648 where: bonds (distance) C4'-P energy: -20.310 bonds (distance) P-C4' energy: -24.781 flat angles C4'-P-C4' energy: -25.455 flat angles P-C4'-P energy: -22.911 tors. eta vs tors. theta energy: -50.935 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.410 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -563.877047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.877047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.326246 (E_RNA) where: Base-Base interactions energy: -412.903 where: short stacking energy: -158.196 Base-Backbone interact. energy: -0.123 local terms energy: -151.301016 where: bonds (distance) C4'-P energy: -20.555 bonds (distance) P-C4' energy: -21.903 flat angles C4'-P-C4' energy: -31.062 flat angles P-C4'-P energy: -27.251 tors. eta vs tors. theta energy: -50.529 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -568.522774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.522774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.704210 (E_RNA) where: Base-Base interactions energy: -412.174 where: short stacking energy: -154.239 Base-Backbone interact. energy: -0.007 local terms energy: -156.523652 where: bonds (distance) C4'-P energy: -23.881 bonds (distance) P-C4' energy: -26.916 flat angles C4'-P-C4' energy: -32.882 flat angles P-C4'-P energy: -21.418 tors. eta vs tors. theta energy: -51.426 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: 7 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -545.768462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.768462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.629208 (E_RNA) where: Base-Base interactions energy: -415.587 where: short stacking energy: -163.113 Base-Backbone interact. energy: -0.002 local terms energy: -131.040383 where: bonds (distance) C4'-P energy: -21.351 bonds (distance) P-C4' energy: -15.837 flat angles C4'-P-C4' energy: -25.089 flat angles P-C4'-P energy: -22.727 tors. eta vs tors. theta energy: -46.036 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: 1, replica: 2 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -620.871996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.871996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.073225 (E_RNA) where: Base-Base interactions energy: -455.261 where: short stacking energy: -176.254 Base-Backbone interact. energy: -0.002 local terms energy: -165.810057 where: bonds (distance) C4'-P energy: -27.129 bonds (distance) P-C4' energy: -28.075 flat angles C4'-P-C4' energy: -34.772 flat angles P-C4'-P energy: -23.514 tors. eta vs tors. theta energy: -52.319 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -606.512063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.512063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.797268 (E_RNA) where: Base-Base interactions energy: -443.698 where: short stacking energy: -173.158 Base-Backbone interact. energy: -0.580 local terms energy: -162.519557 where: bonds (distance) C4'-P energy: -24.325 bonds (distance) P-C4' energy: -33.440 flat angles C4'-P-C4' energy: -32.255 flat angles P-C4'-P energy: -23.770 tors. eta vs tors. theta energy: -48.730 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -600.779595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.779595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.200059 (E_RNA) where: Base-Base interactions energy: -446.323 where: short stacking energy: -170.052 Base-Backbone interact. energy: -0.001 local terms energy: -154.876251 where: bonds (distance) C4'-P energy: -26.793 bonds (distance) P-C4' energy: -22.423 flat angles C4'-P-C4' energy: -31.808 flat angles P-C4'-P energy: -23.952 tors. eta vs tors. theta energy: -49.900 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: 5 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -594.000460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.000460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.490452 (E_RNA) where: Base-Base interactions energy: -435.274 where: short stacking energy: -170.356 Base-Backbone interact. energy: -0.001 local terms energy: -159.215727 where: bonds (distance) C4'-P energy: -18.488 bonds (distance) P-C4' energy: -31.079 flat angles C4'-P-C4' energy: -32.291 flat angles P-C4'-P energy: -27.871 tors. eta vs tors. theta energy: -49.486 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: 5, replica: 6 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -590.338745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.338745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.609870 (E_RNA) where: Base-Base interactions energy: -423.743 where: short stacking energy: -161.900 Base-Backbone interact. energy: -0.075 local terms energy: -166.792267 where: bonds (distance) C4'-P energy: -29.397 bonds (distance) P-C4' energy: -25.784 flat angles C4'-P-C4' energy: -32.772 flat angles P-C4'-P energy: -27.340 tors. eta vs tors. theta energy: -51.499 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: 10 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -572.451935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.451935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.632449 (E_RNA) where: Base-Base interactions energy: -429.809 where: short stacking energy: -165.452 Base-Backbone interact. energy: -0.001 local terms energy: -142.822653 where: bonds (distance) C4'-P energy: -16.866 bonds (distance) P-C4' energy: -23.383 flat angles C4'-P-C4' energy: -29.603 flat angles P-C4'-P energy: -25.337 tors. eta vs tors. theta energy: -47.633 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -568.071837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.071837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.273265 (E_RNA) where: Base-Base interactions energy: -424.697 where: short stacking energy: -163.847 Base-Backbone interact. energy: -0.001 local terms energy: -143.574759 where: bonds (distance) C4'-P energy: -19.201 bonds (distance) P-C4' energy: -23.693 flat angles C4'-P-C4' energy: -30.009 flat angles P-C4'-P energy: -22.458 tors. eta vs tors. theta energy: -48.213 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -575.859752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.859752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.052205 (E_RNA) where: Base-Base interactions energy: -428.331 where: short stacking energy: -166.323 Base-Backbone interact. energy: -0.001 local terms energy: -147.719801 where: bonds (distance) C4'-P energy: -29.137 bonds (distance) P-C4' energy: -22.714 flat angles C4'-P-C4' energy: -25.597 flat angles P-C4'-P energy: -22.963 tors. eta vs tors. theta energy: -47.308 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: 9, replica: 3 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -545.753452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.753452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.197150 (E_RNA) where: Base-Base interactions energy: -408.076 where: short stacking energy: -152.278 Base-Backbone interact. energy: -0.001 local terms energy: -138.120222 where: bonds (distance) C4'-P energy: -16.582 bonds (distance) P-C4' energy: -26.330 flat angles C4'-P-C4' energy: -29.496 flat angles P-C4'-P energy: -18.928 tors. eta vs tors. theta energy: -46.785 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -532.102496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.102496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.020922 (E_RNA) where: Base-Base interactions energy: -404.488 where: short stacking energy: -152.385 Base-Backbone interact. energy: -0.577 local terms energy: -127.955831 where: bonds (distance) C4'-P energy: -20.894 bonds (distance) P-C4' energy: -22.462 flat angles C4'-P-C4' energy: -23.065 flat angles P-C4'-P energy: -16.669 tors. eta vs tors. theta energy: -44.867 Dist. restrs. and SS energy: 0.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -614.298911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.298911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.507598 (E_RNA) where: Base-Base interactions energy: -443.211 where: short stacking energy: -171.272 Base-Backbone interact. energy: -0.001 local terms energy: -171.295572 where: bonds (distance) C4'-P energy: -28.191 bonds (distance) P-C4' energy: -31.364 flat angles C4'-P-C4' energy: -34.417 flat angles P-C4'-P energy: -26.204 tors. eta vs tors. theta energy: -51.120 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -602.991553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.991553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.185048 (E_RNA) where: Base-Base interactions energy: -436.470 where: short stacking energy: -169.291 Base-Backbone interact. energy: 0.586 local terms energy: -167.300657 where: bonds (distance) C4'-P energy: -30.437 bonds (distance) P-C4' energy: -28.062 flat angles C4'-P-C4' energy: -32.875 flat angles P-C4'-P energy: -26.319 tors. eta vs tors. theta energy: -49.608 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -602.920074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.920074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.077023 (E_RNA) where: Base-Base interactions energy: -444.702 where: short stacking energy: -170.160 Base-Backbone interact. energy: -0.008 local terms energy: -158.701647 where: bonds (distance) C4'-P energy: -23.245 bonds (distance) P-C4' energy: -32.724 flat angles C4'-P-C4' energy: -28.585 flat angles P-C4'-P energy: -24.468 tors. eta vs tors. theta energy: -49.680 Dist. restrs. and SS energy: 0.157 (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: 4 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -594.648814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.648814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.837006 (E_RNA) where: Base-Base interactions energy: -432.174 where: short stacking energy: -163.863 Base-Backbone interact. energy: -0.001 local terms energy: -162.662549 where: bonds (distance) C4'-P energy: -20.073 bonds (distance) P-C4' energy: -34.357 flat angles C4'-P-C4' energy: -32.323 flat angles P-C4'-P energy: -27.615 tors. eta vs tors. theta energy: -48.295 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: 10 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -591.067376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.067376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.235421 (E_RNA) where: Base-Base interactions energy: -433.834 where: short stacking energy: -168.900 Base-Backbone interact. energy: -0.006 local terms energy: -157.396130 where: bonds (distance) C4'-P energy: -23.252 bonds (distance) P-C4' energy: -29.283 flat angles C4'-P-C4' energy: -31.661 flat angles P-C4'-P energy: -24.068 tors. eta vs tors. theta energy: -49.132 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -584.462689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.462689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.560136 (E_RNA) where: Base-Base interactions energy: -439.620 where: short stacking energy: -169.724 Base-Backbone interact. energy: -0.002 local terms energy: -144.937614 where: bonds (distance) C4'-P energy: -14.757 bonds (distance) P-C4' energy: -27.214 flat angles C4'-P-C4' energy: -31.100 flat angles P-C4'-P energy: -22.826 tors. eta vs tors. theta energy: -49.041 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: 7, replica: 8 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -580.438060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.438060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.467276 (E_RNA) where: Base-Base interactions energy: -425.733 where: short stacking energy: -162.698 Base-Backbone interact. energy: -0.008 local terms energy: -154.726864 where: bonds (distance) C4'-P energy: -26.285 bonds (distance) P-C4' energy: -25.698 flat angles C4'-P-C4' energy: -31.106 flat angles P-C4'-P energy: -20.631 tors. eta vs tors. theta energy: -51.008 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -565.571931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.571931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.797531 (E_RNA) where: Base-Base interactions energy: -413.321 where: short stacking energy: -158.354 Base-Backbone interact. energy: -0.405 local terms energy: -152.071192 where: bonds (distance) C4'-P energy: -26.907 bonds (distance) P-C4' energy: -22.739 flat angles C4'-P-C4' energy: -33.862 flat angles P-C4'-P energy: -19.460 tors. eta vs tors. theta energy: -49.104 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: 382 Temperature: 1.300000 Total energy: -537.989931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.989931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.795729 (E_RNA) where: Base-Base interactions energy: -406.480 where: short stacking energy: -156.704 Base-Backbone interact. energy: -0.005 local terms energy: -132.311414 where: bonds (distance) C4'-P energy: -26.023 bonds (distance) P-C4' energy: -18.430 flat angles C4'-P-C4' energy: -26.066 flat angles P-C4'-P energy: -16.383 tors. eta vs tors. theta energy: -45.410 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: 10, replica: 3 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -550.579268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.579268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.930683 (E_RNA) where: Base-Base interactions energy: -419.036 where: short stacking energy: -160.583 Base-Backbone interact. energy: -0.009 local terms energy: -132.117102 where: bonds (distance) C4'-P energy: -24.603 bonds (distance) P-C4' energy: -20.159 flat angles C4'-P-C4' energy: -27.830 flat angles P-C4'-P energy: -13.049 tors. eta vs tors. theta energy: -46.476 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -621.630855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.630855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.890195 (E_RNA) where: Base-Base interactions energy: -450.931 where: short stacking energy: -174.627 Base-Backbone interact. energy: -0.002 local terms energy: -170.957539 where: bonds (distance) C4'-P energy: -31.225 bonds (distance) P-C4' energy: -30.593 flat angles C4'-P-C4' energy: -33.776 flat angles P-C4'-P energy: -23.823 tors. eta vs tors. theta energy: -51.540 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: 1 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -593.887678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.887678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.273541 (E_RNA) where: Base-Base interactions energy: -433.408 where: short stacking energy: -168.141 Base-Backbone interact. energy: -0.002 local terms energy: -161.176070 where: bonds (distance) C4'-P energy: -29.070 bonds (distance) P-C4' energy: -28.536 flat angles C4'-P-C4' energy: -30.544 flat angles P-C4'-P energy: -23.529 tors. eta vs tors. theta energy: -49.497 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.313 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -595.988397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.988397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.201637 (E_RNA) where: Base-Base interactions energy: -441.243 where: short stacking energy: -167.668 Base-Backbone interact. energy: -0.002 local terms energy: -155.519347 where: bonds (distance) C4'-P energy: -26.152 bonds (distance) P-C4' energy: -29.284 flat angles C4'-P-C4' energy: -28.158 flat angles P-C4'-P energy: -20.685 tors. eta vs tors. theta energy: -51.240 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.563 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -590.103542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.103542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.469523 (E_RNA) where: Base-Base interactions energy: -440.433 where: short stacking energy: -172.211 Base-Backbone interact. energy: -0.008 local terms energy: -150.028248 where: bonds (distance) C4'-P energy: -21.361 bonds (distance) P-C4' energy: -26.536 flat angles C4'-P-C4' energy: -28.349 flat angles P-C4'-P energy: -22.495 tors. eta vs tors. theta energy: -51.287 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: 4 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -587.527296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.527296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.998327 (E_RNA) where: Base-Base interactions energy: -434.507 where: short stacking energy: -167.143 Base-Backbone interact. energy: -0.020 local terms energy: -154.020303 where: bonds (distance) C4'-P energy: -23.246 bonds (distance) P-C4' energy: -23.734 flat angles C4'-P-C4' energy: -33.496 flat angles P-C4'-P energy: -21.926 tors. eta vs tors. theta energy: -51.618 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.548 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -570.823397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.823397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.892011 (E_RNA) where: Base-Base interactions energy: -421.122 where: short stacking energy: -157.201 Base-Backbone interact. energy: -0.004 local terms energy: -149.765911 where: bonds (distance) C4'-P energy: -22.002 bonds (distance) P-C4' energy: -25.925 flat angles C4'-P-C4' energy: -29.606 flat angles P-C4'-P energy: -23.382 tors. eta vs tors. theta energy: -48.851 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -570.376389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.376389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.942272 (E_RNA) where: Base-Base interactions energy: -418.452 where: short stacking energy: -161.859 Base-Backbone interact. energy: -0.294 local terms energy: -152.196056 where: bonds (distance) C4'-P energy: -23.256 bonds (distance) P-C4' energy: -28.961 flat angles C4'-P-C4' energy: -31.529 flat angles P-C4'-P energy: -19.006 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -567.972658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.972658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.281260 (E_RNA) where: Base-Base interactions energy: -425.545 where: short stacking energy: -165.838 Base-Backbone interact. energy: -0.091 local terms energy: -142.644484 where: bonds (distance) C4'-P energy: -20.037 bonds (distance) P-C4' energy: -23.683 flat angles C4'-P-C4' energy: -26.573 flat angles P-C4'-P energy: -22.449 tors. eta vs tors. theta energy: -49.903 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: 7 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -561.161602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.161602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.305091 (E_RNA) where: Base-Base interactions energy: -421.619 where: short stacking energy: -163.596 Base-Backbone interact. energy: -0.001 local terms energy: -139.684743 where: bonds (distance) C4'-P energy: -22.568 bonds (distance) P-C4' energy: -16.807 flat angles C4'-P-C4' energy: -25.635 flat angles P-C4'-P energy: -24.376 tors. eta vs tors. theta energy: -50.299 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -545.260934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.260934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.482363 (E_RNA) where: Base-Base interactions energy: -407.133 where: short stacking energy: -152.099 Base-Backbone interact. energy: -0.013 local terms energy: -138.336641 where: bonds (distance) C4'-P energy: -13.203 bonds (distance) P-C4' energy: -24.335 flat angles C4'-P-C4' energy: -27.891 flat angles P-C4'-P energy: -24.282 tors. eta vs tors. theta energy: -48.626 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: 2 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -609.532375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.532375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.882169 (E_RNA) where: Base-Base interactions energy: -447.453 where: short stacking energy: -171.274 Base-Backbone interact. energy: -0.001 local terms energy: -162.428350 where: bonds (distance) C4'-P energy: -31.698 bonds (distance) P-C4' energy: -23.897 flat angles C4'-P-C4' energy: -29.085 flat angles P-C4'-P energy: -27.630 tors. eta vs tors. theta energy: -50.118 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -588.417152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.417152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.556804 (E_RNA) where: Base-Base interactions energy: -430.043 where: short stacking energy: -159.972 Base-Backbone interact. energy: -0.003 local terms energy: -158.749810 where: bonds (distance) C4'-P energy: -25.034 bonds (distance) P-C4' energy: -30.664 flat angles C4'-P-C4' energy: -32.882 flat angles P-C4'-P energy: -23.899 tors. eta vs tors. theta energy: -46.271 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.239 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -596.273912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.273912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.593512 (E_RNA) where: Base-Base interactions energy: -435.809 where: short stacking energy: -166.214 Base-Backbone interact. energy: -0.007 local terms energy: -160.777746 where: bonds (distance) C4'-P energy: -24.587 bonds (distance) P-C4' energy: -29.645 flat angles C4'-P-C4' energy: -34.213 flat angles P-C4'-P energy: -24.664 tors. eta vs tors. theta energy: -47.669 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -581.563094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.563094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.687011 (E_RNA) where: Base-Base interactions energy: -427.641 where: short stacking energy: -161.348 Base-Backbone interact. energy: -0.002 local terms energy: -154.044628 where: bonds (distance) C4'-P energy: -23.136 bonds (distance) P-C4' energy: -29.025 flat angles C4'-P-C4' energy: -30.398 flat angles P-C4'-P energy: -22.158 tors. eta vs tors. theta energy: -49.328 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: 4 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -591.450430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.450430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.795048 (E_RNA) where: Base-Base interactions energy: -433.884 where: short stacking energy: -166.828 Base-Backbone interact. energy: -0.000 local terms energy: -158.886040 where: bonds (distance) C4'-P energy: -27.303 bonds (distance) P-C4' energy: -25.059 flat angles C4'-P-C4' energy: -33.768 flat angles P-C4'-P energy: -23.085 tors. eta vs tors. theta energy: -49.671 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.975 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -571.225058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.225058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.604943 (E_RNA) where: Base-Base interactions energy: -424.461 where: short stacking energy: -164.071 Base-Backbone interact. energy: -0.008 local terms energy: -147.135623 where: bonds (distance) C4'-P energy: -15.219 bonds (distance) P-C4' energy: -28.619 flat angles C4'-P-C4' energy: -30.859 flat angles P-C4'-P energy: -22.101 tors. eta vs tors. theta energy: -50.338 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: 9 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -580.728447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.728447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.299061 (E_RNA) where: Base-Base interactions energy: -430.103 where: short stacking energy: -165.263 Base-Backbone interact. energy: -0.123 local terms energy: -151.073614 where: bonds (distance) C4'-P energy: -22.328 bonds (distance) P-C4' energy: -23.724 flat angles C4'-P-C4' energy: -30.650 flat angles P-C4'-P energy: -25.460 tors. eta vs tors. theta energy: -48.912 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: 6 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -563.860130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.860130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.084362 (E_RNA) where: Base-Base interactions energy: -426.469 where: short stacking energy: -166.930 Base-Backbone interact. energy: -0.005 local terms energy: -137.609968 where: bonds (distance) C4'-P energy: -14.996 bonds (distance) P-C4' energy: -26.133 flat angles C4'-P-C4' energy: -28.022 flat angles P-C4'-P energy: -20.293 tors. eta vs tors. theta energy: -48.165 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: 7 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -556.530880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.530880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.914516 (E_RNA) where: Base-Base interactions energy: -418.909 where: short stacking energy: -157.902 Base-Backbone interact. energy: -0.003 local terms energy: -138.002115 where: bonds (distance) C4'-P energy: -18.637 bonds (distance) P-C4' energy: -20.900 flat angles C4'-P-C4' energy: -30.380 flat angles P-C4'-P energy: -21.815 tors. eta vs tors. theta energy: -46.270 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -541.835794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.835794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.560273 (E_RNA) where: Base-Base interactions energy: -409.459 where: short stacking energy: -157.150 Base-Backbone interact. energy: -0.036 local terms energy: -133.065389 where: bonds (distance) C4'-P energy: -18.427 bonds (distance) P-C4' energy: -15.639 flat angles C4'-P-C4' energy: -29.568 flat angles P-C4'-P energy: -18.422 tors. eta vs tors. theta energy: -51.010 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: 1, replica: 2 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -604.016019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.016019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.092379 (E_RNA) where: Base-Base interactions energy: -447.714 where: short stacking energy: -173.373 Base-Backbone interact. energy: -0.001 local terms energy: -156.377939 where: bonds (distance) C4'-P energy: -22.419 bonds (distance) P-C4' energy: -24.111 flat angles C4'-P-C4' energy: -33.792 flat angles P-C4'-P energy: -24.723 tors. eta vs tors. theta energy: -51.333 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -596.156681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.156681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.384973 (E_RNA) where: Base-Base interactions energy: -432.344 where: short stacking energy: -167.418 Base-Backbone interact. energy: -0.054 local terms energy: -163.987016 where: bonds (distance) C4'-P energy: -31.129 bonds (distance) P-C4' energy: -28.730 flat angles C4'-P-C4' energy: -31.665 flat angles P-C4'-P energy: -24.307 tors. eta vs tors. theta energy: -48.157 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: 10 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -594.326309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.326309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.609206 (E_RNA) where: Base-Base interactions energy: -438.636 where: short stacking energy: -169.774 Base-Backbone interact. energy: -0.014 local terms energy: -155.959455 where: bonds (distance) C4'-P energy: -28.868 bonds (distance) P-C4' energy: -24.922 flat angles C4'-P-C4' energy: -28.683 flat angles P-C4'-P energy: -24.594 tors. eta vs tors. theta energy: -48.892 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -590.826965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.826965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.203061 (E_RNA) where: Base-Base interactions energy: -430.673 where: short stacking energy: -163.590 Base-Backbone interact. energy: -0.001 local terms energy: -160.530020 where: bonds (distance) C4'-P energy: -26.066 bonds (distance) P-C4' energy: -29.215 flat angles C4'-P-C4' energy: -32.698 flat angles P-C4'-P energy: -22.541 tors. eta vs tors. theta energy: -50.010 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: 385 Temperature: 1.100000 Total energy: -575.815905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.815905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.204583 (E_RNA) where: Base-Base interactions energy: -434.488 where: short stacking energy: -163.338 Base-Backbone interact. energy: -0.003 local terms energy: -141.714118 where: bonds (distance) C4'-P energy: -16.382 bonds (distance) P-C4' energy: -27.142 flat angles C4'-P-C4' energy: -29.194 flat angles P-C4'-P energy: -21.035 tors. eta vs tors. theta energy: -47.961 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: 9 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -572.994458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.994458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.181592 (E_RNA) where: Base-Base interactions energy: -429.204 where: short stacking energy: -163.595 Base-Backbone interact. energy: -0.004 local terms energy: -143.973944 where: bonds (distance) C4'-P energy: -20.677 bonds (distance) P-C4' energy: -25.157 flat angles C4'-P-C4' energy: -25.974 flat angles P-C4'-P energy: -22.617 tors. eta vs tors. theta energy: -49.549 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -560.480333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.480333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.024728 (E_RNA) where: Base-Base interactions energy: -421.443 where: short stacking energy: -162.146 Base-Backbone interact. energy: -0.240 local terms energy: -139.342283 where: bonds (distance) C4'-P energy: -11.759 bonds (distance) P-C4' energy: -26.846 flat angles C4'-P-C4' energy: -28.800 flat angles P-C4'-P energy: -23.373 tors. eta vs tors. theta energy: -48.564 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: 8, replica: 7 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -558.982534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.982534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.479047 (E_RNA) where: Base-Base interactions energy: -427.503 where: short stacking energy: -164.101 Base-Backbone interact. energy: -0.001 local terms energy: -131.974769 where: bonds (distance) C4'-P energy: -16.213 bonds (distance) P-C4' energy: -25.203 flat angles C4'-P-C4' energy: -25.362 flat angles P-C4'-P energy: -21.544 tors. eta vs tors. theta energy: -43.652 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: 6 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -556.698362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.698362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.180007 (E_RNA) where: Base-Base interactions energy: -409.968 where: short stacking energy: -156.424 Base-Backbone interact. energy: -0.246 local terms energy: -146.966048 where: bonds (distance) C4'-P energy: -25.486 bonds (distance) P-C4' energy: -27.911 flat angles C4'-P-C4' energy: -26.284 flat angles P-C4'-P energy: -20.724 tors. eta vs tors. theta energy: -46.562 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -559.545179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.545179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.686983 (E_RNA) where: Base-Base interactions energy: -411.182 where: short stacking energy: -159.298 Base-Backbone interact. energy: -0.172 local terms energy: -148.679054 where: bonds (distance) C4'-P energy: -23.423 bonds (distance) P-C4' energy: -21.326 flat angles C4'-P-C4' energy: -29.345 flat angles P-C4'-P energy: -24.229 tors. eta vs tors. theta energy: -50.356 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.346 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -602.584626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.584626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.597569 (E_RNA) where: Base-Base interactions energy: -437.077 where: short stacking energy: -164.956 Base-Backbone interact. energy: -0.001 local terms energy: -165.519354 where: bonds (distance) C4'-P energy: -29.610 bonds (distance) P-C4' energy: -33.178 flat angles C4'-P-C4' energy: -28.090 flat angles P-C4'-P energy: -26.184 tors. eta vs tors. theta energy: -48.457 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -594.731006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.731006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.917625 (E_RNA) where: Base-Base interactions energy: -445.108 where: short stacking energy: -169.353 Base-Backbone interact. energy: -0.002 local terms energy: -149.807718 where: bonds (distance) C4'-P energy: -22.286 bonds (distance) P-C4' energy: -22.810 flat angles C4'-P-C4' energy: -28.364 flat angles P-C4'-P energy: -26.588 tors. eta vs tors. theta energy: -49.760 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: 10 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -595.845939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.845939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.161874 (E_RNA) where: Base-Base interactions energy: -434.485 where: short stacking energy: -165.349 Base-Backbone interact. energy: -0.169 local terms energy: -161.508101 where: bonds (distance) C4'-P energy: -28.458 bonds (distance) P-C4' energy: -30.572 flat angles C4'-P-C4' energy: -30.043 flat angles P-C4'-P energy: -22.037 tors. eta vs tors. theta energy: -50.399 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: 386 Temperature: 1.050000 Total energy: -594.014721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.014721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.389561 (E_RNA) where: Base-Base interactions energy: -431.498 where: short stacking energy: -168.591 Base-Backbone interact. energy: -0.002 local terms energy: -162.889537 where: bonds (distance) C4'-P energy: -25.855 bonds (distance) P-C4' energy: -31.893 flat angles C4'-P-C4' energy: -31.191 flat angles P-C4'-P energy: -21.794 tors. eta vs tors. theta energy: -52.157 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -580.024979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.024979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.226668 (E_RNA) where: Base-Base interactions energy: -433.308 where: short stacking energy: -165.822 Base-Backbone interact. energy: -0.010 local terms energy: -146.908435 where: bonds (distance) C4'-P energy: -23.543 bonds (distance) P-C4' energy: -26.028 flat angles C4'-P-C4' energy: -27.344 flat angles P-C4'-P energy: -22.327 tors. eta vs tors. theta energy: -47.667 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: 386 Temperature: 1.150000 Total energy: -578.667607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.667607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.956359 (E_RNA) where: Base-Base interactions energy: -430.574 where: short stacking energy: -163.292 Base-Backbone interact. energy: -0.001 local terms energy: -148.382066 where: bonds (distance) C4'-P energy: -24.050 bonds (distance) P-C4' energy: -21.344 flat angles C4'-P-C4' energy: -30.402 flat angles P-C4'-P energy: -23.758 tors. eta vs tors. theta energy: -48.828 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: 7, replica: 7 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -562.869645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.869645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.824930 (E_RNA) where: Base-Base interactions energy: -418.138 where: short stacking energy: -158.990 Base-Backbone interact. energy: -0.596 local terms energy: -145.091655 where: bonds (distance) C4'-P energy: -24.752 bonds (distance) P-C4' energy: -23.411 flat angles C4'-P-C4' energy: -25.271 flat angles P-C4'-P energy: -23.833 tors. eta vs tors. theta energy: -47.825 Dist. restrs. and SS energy: 0.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -562.347658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.347658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.555435 (E_RNA) where: Base-Base interactions energy: -414.001 where: short stacking energy: -153.578 Base-Backbone interact. energy: -0.241 local terms energy: -148.313029 where: bonds (distance) C4'-P energy: -22.377 bonds (distance) P-C4' energy: -23.634 flat angles C4'-P-C4' energy: -32.379 flat angles P-C4'-P energy: -22.242 tors. eta vs tors. theta energy: -47.680 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: 9, replica: 3 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -561.939613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.939613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.236307 (E_RNA) where: Base-Base interactions energy: -412.257 where: short stacking energy: -166.543 Base-Backbone interact. energy: -0.055 local terms energy: -149.923867 where: bonds (distance) C4'-P energy: -19.970 bonds (distance) P-C4' energy: -26.624 flat angles C4'-P-C4' energy: -35.446 flat angles P-C4'-P energy: -19.633 tors. eta vs tors. theta energy: -48.251 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: 6 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -527.748565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.748565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.830641 (E_RNA) where: Base-Base interactions energy: -392.981 where: short stacking energy: -156.085 Base-Backbone interact. energy: -0.045 local terms energy: -135.804655 where: bonds (distance) C4'-P energy: -23.528 bonds (distance) P-C4' energy: -18.322 flat angles C4'-P-C4' energy: -30.959 flat angles P-C4'-P energy: -18.024 tors. eta vs tors. theta energy: -44.971 Dist. restrs. and SS energy: 1.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -604.607850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.607850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.016075 (E_RNA) where: Base-Base interactions energy: -441.059 where: short stacking energy: -173.693 Base-Backbone interact. energy: -0.000 local terms energy: -163.956501 where: bonds (distance) C4'-P energy: -22.663 bonds (distance) P-C4' energy: -32.857 flat angles C4'-P-C4' energy: -34.338 flat angles P-C4'-P energy: -24.716 tors. eta vs tors. theta energy: -49.383 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: 10 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -610.267320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.267320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.619827 (E_RNA) where: Base-Base interactions energy: -447.321 where: short stacking energy: -172.238 Base-Backbone interact. energy: -0.001 local terms energy: -163.297753 where: bonds (distance) C4'-P energy: -27.281 bonds (distance) P-C4' energy: -28.728 flat angles C4'-P-C4' energy: -29.637 flat angles P-C4'-P energy: -25.718 tors. eta vs tors. theta energy: -51.934 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: 387 Temperature: 1.000000 Total energy: -590.147877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.147877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.354485 (E_RNA) where: Base-Base interactions energy: -436.194 where: short stacking energy: -170.574 Base-Backbone interact. energy: -0.004 local terms energy: -154.156471 where: bonds (distance) C4'-P energy: -27.690 bonds (distance) P-C4' energy: -26.821 flat angles C4'-P-C4' energy: -31.934 flat angles P-C4'-P energy: -18.363 tors. eta vs tors. theta energy: -49.348 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -594.464014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.464014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.747421 (E_RNA) where: Base-Base interactions energy: -430.605 where: short stacking energy: -165.590 Base-Backbone interact. energy: -0.003 local terms energy: -164.139515 where: bonds (distance) C4'-P energy: -29.658 bonds (distance) P-C4' energy: -28.996 flat angles C4'-P-C4' energy: -30.725 flat angles P-C4'-P energy: -24.919 tors. eta vs tors. theta energy: -49.841 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -584.646624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.646624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.849594 (E_RNA) where: Base-Base interactions energy: -427.165 where: short stacking energy: -164.750 Base-Backbone interact. energy: -0.001 local terms energy: -157.682934 where: bonds (distance) C4'-P energy: -28.474 bonds (distance) P-C4' energy: -24.835 flat angles C4'-P-C4' energy: -31.733 flat angles P-C4'-P energy: -23.255 tors. eta vs tors. theta energy: -49.386 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: 5 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -575.319943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.319943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.637566 (E_RNA) where: Base-Base interactions energy: -428.797 where: short stacking energy: -161.122 Base-Backbone interact. energy: -0.003 local terms energy: -146.837318 where: bonds (distance) C4'-P energy: -24.182 bonds (distance) P-C4' energy: -25.115 flat angles C4'-P-C4' energy: -30.225 flat angles P-C4'-P energy: -21.159 tors. eta vs tors. theta energy: -46.157 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -563.263488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.263488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.566464 (E_RNA) where: Base-Base interactions energy: -406.173 where: short stacking energy: -160.115 Base-Backbone interact. energy: -0.001 local terms energy: -157.392096 where: bonds (distance) C4'-P energy: -31.141 bonds (distance) P-C4' energy: -25.118 flat angles C4'-P-C4' energy: -27.740 flat angles P-C4'-P energy: -24.207 tors. eta vs tors. theta energy: -49.187 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -566.144852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.144852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.433487 (E_RNA) where: Base-Base interactions energy: -416.554 where: short stacking energy: -159.401 Base-Backbone interact. energy: -0.125 local terms energy: -149.754005 where: bonds (distance) C4'-P energy: -24.468 bonds (distance) P-C4' energy: -26.900 flat angles C4'-P-C4' energy: -33.455 flat angles P-C4'-P energy: -14.212 tors. eta vs tors. theta energy: -50.718 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -560.183061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.183061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.558220 (E_RNA) where: Base-Base interactions energy: -414.499 where: short stacking energy: -160.120 Base-Backbone interact. energy: -0.005 local terms energy: -146.265712 where: bonds (distance) C4'-P energy: -24.626 bonds (distance) P-C4' energy: -18.035 flat angles C4'-P-C4' energy: -31.005 flat angles P-C4'-P energy: -24.799 tors. eta vs tors. theta energy: -47.801 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.212 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -545.639585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.639585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.156391 (E_RNA) where: Base-Base interactions energy: -396.463 where: short stacking energy: -152.299 Base-Backbone interact. energy: -0.012 local terms energy: -149.681364 where: bonds (distance) C4'-P energy: -19.722 bonds (distance) P-C4' energy: -31.294 flat angles C4'-P-C4' energy: -25.863 flat angles P-C4'-P energy: -24.232 tors. eta vs tors. theta energy: -48.570 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -606.974030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.974030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.286805 (E_RNA) where: Base-Base interactions energy: -438.483 where: short stacking energy: -175.351 Base-Backbone interact. energy: -0.003 local terms energy: -168.801022 where: bonds (distance) C4'-P energy: -26.378 bonds (distance) P-C4' energy: -28.870 flat angles C4'-P-C4' energy: -33.374 flat angles P-C4'-P energy: -28.619 tors. eta vs tors. theta energy: -51.561 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -591.211394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.211394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.402430 (E_RNA) where: Base-Base interactions energy: -440.896 where: short stacking energy: -169.580 Base-Backbone interact. energy: -0.001 local terms energy: -150.506151 where: bonds (distance) C4'-P energy: -27.500 bonds (distance) P-C4' energy: -21.405 flat angles C4'-P-C4' energy: -30.387 flat angles P-C4'-P energy: -23.155 tors. eta vs tors. theta energy: -48.059 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: 9 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -598.223333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.223333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.041331 (E_RNA) where: Base-Base interactions energy: -429.540 where: short stacking energy: -163.957 Base-Backbone interact. energy: -0.001 local terms energy: -169.500607 where: bonds (distance) C4'-P energy: -31.563 bonds (distance) P-C4' energy: -31.042 flat angles C4'-P-C4' energy: -34.481 flat angles P-C4'-P energy: -22.697 tors. eta vs tors. theta energy: -49.719 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: 4, replica: 1 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -583.788887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.788887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.157255 (E_RNA) where: Base-Base interactions energy: -426.661 where: short stacking energy: -161.555 Base-Backbone interact. energy: -0.002 local terms energy: -157.493794 where: bonds (distance) C4'-P energy: -28.581 bonds (distance) P-C4' energy: -29.337 flat angles C4'-P-C4' energy: -28.296 flat angles P-C4'-P energy: -23.166 tors. eta vs tors. theta energy: -48.113 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -577.542359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.542359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.947660 (E_RNA) where: Base-Base interactions energy: -424.146 where: short stacking energy: -163.063 Base-Backbone interact. energy: -0.002 local terms energy: -153.800044 where: bonds (distance) C4'-P energy: -24.424 bonds (distance) P-C4' energy: -28.415 flat angles C4'-P-C4' energy: -30.356 flat angles P-C4'-P energy: -22.279 tors. eta vs tors. theta energy: -48.326 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -583.607826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.607826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.819601 (E_RNA) where: Base-Base interactions energy: -431.366 where: short stacking energy: -167.188 Base-Backbone interact. energy: -0.007 local terms energy: -152.446819 where: bonds (distance) C4'-P energy: -18.654 bonds (distance) P-C4' energy: -28.049 flat angles C4'-P-C4' energy: -30.619 flat angles P-C4'-P energy: -26.308 tors. eta vs tors. theta energy: -48.816 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -578.391616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.391616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.957383 (E_RNA) where: Base-Base interactions energy: -425.243 where: short stacking energy: -164.676 Base-Backbone interact. energy: -0.002 local terms energy: -153.711800 where: bonds (distance) C4'-P energy: -28.308 bonds (distance) P-C4' energy: -19.601 flat angles C4'-P-C4' energy: -31.135 flat angles P-C4'-P energy: -24.132 tors. eta vs tors. theta energy: -50.535 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -566.899124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.899124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.152422 (E_RNA) where: Base-Base interactions energy: -411.961 where: short stacking energy: -153.246 Base-Backbone interact. energy: -0.042 local terms energy: -155.149118 where: bonds (distance) C4'-P energy: -29.485 bonds (distance) P-C4' energy: -24.612 flat angles C4'-P-C4' energy: -33.123 flat angles P-C4'-P energy: -21.323 tors. eta vs tors. theta energy: -46.607 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -565.358784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.358784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.205106 (E_RNA) where: Base-Base interactions energy: -416.784 where: short stacking energy: -161.895 Base-Backbone interact. energy: -0.179 local terms energy: -149.241989 where: bonds (distance) C4'-P energy: -26.015 bonds (distance) P-C4' energy: -28.684 flat angles C4'-P-C4' energy: -27.028 flat angles P-C4'-P energy: -18.639 tors. eta vs tors. theta energy: -48.876 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -553.948227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.948227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.633644 (E_RNA) where: Base-Base interactions energy: -406.976 where: short stacking energy: -158.255 Base-Backbone interact. energy: -0.001 local terms energy: -147.721191 where: bonds (distance) C4'-P energy: -22.824 bonds (distance) P-C4' energy: -24.769 flat angles C4'-P-C4' energy: -31.172 flat angles P-C4'-P energy: -19.260 tors. eta vs tors. theta energy: -49.696 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -605.068852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.068852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.684218 (E_RNA) where: Base-Base interactions energy: -443.641 where: short stacking energy: -169.250 Base-Backbone interact. energy: -0.291 local terms energy: -161.751839 where: bonds (distance) C4'-P energy: -25.625 bonds (distance) P-C4' energy: -32.258 flat angles C4'-P-C4' energy: -29.609 flat angles P-C4'-P energy: -24.596 tors. eta vs tors. theta energy: -49.664 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -606.586688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.586688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.913673 (E_RNA) where: Base-Base interactions energy: -449.736 where: short stacking energy: -177.316 Base-Backbone interact. energy: -0.003 local terms energy: -157.174790 where: bonds (distance) C4'-P energy: -25.303 bonds (distance) P-C4' energy: -24.331 flat angles C4'-P-C4' energy: -33.699 flat angles P-C4'-P energy: -23.725 tors. eta vs tors. theta energy: -50.117 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: 3, replica: 2 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -588.061479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.061479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.252527 (E_RNA) where: Base-Base interactions energy: -434.705 where: short stacking energy: -168.017 Base-Backbone interact. energy: -0.001 local terms energy: -153.546592 where: bonds (distance) C4'-P energy: -23.671 bonds (distance) P-C4' energy: -25.472 flat angles C4'-P-C4' energy: -31.367 flat angles P-C4'-P energy: -23.412 tors. eta vs tors. theta energy: -49.625 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: 389 Temperature: 1.050000 Total energy: -596.064920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.064920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.278975 (E_RNA) where: Base-Base interactions energy: -437.313 where: short stacking energy: -166.763 Base-Backbone interact. energy: -0.001 local terms energy: -158.965063 where: bonds (distance) C4'-P energy: -28.285 bonds (distance) P-C4' energy: -20.959 flat angles C4'-P-C4' energy: -33.024 flat angles P-C4'-P energy: -25.774 tors. eta vs tors. theta energy: -50.923 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: 5 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -579.105586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.105586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.278774 (E_RNA) where: Base-Base interactions energy: -427.626 where: short stacking energy: -165.904 Base-Backbone interact. energy: -0.001 local terms energy: -151.651921 where: bonds (distance) C4'-P energy: -24.647 bonds (distance) P-C4' energy: -24.029 flat angles C4'-P-C4' energy: -33.472 flat angles P-C4'-P energy: -20.353 tors. eta vs tors. theta energy: -49.151 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -578.603369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.603369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.857192 (E_RNA) where: Base-Base interactions energy: -435.294 where: short stacking energy: -166.062 Base-Backbone interact. energy: -0.002 local terms energy: -143.561549 where: bonds (distance) C4'-P energy: -25.468 bonds (distance) P-C4' energy: -23.664 flat angles C4'-P-C4' energy: -24.683 flat angles P-C4'-P energy: -21.830 tors. eta vs tors. theta energy: -47.917 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -578.413367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.413367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.881441 (E_RNA) where: Base-Base interactions energy: -431.829 where: short stacking energy: -168.100 Base-Backbone interact. energy: -0.002 local terms energy: -147.050330 where: bonds (distance) C4'-P energy: -19.334 bonds (distance) P-C4' energy: -23.690 flat angles C4'-P-C4' energy: -29.497 flat angles P-C4'-P energy: -25.845 tors. eta vs tors. theta energy: -48.684 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -562.240464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.240464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.649714 (E_RNA) where: Base-Base interactions energy: -416.222 where: short stacking energy: -160.023 Base-Backbone interact. energy: -0.212 local terms energy: -146.216060 where: bonds (distance) C4'-P energy: -23.892 bonds (distance) P-C4' energy: -21.324 flat angles C4'-P-C4' energy: -30.000 flat angles P-C4'-P energy: -20.297 tors. eta vs tors. theta energy: -50.703 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: 9, replica: 6 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -556.369275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.369275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.055151 (E_RNA) where: Base-Base interactions energy: -412.062 where: short stacking energy: -158.803 Base-Backbone interact. energy: -0.009 local terms energy: -144.983580 where: bonds (distance) C4'-P energy: -23.704 bonds (distance) P-C4' energy: -27.757 flat angles C4'-P-C4' energy: -27.949 flat angles P-C4'-P energy: -17.250 tors. eta vs tors. theta energy: -48.323 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -563.766223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.766223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.052456 (E_RNA) where: Base-Base interactions energy: -422.341 where: short stacking energy: -160.934 Base-Backbone interact. energy: -0.001 local terms energy: -141.710890 where: bonds (distance) C4'-P energy: -20.437 bonds (distance) P-C4' energy: -20.199 flat angles C4'-P-C4' energy: -27.734 flat angles P-C4'-P energy: -23.046 tors. eta vs tors. theta energy: -50.295 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -608.067455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.067455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.424487 (E_RNA) where: Base-Base interactions energy: -447.377 where: short stacking energy: -174.451 Base-Backbone interact. energy: -0.000 local terms energy: -161.047144 where: bonds (distance) C4'-P energy: -25.531 bonds (distance) P-C4' energy: -23.830 flat angles C4'-P-C4' energy: -34.189 flat angles P-C4'-P energy: -26.538 tors. eta vs tors. theta energy: -50.960 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -596.384669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.384669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.087260 (E_RNA) where: Base-Base interactions energy: -437.449 where: short stacking energy: -169.653 Base-Backbone interact. energy: -0.001 local terms energy: -159.636534 where: bonds (distance) C4'-P energy: -27.083 bonds (distance) P-C4' energy: -29.873 flat angles C4'-P-C4' energy: -29.812 flat angles P-C4'-P energy: -21.602 tors. eta vs tors. theta energy: -51.266 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -606.285108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.285108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.541501 (E_RNA) where: Base-Base interactions energy: -445.691 where: short stacking energy: -167.486 Base-Backbone interact. energy: -0.042 local terms energy: -160.809185 where: bonds (distance) C4'-P energy: -28.615 bonds (distance) P-C4' energy: -27.432 flat angles C4'-P-C4' energy: -28.944 flat angles P-C4'-P energy: -25.477 tors. eta vs tors. theta energy: -50.340 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -589.763841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.763841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.018964 (E_RNA) where: Base-Base interactions energy: -425.510 where: short stacking energy: -162.120 Base-Backbone interact. energy: -0.292 local terms energy: -164.426258 where: bonds (distance) C4'-P energy: -31.222 bonds (distance) P-C4' energy: -29.378 flat angles C4'-P-C4' energy: -31.335 flat angles P-C4'-P energy: -24.601 tors. eta vs tors. theta energy: -47.890 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -585.981467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.981467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.110364 (E_RNA) where: Base-Base interactions energy: -434.384 where: short stacking energy: -165.499 Base-Backbone interact. energy: -0.001 local terms energy: -151.725789 where: bonds (distance) C4'-P energy: -25.950 bonds (distance) P-C4' energy: -24.208 flat angles C4'-P-C4' energy: -31.356 flat angles P-C4'-P energy: -23.482 tors. eta vs tors. theta energy: -46.729 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -580.682599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.682599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.849596 (E_RNA) where: Base-Base interactions energy: -420.975 where: short stacking energy: -163.768 Base-Backbone interact. energy: -0.001 local terms energy: -160.195580 where: bonds (distance) C4'-P energy: -25.544 bonds (distance) P-C4' energy: -26.617 flat angles C4'-P-C4' energy: -34.237 flat angles P-C4'-P energy: -23.737 tors. eta vs tors. theta energy: -50.060 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.321 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -567.945701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.945701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.521955 (E_RNA) where: Base-Base interactions energy: -418.736 where: short stacking energy: -164.871 Base-Backbone interact. energy: -0.001 local terms energy: -149.785081 where: bonds (distance) C4'-P energy: -21.234 bonds (distance) P-C4' energy: -27.359 flat angles C4'-P-C4' energy: -29.530 flat angles P-C4'-P energy: -20.017 tors. eta vs tors. theta energy: -51.646 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -546.644660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.644660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.286507 (E_RNA) where: Base-Base interactions energy: -409.369 where: short stacking energy: -158.837 Base-Backbone interact. energy: -0.002 local terms energy: -137.915293 where: bonds (distance) C4'-P energy: -23.635 bonds (distance) P-C4' energy: -24.328 flat angles C4'-P-C4' energy: -24.918 flat angles P-C4'-P energy: -19.080 tors. eta vs tors. theta energy: -45.953 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -553.134642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.134642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.424257 (E_RNA) where: Base-Base interactions energy: -409.204 where: short stacking energy: -154.603 Base-Backbone interact. energy: -0.002 local terms energy: -144.218427 where: bonds (distance) C4'-P energy: -20.777 bonds (distance) P-C4' energy: -22.040 flat angles C4'-P-C4' energy: -32.545 flat angles P-C4'-P energy: -22.028 tors. eta vs tors. theta energy: -46.829 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -541.669762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.669762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.203710 (E_RNA) where: Base-Base interactions energy: -402.874 where: short stacking energy: -156.013 Base-Backbone interact. energy: -0.282 local terms energy: -139.048207 where: bonds (distance) C4'-P energy: -16.983 bonds (distance) P-C4' energy: -24.869 flat angles C4'-P-C4' energy: -27.733 flat angles P-C4'-P energy: -20.895 tors. eta vs tors. theta energy: -48.568 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: 9 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -614.562792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.562792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.709619 (E_RNA) where: Base-Base interactions energy: -455.502 where: short stacking energy: -180.972 Base-Backbone interact. energy: -0.123 local terms energy: -159.084780 where: bonds (distance) C4'-P energy: -26.572 bonds (distance) P-C4' energy: -23.543 flat angles C4'-P-C4' energy: -31.971 flat angles P-C4'-P energy: -27.182 tors. eta vs tors. theta energy: -49.817 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -606.948005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.948005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.331917 (E_RNA) where: Base-Base interactions energy: -441.802 where: short stacking energy: -172.576 Base-Backbone interact. energy: -0.001 local terms energy: -165.529564 where: bonds (distance) C4'-P energy: -26.529 bonds (distance) P-C4' energy: -28.331 flat angles C4'-P-C4' energy: -33.092 flat angles P-C4'-P energy: -25.646 tors. eta vs tors. theta energy: -51.932 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: 10 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -591.297990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.297990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.699606 (E_RNA) where: Base-Base interactions energy: -433.156 where: short stacking energy: -163.899 Base-Backbone interact. energy: -0.001 local terms energy: -159.238564 where: bonds (distance) C4'-P energy: -27.444 bonds (distance) P-C4' energy: -23.636 flat angles C4'-P-C4' energy: -32.730 flat angles P-C4'-P energy: -24.957 tors. eta vs tors. theta energy: -50.471 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.695 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -588.460677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.460677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.878819 (E_RNA) where: Base-Base interactions energy: -428.026 where: short stacking energy: -164.251 Base-Backbone interact. energy: -0.010 local terms energy: -160.843025 where: bonds (distance) C4'-P energy: -24.131 bonds (distance) P-C4' energy: -29.432 flat angles C4'-P-C4' energy: -30.867 flat angles P-C4'-P energy: -24.513 tors. eta vs tors. theta energy: -51.899 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: 5, replica: 8 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -583.515842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.515842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.703696 (E_RNA) where: Base-Base interactions energy: -435.316 where: short stacking energy: -167.106 Base-Backbone interact. energy: -0.001 local terms energy: -148.538178 where: bonds (distance) C4'-P energy: -28.139 bonds (distance) P-C4' energy: -18.112 flat angles C4'-P-C4' energy: -30.961 flat angles P-C4'-P energy: -22.680 tors. eta vs tors. theta energy: -48.647 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -581.950831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.950831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.128876 (E_RNA) where: Base-Base interactions energy: -428.377 where: short stacking energy: -164.515 Base-Backbone interact. energy: -0.003 local terms energy: -153.748701 where: bonds (distance) C4'-P energy: -25.072 bonds (distance) P-C4' energy: -26.790 flat angles C4'-P-C4' energy: -29.769 flat angles P-C4'-P energy: -24.536 tors. eta vs tors. theta energy: -47.583 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -576.032106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.032106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.429323 (E_RNA) where: Base-Base interactions energy: -424.728 where: short stacking energy: -168.706 Base-Backbone interact. energy: -0.002 local terms energy: -151.699181 where: bonds (distance) C4'-P energy: -23.065 bonds (distance) P-C4' energy: -23.553 flat angles C4'-P-C4' energy: -33.943 flat angles P-C4'-P energy: -21.642 tors. eta vs tors. theta energy: -49.495 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -561.908942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.908942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.542998 (E_RNA) where: Base-Base interactions energy: -415.570 where: short stacking energy: -155.001 Base-Backbone interact. energy: -0.004 local terms energy: -146.969287 where: bonds (distance) C4'-P energy: -26.532 bonds (distance) P-C4' energy: -23.021 flat angles C4'-P-C4' energy: -27.730 flat angles P-C4'-P energy: -19.972 tors. eta vs tors. theta energy: -49.714 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: 7 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -548.750527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.750527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.993509 (E_RNA) where: Base-Base interactions energy: -404.042 where: short stacking energy: -142.186 Base-Backbone interact. energy: -0.003 local terms energy: -144.948781 where: bonds (distance) C4'-P energy: -25.066 bonds (distance) P-C4' energy: -28.121 flat angles C4'-P-C4' energy: -25.419 flat angles P-C4'-P energy: -19.963 tors. eta vs tors. theta energy: -46.379 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: 10, replica: 3 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -564.364288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.364288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.530901 (E_RNA) where: Base-Base interactions energy: -420.296 where: short stacking energy: -161.983 Base-Backbone interact. energy: -0.001 local terms energy: -144.761658 where: bonds (distance) C4'-P energy: -25.990 bonds (distance) P-C4' energy: -19.383 flat angles C4'-P-C4' energy: -29.000 flat angles P-C4'-P energy: -24.706 tors. eta vs tors. theta energy: -45.682 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.529 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -612.636556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.636556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.855007 (E_RNA) where: Base-Base interactions energy: -445.078 where: short stacking energy: -174.819 Base-Backbone interact. energy: -0.128 local terms energy: -167.649123 where: bonds (distance) C4'-P energy: -21.529 bonds (distance) P-C4' energy: -34.405 flat angles C4'-P-C4' energy: -34.244 flat angles P-C4'-P energy: -25.789 tors. eta vs tors. theta energy: -51.682 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -599.306592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.306592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.527641 (E_RNA) where: Base-Base interactions energy: -438.211 where: short stacking energy: -168.132 Base-Backbone interact. energy: -0.004 local terms energy: -161.312759 where: bonds (distance) C4'-P energy: -23.766 bonds (distance) P-C4' energy: -31.367 flat angles C4'-P-C4' energy: -33.547 flat angles P-C4'-P energy: -22.248 tors. eta vs tors. theta energy: -50.385 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -591.212917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.212917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.646591 (E_RNA) where: Base-Base interactions energy: -440.311 where: short stacking energy: -171.114 Base-Backbone interact. energy: -0.005 local terms energy: -154.037867 where: bonds (distance) C4'-P energy: -25.518 bonds (distance) P-C4' energy: -26.140 flat angles C4'-P-C4' energy: -29.907 flat angles P-C4'-P energy: -23.588 tors. eta vs tors. theta energy: -48.885 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.707 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -587.336131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.336131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.543043 (E_RNA) where: Base-Base interactions energy: -429.120 where: short stacking energy: -164.940 Base-Backbone interact. energy: -0.006 local terms energy: -158.417042 where: bonds (distance) C4'-P energy: -26.120 bonds (distance) P-C4' energy: -31.506 flat angles C4'-P-C4' energy: -29.057 flat angles P-C4'-P energy: -22.910 tors. eta vs tors. theta energy: -48.824 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: 392 Temperature: 1.100000 Total energy: -589.203394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.203394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.370483 (E_RNA) where: Base-Base interactions energy: -425.190 where: short stacking energy: -161.393 Base-Backbone interact. energy: 0.849 local terms energy: -165.029455 where: bonds (distance) C4'-P energy: -25.384 bonds (distance) P-C4' energy: -31.551 flat angles C4'-P-C4' energy: -34.228 flat angles P-C4'-P energy: -21.676 tors. eta vs tors. theta energy: -52.191 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -585.391399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.391399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.622963 (E_RNA) where: Base-Base interactions energy: -436.405 where: short stacking energy: -166.995 Base-Backbone interact. energy: -0.000 local terms energy: -149.217901 where: bonds (distance) C4'-P energy: -21.964 bonds (distance) P-C4' energy: -21.661 flat angles C4'-P-C4' energy: -29.015 flat angles P-C4'-P energy: -26.337 tors. eta vs tors. theta energy: -50.240 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: 7, replica: 6 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -580.473327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.473327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.654306 (E_RNA) where: Base-Base interactions energy: -428.390 where: short stacking energy: -163.354 Base-Backbone interact. energy: -0.002 local terms energy: -152.262859 where: bonds (distance) C4'-P energy: -24.804 bonds (distance) P-C4' energy: -29.930 flat angles C4'-P-C4' energy: -31.199 flat angles P-C4'-P energy: -19.545 tors. eta vs tors. theta energy: -46.784 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -573.450792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.450792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.653286 (E_RNA) where: Base-Base interactions energy: -420.561 where: short stacking energy: -158.396 Base-Backbone interact. energy: -0.204 local terms energy: -152.888524 where: bonds (distance) C4'-P energy: -28.474 bonds (distance) P-C4' energy: -24.031 flat angles C4'-P-C4' energy: -30.377 flat angles P-C4'-P energy: -20.075 tors. eta vs tors. theta energy: -49.931 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: 9, replica: 7 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -555.295119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.295119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.899298 (E_RNA) where: Base-Base interactions energy: -418.412 where: short stacking energy: -164.780 Base-Backbone interact. energy: -0.001 local terms energy: -137.485702 where: bonds (distance) C4'-P energy: -21.061 bonds (distance) P-C4' energy: -27.247 flat angles C4'-P-C4' energy: -22.776 flat angles P-C4'-P energy: -19.132 tors. eta vs tors. theta energy: -47.270 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: 10, replica: 3 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -544.706109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.706109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.784665 (E_RNA) where: Base-Base interactions energy: -418.754 where: short stacking energy: -156.346 Base-Backbone interact. energy: -0.001 local terms energy: -134.230217 where: bonds (distance) C4'-P energy: -22.525 bonds (distance) P-C4' energy: -13.579 flat angles C4'-P-C4' energy: -27.384 flat angles P-C4'-P energy: -20.473 tors. eta vs tors. theta energy: -50.269 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 8.200 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -611.075688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.075688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.238259 (E_RNA) where: Base-Base interactions energy: -444.043 where: short stacking energy: -170.630 Base-Backbone interact. energy: -0.012 local terms energy: -167.183243 where: bonds (distance) C4'-P energy: -29.836 bonds (distance) P-C4' energy: -27.360 flat angles C4'-P-C4' energy: -33.253 flat angles P-C4'-P energy: -24.827 tors. eta vs tors. theta energy: -51.908 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: 393 Temperature: 0.950000 Total energy: -594.490817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.490817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.970532 (E_RNA) where: Base-Base interactions energy: -430.823 where: short stacking energy: -163.173 Base-Backbone interact. energy: -0.005 local terms energy: -164.142955 where: bonds (distance) C4'-P energy: -30.687 bonds (distance) P-C4' energy: -28.671 flat angles C4'-P-C4' energy: -33.332 flat angles P-C4'-P energy: -21.886 tors. eta vs tors. theta energy: -49.567 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -595.146204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.146204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.289042 (E_RNA) where: Base-Base interactions energy: -435.796 where: short stacking energy: -168.517 Base-Backbone interact. energy: -0.000 local terms energy: -159.492609 where: bonds (distance) C4'-P energy: -22.695 bonds (distance) P-C4' energy: -26.488 flat angles C4'-P-C4' energy: -32.539 flat angles P-C4'-P energy: -26.451 tors. eta vs tors. theta energy: -51.319 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: 8 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -594.456774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.456774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.823164 (E_RNA) where: Base-Base interactions energy: -440.582 where: short stacking energy: -169.214 Base-Backbone interact. energy: -0.001 local terms energy: -155.086997 where: bonds (distance) C4'-P energy: -25.482 bonds (distance) P-C4' energy: -22.221 flat angles C4'-P-C4' energy: -32.143 flat angles P-C4'-P energy: -24.284 tors. eta vs tors. theta energy: -50.956 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.847 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -578.695943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.695943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.077558 (E_RNA) where: Base-Base interactions energy: -423.873 where: short stacking energy: -159.445 Base-Backbone interact. energy: -0.001 local terms energy: -155.204111 where: bonds (distance) C4'-P energy: -28.299 bonds (distance) P-C4' energy: -27.040 flat angles C4'-P-C4' energy: -28.717 flat angles P-C4'-P energy: -22.793 tors. eta vs tors. theta energy: -48.355 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -575.359890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.359890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.727915 (E_RNA) where: Base-Base interactions energy: -433.351 where: short stacking energy: -164.576 Base-Backbone interact. energy: -0.007 local terms energy: -142.370041 where: bonds (distance) C4'-P energy: -24.071 bonds (distance) P-C4' energy: -21.019 flat angles C4'-P-C4' energy: -31.984 flat angles P-C4'-P energy: -16.044 tors. eta vs tors. theta energy: -49.252 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -571.056502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.056502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.667478 (E_RNA) where: Base-Base interactions energy: -418.238 where: short stacking energy: -164.847 Base-Backbone interact. energy: -0.010 local terms energy: -153.419029 where: bonds (distance) C4'-P energy: -25.178 bonds (distance) P-C4' energy: -26.549 flat angles C4'-P-C4' energy: -28.347 flat angles P-C4'-P energy: -23.778 tors. eta vs tors. theta energy: -49.567 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: 7 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -573.262598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.262598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.613106 (E_RNA) where: Base-Base interactions energy: -416.989 where: short stacking energy: -164.275 Base-Backbone interact. energy: -0.001 local terms energy: -156.623222 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -27.508 flat angles C4'-P-C4' energy: -30.123 flat angles P-C4'-P energy: -25.185 tors. eta vs tors. theta energy: -47.101 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: 4 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -554.445922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.445922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.667482 (E_RNA) where: Base-Base interactions energy: -423.202 where: short stacking energy: -164.230 Base-Backbone interact. energy: -0.012 local terms energy: -131.452909 where: bonds (distance) C4'-P energy: -16.235 bonds (distance) P-C4' energy: -12.534 flat angles C4'-P-C4' energy: -31.622 flat angles P-C4'-P energy: -22.485 tors. eta vs tors. theta energy: -48.577 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -557.866138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.866138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.246753 (E_RNA) where: Base-Base interactions energy: -406.283 where: short stacking energy: -153.547 Base-Backbone interact. energy: -0.001 local terms energy: -152.041636 where: bonds (distance) C4'-P energy: -21.519 bonds (distance) P-C4' energy: -27.005 flat angles C4'-P-C4' energy: -33.173 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -48.250 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -613.934013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.934013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.997567 (E_RNA) where: Base-Base interactions energy: -447.585 where: short stacking energy: -168.048 Base-Backbone interact. energy: -0.010 local terms energy: -166.719162 where: bonds (distance) C4'-P energy: -27.049 bonds (distance) P-C4' energy: -30.437 flat angles C4'-P-C4' energy: -33.092 flat angles P-C4'-P energy: -25.622 tors. eta vs tors. theta energy: -50.520 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.317 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -607.196792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.196792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.224288 (E_RNA) where: Base-Base interactions energy: -442.429 where: short stacking energy: -172.277 Base-Backbone interact. energy: -0.002 local terms energy: -164.793330 where: bonds (distance) C4'-P energy: -30.843 bonds (distance) P-C4' energy: -25.805 flat angles C4'-P-C4' energy: -32.627 flat angles P-C4'-P energy: -24.277 tors. eta vs tors. theta energy: -51.242 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -595.316835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.316835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.793595 (E_RNA) where: Base-Base interactions energy: -428.425 where: short stacking energy: -163.463 Base-Backbone interact. energy: -0.008 local terms energy: -167.360680 where: bonds (distance) C4'-P energy: -32.825 bonds (distance) P-C4' energy: -30.076 flat angles C4'-P-C4' energy: -30.729 flat angles P-C4'-P energy: -22.545 tors. eta vs tors. theta energy: -51.186 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: 4, replica: 9 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -584.698131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.698131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.181005 (E_RNA) where: Base-Base interactions energy: -433.329 where: short stacking energy: -166.595 Base-Backbone interact. energy: -0.126 local terms energy: -151.726241 where: bonds (distance) C4'-P energy: -22.400 bonds (distance) P-C4' energy: -25.398 flat angles C4'-P-C4' energy: -29.186 flat angles P-C4'-P energy: -23.949 tors. eta vs tors. theta energy: -50.794 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: 6 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -586.599171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.599171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.726294 (E_RNA) where: Base-Base interactions energy: -432.082 where: short stacking energy: -163.314 Base-Backbone interact. energy: -0.002 local terms energy: -154.641655 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -25.667 flat angles C4'-P-C4' energy: -28.535 flat angles P-C4'-P energy: -23.876 tors. eta vs tors. theta energy: -50.321 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -569.568352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.568352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.849771 (E_RNA) where: Base-Base interactions energy: -418.516 where: short stacking energy: -159.217 Base-Backbone interact. energy: -0.023 local terms energy: -151.311166 where: bonds (distance) C4'-P energy: -24.468 bonds (distance) P-C4' energy: -25.905 flat angles C4'-P-C4' energy: -30.077 flat angles P-C4'-P energy: -22.358 tors. eta vs tors. theta energy: -48.502 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -566.090193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.090193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.423687 (E_RNA) where: Base-Base interactions energy: -426.487 where: short stacking energy: -161.485 Base-Backbone interact. energy: -0.157 local terms energy: -139.780425 where: bonds (distance) C4'-P energy: -20.588 bonds (distance) P-C4' energy: -22.474 flat angles C4'-P-C4' energy: -28.163 flat angles P-C4'-P energy: -21.569 tors. eta vs tors. theta energy: -46.986 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: 5 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -564.212626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.212626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.434993 (E_RNA) where: Base-Base interactions energy: -427.001 where: short stacking energy: -164.143 Base-Backbone interact. energy: -0.001 local terms energy: -137.433701 where: bonds (distance) C4'-P energy: -25.937 bonds (distance) P-C4' energy: -9.289 flat angles C4'-P-C4' energy: -30.921 flat angles P-C4'-P energy: -21.561 tors. eta vs tors. theta energy: -49.726 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: 9, replica: 4 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -547.811827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.811827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.051396 (E_RNA) where: Base-Base interactions energy: -411.921 where: short stacking energy: -157.289 Base-Backbone interact. energy: -0.007 local terms energy: -136.122840 where: bonds (distance) C4'-P energy: -18.468 bonds (distance) P-C4' energy: -17.887 flat angles C4'-P-C4' energy: -32.101 flat angles P-C4'-P energy: -18.838 tors. eta vs tors. theta energy: -48.829 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -536.799437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.799437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.337854 (E_RNA) where: Base-Base interactions energy: -399.235 where: short stacking energy: -148.843 Base-Backbone interact. energy: -0.001 local terms energy: -138.101554 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -27.499 flat angles C4'-P-C4' energy: -26.282 flat angles P-C4'-P energy: -13.621 tors. eta vs tors. theta energy: -46.639 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -604.766821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.766821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.931634 (E_RNA) where: Base-Base interactions energy: -441.217 where: short stacking energy: -170.845 Base-Backbone interact. energy: -0.042 local terms energy: -164.467643 where: bonds (distance) C4'-P energy: -26.622 bonds (distance) P-C4' energy: -28.593 flat angles C4'-P-C4' energy: -32.645 flat angles P-C4'-P energy: -26.175 tors. eta vs tors. theta energy: -50.432 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.794 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -607.065711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.065711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.376383 (E_RNA) where: Base-Base interactions energy: -437.382 where: short stacking energy: -171.154 Base-Backbone interact. energy: -0.004 local terms energy: -170.499068 where: bonds (distance) C4'-P energy: -28.850 bonds (distance) P-C4' energy: -34.600 flat angles C4'-P-C4' energy: -32.573 flat angles P-C4'-P energy: -24.155 tors. eta vs tors. theta energy: -50.321 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.508 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -597.635000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.635000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.946592 (E_RNA) where: Base-Base interactions energy: -441.189 where: short stacking energy: -170.753 Base-Backbone interact. energy: -0.001 local terms energy: -156.756763 where: bonds (distance) C4'-P energy: -26.553 bonds (distance) P-C4' energy: -28.156 flat angles C4'-P-C4' energy: -29.329 flat angles P-C4'-P energy: -21.562 tors. eta vs tors. theta energy: -51.156 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: 395 Temperature: 1.050000 Total energy: -594.178525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.178525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.464112 (E_RNA) where: Base-Base interactions energy: -433.248 where: short stacking energy: -164.836 Base-Backbone interact. energy: -0.001 local terms energy: -161.215319 where: bonds (distance) C4'-P energy: -26.339 bonds (distance) P-C4' energy: -27.012 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -24.867 tors. eta vs tors. theta energy: -52.004 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: 9 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -570.521046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.521046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.956147 (E_RNA) where: Base-Base interactions energy: -422.100 where: short stacking energy: -161.811 Base-Backbone interact. energy: -0.042 local terms energy: -148.814420 where: bonds (distance) C4'-P energy: -26.922 bonds (distance) P-C4' energy: -20.562 flat angles C4'-P-C4' energy: -31.187 flat angles P-C4'-P energy: -21.923 tors. eta vs tors. theta energy: -48.221 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: 6, replica: 7 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -566.733126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.733126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.050873 (E_RNA) where: Base-Base interactions energy: -421.700 where: short stacking energy: -166.644 Base-Backbone interact. energy: -0.002 local terms energy: -145.348848 where: bonds (distance) C4'-P energy: -25.858 bonds (distance) P-C4' energy: -25.256 flat angles C4'-P-C4' energy: -27.431 flat angles P-C4'-P energy: -19.345 tors. eta vs tors. theta energy: -47.459 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: 2 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -566.097901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.097901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.292566 (E_RNA) where: Base-Base interactions energy: -426.410 where: short stacking energy: -159.011 Base-Backbone interact. energy: 0.223 local terms energy: -140.105947 where: bonds (distance) C4'-P energy: -16.961 bonds (distance) P-C4' energy: -29.452 flat angles C4'-P-C4' energy: -22.952 flat angles P-C4'-P energy: -20.964 tors. eta vs tors. theta energy: -49.777 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -565.806019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.806019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.165884 (E_RNA) where: Base-Base interactions energy: -426.784 where: short stacking energy: -162.911 Base-Backbone interact. energy: -0.003 local terms energy: -139.379194 where: bonds (distance) C4'-P energy: -17.238 bonds (distance) P-C4' energy: -22.263 flat angles C4'-P-C4' energy: -30.196 flat angles P-C4'-P energy: -20.937 tors. eta vs tors. theta energy: -48.744 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -559.960975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.960975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.517263 (E_RNA) where: Base-Base interactions energy: -407.481 where: short stacking energy: -159.536 Base-Backbone interact. energy: -0.230 local terms energy: -152.806958 where: bonds (distance) C4'-P energy: -23.874 bonds (distance) P-C4' energy: -27.889 flat angles C4'-P-C4' energy: -31.010 flat angles P-C4'-P energy: -19.733 tors. eta vs tors. theta energy: -50.300 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -554.366482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.366482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.937125 (E_RNA) where: Base-Base interactions energy: -408.366 where: short stacking energy: -150.492 Base-Backbone interact. energy: -0.001 local terms energy: -146.569693 where: bonds (distance) C4'-P energy: -17.372 bonds (distance) P-C4' energy: -27.484 flat angles C4'-P-C4' energy: -27.618 flat angles P-C4'-P energy: -25.311 tors. eta vs tors. theta energy: -48.785 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -608.543702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.543702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.773300 (E_RNA) where: Base-Base interactions energy: -443.649 where: short stacking energy: -170.139 Base-Backbone interact. energy: -0.616 local terms energy: -164.507885 where: bonds (distance) C4'-P energy: -26.135 bonds (distance) P-C4' energy: -28.191 flat angles C4'-P-C4' energy: -35.929 flat angles P-C4'-P energy: -24.818 tors. eta vs tors. theta energy: -49.436 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -612.913416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.913416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.940364 (E_RNA) where: Base-Base interactions energy: -448.303 where: short stacking energy: -174.144 Base-Backbone interact. energy: -0.001 local terms energy: -164.635673 where: bonds (distance) C4'-P energy: -27.411 bonds (distance) P-C4' energy: -27.294 flat angles C4'-P-C4' energy: -31.731 flat angles P-C4'-P energy: -28.349 tors. eta vs tors. theta energy: -49.851 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -592.967741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.967741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.107102 (E_RNA) where: Base-Base interactions energy: -430.376 where: short stacking energy: -167.759 Base-Backbone interact. energy: -0.017 local terms energy: -162.713702 where: bonds (distance) C4'-P energy: -29.849 bonds (distance) P-C4' energy: -27.430 flat angles C4'-P-C4' energy: -31.390 flat angles P-C4'-P energy: -23.772 tors. eta vs tors. theta energy: -50.273 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -595.819282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.819282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.219180 (E_RNA) where: Base-Base interactions energy: -429.900 where: short stacking energy: -168.394 Base-Backbone interact. energy: -0.000 local terms energy: -166.318274 where: bonds (distance) C4'-P energy: -28.801 bonds (distance) P-C4' energy: -31.097 flat angles C4'-P-C4' energy: -33.626 flat angles P-C4'-P energy: -23.280 tors. eta vs tors. theta energy: -49.515 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -574.786740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.786740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.982846 (E_RNA) where: Base-Base interactions energy: -426.778 where: short stacking energy: -157.696 Base-Backbone interact. energy: -0.577 local terms energy: -147.627129 where: bonds (distance) C4'-P energy: -24.461 bonds (distance) P-C4' energy: -25.627 flat angles C4'-P-C4' energy: -28.077 flat angles P-C4'-P energy: -22.051 tors. eta vs tors. theta energy: -47.412 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -564.688638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.688638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.776935 (E_RNA) where: Base-Base interactions energy: -424.130 where: short stacking energy: -158.158 Base-Backbone interact. energy: -0.576 local terms energy: -140.070000 where: bonds (distance) C4'-P energy: -20.989 bonds (distance) P-C4' energy: -27.170 flat angles C4'-P-C4' energy: -21.046 flat angles P-C4'-P energy: -21.059 tors. eta vs tors. theta energy: -49.805 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -554.354039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.354039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.674531 (E_RNA) where: Base-Base interactions energy: -415.826 where: short stacking energy: -159.342 Base-Backbone interact. energy: -0.042 local terms energy: -138.806993 where: bonds (distance) C4'-P energy: -14.648 bonds (distance) P-C4' energy: -24.758 flat angles C4'-P-C4' energy: -30.379 flat angles P-C4'-P energy: -21.868 tors. eta vs tors. theta energy: -47.154 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -562.133789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.133789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.518750 (E_RNA) where: Base-Base interactions energy: -419.494 where: short stacking energy: -159.248 Base-Backbone interact. energy: -0.131 local terms energy: -144.516926 where: bonds (distance) C4'-P energy: -20.601 bonds (distance) P-C4' energy: -29.254 flat angles C4'-P-C4' energy: -29.799 flat angles P-C4'-P energy: -14.708 tors. eta vs tors. theta energy: -50.154 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.623 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -553.575234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.575234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.938329 (E_RNA) where: Base-Base interactions energy: -418.777 where: short stacking energy: -161.894 Base-Backbone interact. energy: -0.337 local terms energy: -134.823844 where: bonds (distance) C4'-P energy: -24.002 bonds (distance) P-C4' energy: -21.092 flat angles C4'-P-C4' energy: -27.543 flat angles P-C4'-P energy: -15.626 tors. eta vs tors. theta energy: -46.561 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -533.892052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.892052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.502232 (E_RNA) where: Base-Base interactions energy: -400.631 where: short stacking energy: -143.716 Base-Backbone interact. energy: -0.002 local terms energy: -133.868457 where: bonds (distance) C4'-P energy: -19.790 bonds (distance) P-C4' energy: -23.846 flat angles C4'-P-C4' energy: -27.380 flat angles P-C4'-P energy: -14.979 tors. eta vs tors. theta energy: -47.875 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: 1, replica: 10 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -610.246207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.246207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.313474 (E_RNA) where: Base-Base interactions energy: -443.755 where: short stacking energy: -170.137 Base-Backbone interact. energy: -0.001 local terms energy: -166.777367 where: bonds (distance) C4'-P energy: -27.669 bonds (distance) P-C4' energy: -27.554 flat angles C4'-P-C4' energy: -32.816 flat angles P-C4'-P energy: -28.700 tors. eta vs tors. theta energy: -50.039 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -598.006397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.006397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.393179 (E_RNA) where: Base-Base interactions energy: -440.162 where: short stacking energy: -169.146 Base-Backbone interact. energy: -0.043 local terms energy: -158.187699 where: bonds (distance) C4'-P energy: -26.811 bonds (distance) P-C4' energy: -29.690 flat angles C4'-P-C4' energy: -26.294 flat angles P-C4'-P energy: -26.390 tors. eta vs tors. theta energy: -49.003 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: 1 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -589.120046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.120046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.710515 (E_RNA) where: Base-Base interactions energy: -428.809 where: short stacking energy: -166.664 Base-Backbone interact. energy: -0.009 local terms energy: -160.891845 where: bonds (distance) C4'-P energy: -32.068 bonds (distance) P-C4' energy: -23.722 flat angles C4'-P-C4' energy: -30.456 flat angles P-C4'-P energy: -25.495 tors. eta vs tors. theta energy: -49.152 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -591.519411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.519411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.838944 (E_RNA) where: Base-Base interactions energy: -428.978 where: short stacking energy: -168.874 Base-Backbone interact. energy: -0.004 local terms energy: -162.856489 where: bonds (distance) C4'-P energy: -31.708 bonds (distance) P-C4' energy: -26.221 flat angles C4'-P-C4' energy: -32.380 flat angles P-C4'-P energy: -23.099 tors. eta vs tors. theta energy: -49.448 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: 397 Temperature: 1.100000 Total energy: -596.627245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.627245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.666055 (E_RNA) where: Base-Base interactions energy: -437.434 where: short stacking energy: -171.844 Base-Backbone interact. energy: -0.001 local terms energy: -159.231078 where: bonds (distance) C4'-P energy: -24.406 bonds (distance) P-C4' energy: -27.041 flat angles C4'-P-C4' energy: -30.009 flat angles P-C4'-P energy: -26.736 tors. eta vs tors. theta energy: -51.039 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -575.996184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.996184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.291408 (E_RNA) where: Base-Base interactions energy: -424.797 where: short stacking energy: -165.820 Base-Backbone interact. energy: -0.053 local terms energy: -151.440921 where: bonds (distance) C4'-P energy: -24.425 bonds (distance) P-C4' energy: -22.549 flat angles C4'-P-C4' energy: -32.194 flat angles P-C4'-P energy: -21.476 tors. eta vs tors. theta energy: -50.796 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -556.781939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.781939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.460042 (E_RNA) where: Base-Base interactions energy: -414.839 where: short stacking energy: -157.988 Base-Backbone interact. energy: -0.003 local terms energy: -142.618284 where: bonds (distance) C4'-P energy: -18.960 bonds (distance) P-C4' energy: -24.934 flat angles C4'-P-C4' energy: -29.110 flat angles P-C4'-P energy: -21.481 tors. eta vs tors. theta energy: -48.133 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: 2 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -567.330071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.330071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.642563 (E_RNA) where: Base-Base interactions energy: -424.920 where: short stacking energy: -161.341 Base-Backbone interact. energy: 0.078 local terms energy: -143.495274 where: bonds (distance) C4'-P energy: -19.696 bonds (distance) P-C4' energy: -26.464 flat angles C4'-P-C4' energy: -26.999 flat angles P-C4'-P energy: -20.984 tors. eta vs tors. theta energy: -49.352 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.695 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -555.461550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.461550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.814623 (E_RNA) where: Base-Base interactions energy: -411.454 where: short stacking energy: -158.741 Base-Backbone interact. energy: -0.001 local terms energy: -145.041498 where: bonds (distance) C4'-P energy: -20.791 bonds (distance) P-C4' energy: -29.194 flat angles C4'-P-C4' energy: -24.829 flat angles P-C4'-P energy: -19.858 tors. eta vs tors. theta energy: -50.370 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.682 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -548.745973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.745973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.311566 (E_RNA) where: Base-Base interactions energy: -416.976 where: short stacking energy: -157.522 Base-Backbone interact. energy: -0.011 local terms energy: -132.325255 where: bonds (distance) C4'-P energy: -27.200 bonds (distance) P-C4' energy: -17.836 flat angles C4'-P-C4' energy: -25.608 flat angles P-C4'-P energy: -13.892 tors. eta vs tors. theta energy: -47.789 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -606.271554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.271554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.533104 (E_RNA) where: Base-Base interactions energy: -441.494 where: short stacking energy: -171.233 Base-Backbone interact. energy: 0.773 local terms energy: -165.812230 where: bonds (distance) C4'-P energy: -34.283 bonds (distance) P-C4' energy: -29.740 flat angles C4'-P-C4' energy: -32.030 flat angles P-C4'-P energy: -21.313 tors. eta vs tors. theta energy: -48.445 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: 10 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -604.868079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.868079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.080477 (E_RNA) where: Base-Base interactions energy: -442.071 where: short stacking energy: -172.710 Base-Backbone interact. energy: -0.002 local terms energy: -163.007846 where: bonds (distance) C4'-P energy: -29.116 bonds (distance) P-C4' energy: -27.036 flat angles C4'-P-C4' energy: -32.611 flat angles P-C4'-P energy: -23.829 tors. eta vs tors. theta energy: -50.415 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: 9 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -592.764168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.764168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.917983 (E_RNA) where: Base-Base interactions energy: -436.176 where: short stacking energy: -165.581 Base-Backbone interact. energy: -0.006 local terms energy: -156.735866 where: bonds (distance) C4'-P energy: -22.577 bonds (distance) P-C4' energy: -27.727 flat angles C4'-P-C4' energy: -32.021 flat angles P-C4'-P energy: -24.257 tors. eta vs tors. theta energy: -50.154 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: 1 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -581.583774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.583774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.801597 (E_RNA) where: Base-Base interactions energy: -427.696 where: short stacking energy: -163.388 Base-Backbone interact. energy: 2.631 local terms energy: -156.736342 where: bonds (distance) C4'-P energy: -27.638 bonds (distance) P-C4' energy: -29.032 flat angles C4'-P-C4' energy: -30.887 flat angles P-C4'-P energy: -20.555 tors. eta vs tors. theta energy: -48.624 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: 5, replica: 7 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -583.381198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.381198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.730770 (E_RNA) where: Base-Base interactions energy: -431.954 where: short stacking energy: -160.615 Base-Backbone interact. energy: -0.003 local terms energy: -151.774460 where: bonds (distance) C4'-P energy: -21.860 bonds (distance) P-C4' energy: -26.727 flat angles C4'-P-C4' energy: -33.626 flat angles P-C4'-P energy: -21.991 tors. eta vs tors. theta energy: -47.570 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: 6 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -567.182250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.182250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.498607 (E_RNA) where: Base-Base interactions energy: -419.583 where: short stacking energy: -163.307 Base-Backbone interact. energy: -0.002 local terms energy: -147.913522 where: bonds (distance) C4'-P energy: -18.297 bonds (distance) P-C4' energy: -24.554 flat angles C4'-P-C4' energy: -30.663 flat angles P-C4'-P energy: -25.135 tors. eta vs tors. theta energy: -49.263 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: 2 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -562.948068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.948068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.484623 (E_RNA) where: Base-Base interactions energy: -410.682 where: short stacking energy: -153.899 Base-Backbone interact. energy: -0.271 local terms energy: -152.531253 where: bonds (distance) C4'-P energy: -23.201 bonds (distance) P-C4' energy: -27.088 flat angles C4'-P-C4' energy: -31.912 flat angles P-C4'-P energy: -21.982 tors. eta vs tors. theta energy: -48.348 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -560.909709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.909709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.552167 (E_RNA) where: Base-Base interactions energy: -418.137 where: short stacking energy: -164.378 Base-Backbone interact. energy: -0.001 local terms energy: -143.413708 where: bonds (distance) C4'-P energy: -21.519 bonds (distance) P-C4' energy: -25.901 flat angles C4'-P-C4' energy: -27.405 flat angles P-C4'-P energy: -20.452 tors. eta vs tors. theta energy: -48.137 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: 4 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -556.695897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.695897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.055882 (E_RNA) where: Base-Base interactions energy: -409.466 where: short stacking energy: -152.638 Base-Backbone interact. energy: -0.018 local terms energy: -147.571467 where: bonds (distance) C4'-P energy: -25.564 bonds (distance) P-C4' energy: -26.893 flat angles C4'-P-C4' energy: -27.447 flat angles P-C4'-P energy: -18.316 tors. eta vs tors. theta energy: -49.351 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: 3 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -567.997667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.997667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.480756 (E_RNA) where: Base-Base interactions energy: -423.759 where: short stacking energy: -162.930 Base-Backbone interact. energy: -0.156 local terms energy: -144.565477 where: bonds (distance) C4'-P energy: -23.423 bonds (distance) P-C4' energy: -21.941 flat angles C4'-P-C4' energy: -28.406 flat angles P-C4'-P energy: -20.540 tors. eta vs tors. theta energy: -50.256 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: 8 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -615.709719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.709719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.954807 (E_RNA) where: Base-Base interactions energy: -451.654 where: short stacking energy: -176.205 Base-Backbone interact. energy: -0.000 local terms energy: -165.371256 where: bonds (distance) C4'-P energy: -25.629 bonds (distance) P-C4' energy: -27.736 flat angles C4'-P-C4' energy: -35.694 flat angles P-C4'-P energy: -27.007 tors. eta vs tors. theta energy: -49.306 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.070 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -597.098393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.098393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.315662 (E_RNA) where: Base-Base interactions energy: -435.185 where: short stacking energy: -167.526 Base-Backbone interact. energy: 0.149 local terms energy: -162.280083 where: bonds (distance) C4'-P energy: -29.304 bonds (distance) P-C4' energy: -30.887 flat angles C4'-P-C4' energy: -30.594 flat angles P-C4'-P energy: -22.871 tors. eta vs tors. theta energy: -48.625 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -582.891039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.891039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.960402 (E_RNA) where: Base-Base interactions energy: -433.324 where: short stacking energy: -164.036 Base-Backbone interact. energy: -0.012 local terms energy: -149.624373 where: bonds (distance) C4'-P energy: -25.455 bonds (distance) P-C4' energy: -23.112 flat angles C4'-P-C4' energy: -32.058 flat angles P-C4'-P energy: -20.216 tors. eta vs tors. theta energy: -48.783 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -583.328009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.328009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.528332 (E_RNA) where: Base-Base interactions energy: -433.509 where: short stacking energy: -168.286 Base-Backbone interact. energy: -0.003 local terms energy: -150.016721 where: bonds (distance) C4'-P energy: -23.267 bonds (distance) P-C4' energy: -24.747 flat angles C4'-P-C4' energy: -29.329 flat angles P-C4'-P energy: -21.120 tors. eta vs tors. theta energy: -51.553 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: 399 Temperature: 1.100000 Total energy: -576.168729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.168729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.429271 (E_RNA) where: Base-Base interactions energy: -426.197 where: short stacking energy: -162.701 Base-Backbone interact. energy: -0.004 local terms energy: -150.228204 where: bonds (distance) C4'-P energy: -26.895 bonds (distance) P-C4' energy: -22.302 flat angles C4'-P-C4' energy: -29.311 flat angles P-C4'-P energy: -23.374 tors. eta vs tors. theta energy: -48.345 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -575.490857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.490857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.854931 (E_RNA) where: Base-Base interactions energy: -419.246 where: short stacking energy: -164.048 Base-Backbone interact. energy: -0.023 local terms energy: -157.189684 where: bonds (distance) C4'-P energy: -22.507 bonds (distance) P-C4' energy: -28.237 flat angles C4'-P-C4' energy: -33.154 flat angles P-C4'-P energy: -25.650 tors. eta vs tors. theta energy: -47.642 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.603 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -575.382402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.382402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.961988 (E_RNA) where: Base-Base interactions energy: -416.051 where: short stacking energy: -165.321 Base-Backbone interact. energy: -0.001 local terms energy: -159.910526 where: bonds (distance) C4'-P energy: -25.961 bonds (distance) P-C4' energy: -27.323 flat angles C4'-P-C4' energy: -33.981 flat angles P-C4'-P energy: -23.454 tors. eta vs tors. theta energy: -49.192 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: 4 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -560.211816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.211816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.953594 (E_RNA) where: Base-Base interactions energy: -404.130 where: short stacking energy: -155.253 Base-Backbone interact. energy: -0.000 local terms energy: -156.822967 where: bonds (distance) C4'-P energy: -28.331 bonds (distance) P-C4' energy: -25.678 flat angles C4'-P-C4' energy: -33.265 flat angles P-C4'-P energy: -21.084 tors. eta vs tors. theta energy: -48.464 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: 5 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -557.969339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.969339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.261284 (E_RNA) where: Base-Base interactions energy: -414.365 where: short stacking energy: -162.080 Base-Backbone interact. energy: -0.001 local terms energy: -143.895630 where: bonds (distance) C4'-P energy: -25.438 bonds (distance) P-C4' energy: -14.614 flat angles C4'-P-C4' energy: -31.111 flat angles P-C4'-P energy: -22.025 tors. eta vs tors. theta energy: -50.707 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: 3 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -560.003990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.003990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.319382 (E_RNA) where: Base-Base interactions energy: -427.132 where: short stacking energy: -162.931 Base-Backbone interact. energy: -0.242 local terms energy: -132.945898 where: bonds (distance) C4'-P energy: -14.003 bonds (distance) P-C4' energy: -18.630 flat angles C4'-P-C4' energy: -32.308 flat angles P-C4'-P energy: -20.987 tors. eta vs tors. theta energy: -47.018 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: 1, replica: 9 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -596.519008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.519008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.783781 (E_RNA) where: Base-Base interactions energy: -441.058 where: short stacking energy: -165.367 Base-Backbone interact. energy: -0.634 local terms energy: -155.091664 where: bonds (distance) C4'-P energy: -27.660 bonds (distance) P-C4' energy: -30.477 flat angles C4'-P-C4' energy: -31.115 flat angles P-C4'-P energy: -17.856 tors. eta vs tors. theta energy: -47.984 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: 8 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -608.273355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.273355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.368498 (E_RNA) where: Base-Base interactions energy: -445.136 where: short stacking energy: -171.946 Base-Backbone interact. energy: -0.006 local terms energy: -164.623888 where: bonds (distance) C4'-P energy: -28.779 bonds (distance) P-C4' energy: -27.200 flat angles C4'-P-C4' energy: -33.163 flat angles P-C4'-P energy: -24.097 tors. eta vs tors. theta energy: -51.384 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.398 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -603.657229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.657229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.909287 (E_RNA) where: Base-Base interactions energy: -442.570 where: short stacking energy: -171.535 Base-Backbone interact. energy: -0.005 local terms energy: -161.334105 where: bonds (distance) C4'-P energy: -25.036 bonds (distance) P-C4' energy: -26.602 flat angles C4'-P-C4' energy: -33.074 flat angles P-C4'-P energy: -27.036 tors. eta vs tors. theta energy: -49.587 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -588.550211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.550211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.825191 (E_RNA) where: Base-Base interactions energy: -434.539 where: short stacking energy: -167.849 Base-Backbone interact. energy: -0.247 local terms energy: -154.039211 where: bonds (distance) C4'-P energy: -23.308 bonds (distance) P-C4' energy: -25.055 flat angles C4'-P-C4' energy: -34.983 flat angles P-C4'-P energy: -21.066 tors. eta vs tors. theta energy: -49.627 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: 2 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -575.155676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.155676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.418544 (E_RNA) where: Base-Base interactions energy: -427.648 where: short stacking energy: -161.519 Base-Backbone interact. energy: -0.002 local terms energy: -148.354606 where: bonds (distance) C4'-P energy: -23.058 bonds (distance) P-C4' energy: -22.344 flat angles C4'-P-C4' energy: -31.204 flat angles P-C4'-P energy: -24.968 tors. eta vs tors. theta energy: -46.781 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.586 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -575.427848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.427848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.612433 (E_RNA) where: Base-Base interactions energy: -427.466 where: short stacking energy: -167.446 Base-Backbone interact. energy: -0.168 local terms energy: -147.977795 where: bonds (distance) C4'-P energy: -19.933 bonds (distance) P-C4' energy: -27.694 flat angles C4'-P-C4' energy: -31.700 flat angles P-C4'-P energy: -18.984 tors. eta vs tors. theta energy: -49.666 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -559.505754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.505754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.954659 (E_RNA) where: Base-Base interactions energy: -419.591 where: short stacking energy: -158.947 Base-Backbone interact. energy: -0.002 local terms energy: -140.361328 where: bonds (distance) C4'-P energy: -16.646 bonds (distance) P-C4' energy: -24.473 flat angles C4'-P-C4' energy: -30.832 flat angles P-C4'-P energy: -19.425 tors. eta vs tors. theta energy: -48.986 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: 8, replica: 6 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -570.344525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.344525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.855924 (E_RNA) where: Base-Base interactions energy: -423.624 where: short stacking energy: -161.492 Base-Backbone interact. energy: -0.000 local terms energy: -147.231997 where: bonds (distance) C4'-P energy: -18.729 bonds (distance) P-C4' energy: -25.510 flat angles C4'-P-C4' energy: -30.285 flat angles P-C4'-P energy: -23.759 tors. eta vs tors. theta energy: -48.949 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: 5 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -564.067978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.067978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.677913 (E_RNA) where: Base-Base interactions energy: -415.520 where: short stacking energy: -162.817 Base-Backbone interact. energy: -0.003 local terms energy: -149.154827 where: bonds (distance) C4'-P energy: -26.723 bonds (distance) P-C4' energy: -22.969 flat angles C4'-P-C4' energy: -27.476 flat angles P-C4'-P energy: -22.863 tors. eta vs tors. theta energy: -49.124 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: 3 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -551.262487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.262487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.805347 (E_RNA) where: Base-Base interactions energy: -414.891 where: short stacking energy: -159.376 Base-Backbone interact. energy: -0.001 local terms energy: -138.024953 where: bonds (distance) C4'-P energy: -20.213 bonds (distance) P-C4' energy: -16.553 flat angles C4'-P-C4' energy: -32.480 flat angles P-C4'-P energy: -22.745 tors. eta vs tors. theta energy: -46.034 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.111 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -600.243306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.243306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.486046 (E_RNA) where: Base-Base interactions energy: -432.428 where: short stacking energy: -166.956 Base-Backbone interact. energy: -0.002 local terms energy: -168.056305 where: bonds (distance) C4'-P energy: -32.077 bonds (distance) P-C4' energy: -29.119 flat angles C4'-P-C4' energy: -32.655 flat angles P-C4'-P energy: -23.793 tors. eta vs tors. theta energy: -50.413 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: 7 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -598.765988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.765988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.856479 (E_RNA) where: Base-Base interactions energy: -445.625 where: short stacking energy: -168.519 Base-Backbone interact. energy: -0.004 local terms energy: -153.227902 where: bonds (distance) C4'-P energy: -25.871 bonds (distance) P-C4' energy: -27.273 flat angles C4'-P-C4' energy: -29.788 flat angles P-C4'-P energy: -20.888 tors. eta vs tors. theta energy: -49.408 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -604.379898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.379898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.421045 (E_RNA) where: Base-Base interactions energy: -440.121 where: short stacking energy: -167.946 Base-Backbone interact. energy: -0.001 local terms energy: -165.756145 where: bonds (distance) C4'-P energy: -27.562 bonds (distance) P-C4' energy: -32.055 flat angles C4'-P-C4' energy: -31.817 flat angles P-C4'-P energy: -24.074 tors. eta vs tors. theta energy: -50.248 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.456 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -588.392953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.392953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.482431 (E_RNA) where: Base-Base interactions energy: -437.251 where: short stacking energy: -167.131 Base-Backbone interact. energy: -0.001 local terms energy: -151.230864 where: bonds (distance) C4'-P energy: -26.113 bonds (distance) P-C4' energy: -21.735 flat angles C4'-P-C4' energy: -30.366 flat angles P-C4'-P energy: -22.256 tors. eta vs tors. theta energy: -50.761 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: 10 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -581.212136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.212136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.319585 (E_RNA) where: Base-Base interactions energy: -419.327 where: short stacking energy: -157.056 Base-Backbone interact. energy: -0.001 local terms energy: -162.437951 where: bonds (distance) C4'-P energy: -31.940 bonds (distance) P-C4' energy: -28.451 flat angles C4'-P-C4' energy: -29.414 flat angles P-C4'-P energy: -24.059 tors. eta vs tors. theta energy: -48.574 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.446 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -568.652016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.652016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.099598 (E_RNA) where: Base-Base interactions energy: -414.295 where: short stacking energy: -155.977 Base-Backbone interact. energy: -0.165 local terms energy: -154.639301 where: bonds (distance) C4'-P energy: -22.451 bonds (distance) P-C4' energy: -30.804 flat angles C4'-P-C4' energy: -28.855 flat angles P-C4'-P energy: -22.001 tors. eta vs tors. theta energy: -50.528 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: 401 Temperature: 1.200000 Total energy: -562.077812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.077812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.366477 (E_RNA) where: Base-Base interactions energy: -420.597 where: short stacking energy: -157.852 Base-Backbone interact. energy: -0.031 local terms energy: -141.738382 where: bonds (distance) C4'-P energy: -23.796 bonds (distance) P-C4' energy: -24.073 flat angles C4'-P-C4' energy: -29.126 flat angles P-C4'-P energy: -19.379 tors. eta vs tors. theta energy: -45.365 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -581.784349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.784349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.058579 (E_RNA) where: Base-Base interactions energy: -419.046 where: short stacking energy: -162.118 Base-Backbone interact. energy: -0.000 local terms energy: -163.012489 where: bonds (distance) C4'-P energy: -27.407 bonds (distance) P-C4' energy: -27.515 flat angles C4'-P-C4' energy: -31.865 flat angles P-C4'-P energy: -26.125 tors. eta vs tors. theta energy: -50.101 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: 6 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -551.834677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.834677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.168911 (E_RNA) where: Base-Base interactions energy: -413.508 where: short stacking energy: -157.457 Base-Backbone interact. energy: -0.001 local terms energy: -138.660446 where: bonds (distance) C4'-P energy: -10.260 bonds (distance) P-C4' energy: -25.163 flat angles C4'-P-C4' energy: -33.560 flat angles P-C4'-P energy: -21.750 tors. eta vs tors. theta energy: -47.928 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -543.010869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.010869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.446067 (E_RNA) where: Base-Base interactions energy: -406.472 where: short stacking energy: -155.989 Base-Backbone interact. energy: -0.007 local terms energy: -137.070269 where: bonds (distance) C4'-P energy: -12.964 bonds (distance) P-C4' energy: -23.901 flat angles C4'-P-C4' energy: -33.263 flat angles P-C4'-P energy: -20.372 tors. eta vs tors. theta energy: -46.570 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -603.469726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.469726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.586575 (E_RNA) where: Base-Base interactions energy: -445.472 where: short stacking energy: -171.490 Base-Backbone interact. energy: -0.001 local terms energy: -158.113958 where: bonds (distance) C4'-P energy: -27.343 bonds (distance) P-C4' energy: -22.100 flat angles C4'-P-C4' energy: -35.080 flat angles P-C4'-P energy: -24.085 tors. eta vs tors. theta energy: -49.506 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -596.706715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.706715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.783387 (E_RNA) where: Base-Base interactions energy: -436.333 where: short stacking energy: -170.632 Base-Backbone interact. energy: -0.002 local terms energy: -160.448597 where: bonds (distance) C4'-P energy: -26.599 bonds (distance) P-C4' energy: -26.521 flat angles C4'-P-C4' energy: -30.754 flat angles P-C4'-P energy: -26.466 tors. eta vs tors. theta energy: -50.109 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -591.228774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.228774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.313645 (E_RNA) where: Base-Base interactions energy: -433.142 where: short stacking energy: -169.798 Base-Backbone interact. energy: -0.004 local terms energy: -158.273599 where: bonds (distance) C4'-P energy: -23.941 bonds (distance) P-C4' energy: -27.908 flat angles C4'-P-C4' energy: -31.202 flat angles P-C4'-P energy: -25.015 tors. eta vs tors. theta energy: -50.208 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -588.602370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.602370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.884151 (E_RNA) where: Base-Base interactions energy: -441.529 where: short stacking energy: -169.377 Base-Backbone interact. energy: -0.000 local terms energy: -147.354464 where: bonds (distance) C4'-P energy: -19.512 bonds (distance) P-C4' energy: -22.887 flat angles C4'-P-C4' energy: -34.309 flat angles P-C4'-P energy: -20.793 tors. eta vs tors. theta energy: -49.854 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: 1 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -586.488685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.488685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.760059 (E_RNA) where: Base-Base interactions energy: -442.586 where: short stacking energy: -174.804 Base-Backbone interact. energy: -0.003 local terms energy: -144.171139 where: bonds (distance) C4'-P energy: -18.521 bonds (distance) P-C4' energy: -28.535 flat angles C4'-P-C4' energy: -28.366 flat angles P-C4'-P energy: -21.130 tors. eta vs tors. theta energy: -47.620 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: 10 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -574.327111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.327111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.603421 (E_RNA) where: Base-Base interactions energy: -423.038 where: short stacking energy: -164.023 Base-Backbone interact. energy: -0.002 local terms energy: -151.563045 where: bonds (distance) C4'-P energy: -23.290 bonds (distance) P-C4' energy: -25.695 flat angles C4'-P-C4' energy: -29.964 flat angles P-C4'-P energy: -23.510 tors. eta vs tors. theta energy: -49.104 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -572.745242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.745242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.874325 (E_RNA) where: Base-Base interactions energy: -425.087 where: short stacking energy: -158.980 Base-Backbone interact. energy: 0.634 local terms energy: -148.420937 where: bonds (distance) C4'-P energy: -26.578 bonds (distance) P-C4' energy: -24.547 flat angles C4'-P-C4' energy: -31.227 flat angles P-C4'-P energy: -17.853 tors. eta vs tors. theta energy: -48.215 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -557.238615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.238615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.434344 (E_RNA) where: Base-Base interactions energy: -418.796 where: short stacking energy: -160.173 Base-Backbone interact. energy: -0.294 local terms energy: -138.344925 where: bonds (distance) C4'-P energy: -22.195 bonds (distance) P-C4' energy: -24.189 flat angles C4'-P-C4' energy: -25.967 flat angles P-C4'-P energy: -17.829 tors. eta vs tors. theta energy: -48.166 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: 3 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -551.504236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.504236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.713365 (E_RNA) where: Base-Base interactions energy: -405.945 where: short stacking energy: -157.227 Base-Backbone interact. energy: -0.011 local terms energy: -146.864537 where: bonds (distance) C4'-P energy: -21.877 bonds (distance) P-C4' energy: -25.904 flat angles C4'-P-C4' energy: -32.244 flat angles P-C4'-P energy: -19.108 tors. eta vs tors. theta energy: -47.732 Dist. restrs. and SS energy: 1.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -555.016101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.016101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.263296 (E_RNA) where: Base-Base interactions energy: -415.094 where: short stacking energy: -158.387 Base-Backbone interact. energy: -0.239 local terms energy: -139.930481 where: bonds (distance) C4'-P energy: -23.942 bonds (distance) P-C4' energy: -25.668 flat angles C4'-P-C4' energy: -22.869 flat angles P-C4'-P energy: -19.796 tors. eta vs tors. theta energy: -47.655 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -600.371114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.371114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.462775 (E_RNA) where: Base-Base interactions energy: -436.731 where: short stacking energy: -169.610 Base-Backbone interact. energy: -0.000 local terms energy: -163.731738 where: bonds (distance) C4'-P energy: -26.074 bonds (distance) P-C4' energy: -31.383 flat angles C4'-P-C4' energy: -32.210 flat angles P-C4'-P energy: -22.284 tors. eta vs tors. theta energy: -51.781 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -602.286527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.286527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.709628 (E_RNA) where: Base-Base interactions energy: -439.792 where: short stacking energy: -168.563 Base-Backbone interact. energy: -0.158 local terms energy: -162.967292 where: bonds (distance) C4'-P energy: -28.517 bonds (distance) P-C4' energy: -27.043 flat angles C4'-P-C4' energy: -32.372 flat angles P-C4'-P energy: -23.494 tors. eta vs tors. theta energy: -51.540 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -592.660151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.660151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.794876 (E_RNA) where: Base-Base interactions energy: -443.869 where: short stacking energy: -173.426 Base-Backbone interact. energy: -0.212 local terms energy: -148.713574 where: bonds (distance) C4'-P energy: -24.307 bonds (distance) P-C4' energy: -21.553 flat angles C4'-P-C4' energy: -31.745 flat angles P-C4'-P energy: -19.682 tors. eta vs tors. theta energy: -51.427 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: 1 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -585.523509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.523509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.703509 (E_RNA) where: Base-Base interactions energy: -436.648 where: short stacking energy: -169.439 Base-Backbone interact. energy: -0.075 local terms energy: -148.980844 where: bonds (distance) C4'-P energy: -18.653 bonds (distance) P-C4' energy: -25.832 flat angles C4'-P-C4' energy: -28.663 flat angles P-C4'-P energy: -26.543 tors. eta vs tors. theta energy: -49.290 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: 8 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -587.069606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.069606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.387238 (E_RNA) where: Base-Base interactions energy: -430.701 where: short stacking energy: -165.814 Base-Backbone interact. energy: -0.412 local terms energy: -156.274566 where: bonds (distance) C4'-P energy: -20.953 bonds (distance) P-C4' energy: -26.195 flat angles C4'-P-C4' energy: -35.145 flat angles P-C4'-P energy: -22.121 tors. eta vs tors. theta energy: -51.860 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: 6, replica: 5 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -573.901658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.901658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.333663 (E_RNA) where: Base-Base interactions energy: -417.166 where: short stacking energy: -162.925 Base-Backbone interact. energy: -0.000 local terms energy: -157.167103 where: bonds (distance) C4'-P energy: -25.390 bonds (distance) P-C4' energy: -28.836 flat angles C4'-P-C4' energy: -31.545 flat angles P-C4'-P energy: -23.004 tors. eta vs tors. theta energy: -48.393 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -579.567386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.567386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.897977 (E_RNA) where: Base-Base interactions energy: -424.406 where: short stacking energy: -160.476 Base-Backbone interact. energy: -0.009 local terms energy: -155.483227 where: bonds (distance) C4'-P energy: -26.958 bonds (distance) P-C4' energy: -29.438 flat angles C4'-P-C4' energy: -29.381 flat angles P-C4'-P energy: -24.519 tors. eta vs tors. theta energy: -45.188 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: 4 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -561.831765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.831765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.042143 (E_RNA) where: Base-Base interactions energy: -418.582 where: short stacking energy: -156.187 Base-Backbone interact. energy: -0.233 local terms energy: -143.227354 where: bonds (distance) C4'-P energy: -23.337 bonds (distance) P-C4' energy: -26.097 flat angles C4'-P-C4' energy: -28.509 flat angles P-C4'-P energy: -16.600 tors. eta vs tors. theta energy: -48.685 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -559.955326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.955326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.283127 (E_RNA) where: Base-Base interactions energy: -422.828 where: short stacking energy: -161.159 Base-Backbone interact. energy: -0.023 local terms energy: -137.432674 where: bonds (distance) C4'-P energy: -16.978 bonds (distance) P-C4' energy: -22.387 flat angles C4'-P-C4' energy: -29.626 flat angles P-C4'-P energy: -21.968 tors. eta vs tors. theta energy: -46.474 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: 10, replica: 6 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -572.658327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.658327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.835310 (E_RNA) where: Base-Base interactions energy: -427.860 where: short stacking energy: -166.338 Base-Backbone interact. energy: -0.213 local terms energy: -144.762632 where: bonds (distance) C4'-P energy: -19.113 bonds (distance) P-C4' energy: -19.313 flat angles C4'-P-C4' energy: -30.671 flat angles P-C4'-P energy: -26.425 tors. eta vs tors. theta energy: -49.239 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: 1, replica: 2 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -605.185396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.185396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.423437 (E_RNA) where: Base-Base interactions energy: -444.797 where: short stacking energy: -168.212 Base-Backbone interact. energy: -0.001 local terms energy: -160.625240 where: bonds (distance) C4'-P energy: -22.116 bonds (distance) P-C4' energy: -29.627 flat angles C4'-P-C4' energy: -36.278 flat angles P-C4'-P energy: -22.162 tors. eta vs tors. theta energy: -50.443 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: 9 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -594.288312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.288312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.329963 (E_RNA) where: Base-Base interactions energy: -433.790 where: short stacking energy: -165.462 Base-Backbone interact. energy: -0.106 local terms energy: -160.434739 where: bonds (distance) C4'-P energy: -23.817 bonds (distance) P-C4' energy: -31.977 flat angles C4'-P-C4' energy: -31.052 flat angles P-C4'-P energy: -22.807 tors. eta vs tors. theta energy: -50.781 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -587.038825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.038825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.748431 (E_RNA) where: Base-Base interactions energy: -431.045 where: short stacking energy: -170.150 Base-Backbone interact. energy: -0.021 local terms energy: -156.682300 where: bonds (distance) C4'-P energy: -25.477 bonds (distance) P-C4' energy: -28.724 flat angles C4'-P-C4' energy: -30.832 flat angles P-C4'-P energy: -21.841 tors. eta vs tors. theta energy: -49.808 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: 4, replica: 7 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -598.053623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.053623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.108056 (E_RNA) where: Base-Base interactions energy: -446.091 where: short stacking energy: -174.361 Base-Backbone interact. energy: -0.000 local terms energy: -152.016390 where: bonds (distance) C4'-P energy: -25.010 bonds (distance) P-C4' energy: -21.324 flat angles C4'-P-C4' energy: -31.710 flat angles P-C4'-P energy: -23.389 tors. eta vs tors. theta energy: -50.584 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -593.028582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.028582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.200784 (E_RNA) where: Base-Base interactions energy: -435.100 where: short stacking energy: -166.170 Base-Backbone interact. energy: -0.001 local terms energy: -158.099781 where: bonds (distance) C4'-P energy: -25.540 bonds (distance) P-C4' energy: -24.929 flat angles C4'-P-C4' energy: -32.757 flat angles P-C4'-P energy: -26.352 tors. eta vs tors. theta energy: -48.522 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -576.584008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.584008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.862657 (E_RNA) where: Base-Base interactions energy: -417.860 where: short stacking energy: -157.454 Base-Backbone interact. energy: -0.002 local terms energy: -159.000336 where: bonds (distance) C4'-P energy: -27.985 bonds (distance) P-C4' energy: -31.191 flat angles C4'-P-C4' energy: -29.132 flat angles P-C4'-P energy: -21.980 tors. eta vs tors. theta energy: -48.711 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -553.572007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.572007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.695473 (E_RNA) where: Base-Base interactions energy: -410.960 where: short stacking energy: -153.118 Base-Backbone interact. energy: -0.031 local terms energy: -142.705218 where: bonds (distance) C4'-P energy: -25.099 bonds (distance) P-C4' energy: -21.833 flat angles C4'-P-C4' energy: -27.760 flat angles P-C4'-P energy: -18.127 tors. eta vs tors. theta energy: -49.885 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -565.482429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.482429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.071862 (E_RNA) where: Base-Base interactions energy: -412.304 where: short stacking energy: -159.809 Base-Backbone interact. energy: -0.007 local terms energy: -153.760860 where: bonds (distance) C4'-P energy: -25.766 bonds (distance) P-C4' energy: -22.536 flat angles C4'-P-C4' energy: -30.690 flat angles P-C4'-P energy: -23.807 tors. eta vs tors. theta energy: -50.962 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: 9, replica: 6 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -555.809001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.809001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.880181 (E_RNA) where: Base-Base interactions energy: -417.701 where: short stacking energy: -158.986 Base-Backbone interact. energy: -0.001 local terms energy: -138.177793 where: bonds (distance) C4'-P energy: -21.316 bonds (distance) P-C4' energy: -20.099 flat angles C4'-P-C4' energy: -26.737 flat angles P-C4'-P energy: -20.742 tors. eta vs tors. theta energy: -49.284 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -556.077527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.077527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.458438 (E_RNA) where: Base-Base interactions energy: -422.523 where: short stacking energy: -160.411 Base-Backbone interact. energy: -0.002 local terms energy: -133.933214 where: bonds (distance) C4'-P energy: -20.950 bonds (distance) P-C4' energy: -20.513 flat angles C4'-P-C4' energy: -28.466 flat angles P-C4'-P energy: -13.243 tors. eta vs tors. theta energy: -50.761 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: 1, replica: 2 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -609.884398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.884398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.103286 (E_RNA) where: Base-Base interactions energy: -440.160 where: short stacking energy: -171.088 Base-Backbone interact. energy: -0.001 local terms energy: -169.942247 where: bonds (distance) C4'-P energy: -26.098 bonds (distance) P-C4' energy: -34.476 flat angles C4'-P-C4' energy: -32.728 flat angles P-C4'-P energy: -28.029 tors. eta vs tors. theta energy: -48.611 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: 9 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -592.551402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.551402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.826549 (E_RNA) where: Base-Base interactions energy: -433.419 where: short stacking energy: -167.781 Base-Backbone interact. energy: -0.001 local terms energy: -159.406571 where: bonds (distance) C4'-P energy: -31.614 bonds (distance) P-C4' energy: -26.546 flat angles C4'-P-C4' energy: -32.181 flat angles P-C4'-P energy: -21.666 tors. eta vs tors. theta energy: -47.399 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -588.169798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.169798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.392161 (E_RNA) where: Base-Base interactions energy: -430.911 where: short stacking energy: -164.629 Base-Backbone interact. energy: -0.001 local terms energy: -157.480578 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -25.825 flat angles C4'-P-C4' energy: -31.015 flat angles P-C4'-P energy: -26.429 tors. eta vs tors. theta energy: -48.482 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -599.084568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.084568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.710692 (E_RNA) where: Base-Base interactions energy: -440.153 where: short stacking energy: -173.514 Base-Backbone interact. energy: -0.001 local terms energy: -159.556604 where: bonds (distance) C4'-P energy: -24.062 bonds (distance) P-C4' energy: -27.569 flat angles C4'-P-C4' energy: -32.173 flat angles P-C4'-P energy: -25.101 tors. eta vs tors. theta energy: -50.651 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: 7 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -575.336003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.336003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.568380 (E_RNA) where: Base-Base interactions energy: -425.693 where: short stacking energy: -160.859 Base-Backbone interact. energy: -0.001 local terms energy: -149.874215 where: bonds (distance) C4'-P energy: -18.931 bonds (distance) P-C4' energy: -27.127 flat angles C4'-P-C4' energy: -30.339 flat angles P-C4'-P energy: -26.099 tors. eta vs tors. theta energy: -47.378 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -565.295506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.295506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.658043 (E_RNA) where: Base-Base interactions energy: -425.719 where: short stacking energy: -166.004 Base-Backbone interact. energy: -0.012 local terms energy: -139.926822 where: bonds (distance) C4'-P energy: -20.639 bonds (distance) P-C4' energy: -23.062 flat angles C4'-P-C4' energy: -30.368 flat angles P-C4'-P energy: -18.007 tors. eta vs tors. theta energy: -47.850 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -570.926678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.926678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.308962 (E_RNA) where: Base-Base interactions energy: -424.911 where: short stacking energy: -164.360 Base-Backbone interact. energy: -0.005 local terms energy: -146.393065 where: bonds (distance) C4'-P energy: -27.902 bonds (distance) P-C4' energy: -21.785 flat angles C4'-P-C4' energy: -30.700 flat angles P-C4'-P energy: -16.233 tors. eta vs tors. theta energy: -49.773 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -564.811503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.811503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.299283 (E_RNA) where: Base-Base interactions energy: -412.218 where: short stacking energy: -154.615 Base-Backbone interact. energy: -0.002 local terms energy: -153.735745 where: bonds (distance) C4'-P energy: -21.694 bonds (distance) P-C4' energy: -25.213 flat angles C4'-P-C4' energy: -34.938 flat angles P-C4'-P energy: -21.952 tors. eta vs tors. theta energy: -49.939 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.656 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -555.520509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.520509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.730927 (E_RNA) where: Base-Base interactions energy: -403.271 where: short stacking energy: -156.631 Base-Backbone interact. energy: -0.001 local terms energy: -152.458965 where: bonds (distance) C4'-P energy: -21.378 bonds (distance) P-C4' energy: -23.006 flat angles C4'-P-C4' energy: -33.356 flat angles P-C4'-P energy: -24.744 tors. eta vs tors. theta energy: -49.975 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -546.020917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.020917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.570021 (E_RNA) where: Base-Base interactions energy: -403.588 where: short stacking energy: -159.225 Base-Backbone interact. energy: -0.011 local terms energy: -142.976917 where: bonds (distance) C4'-P energy: -27.564 bonds (distance) P-C4' energy: -23.587 flat angles C4'-P-C4' energy: -26.254 flat angles P-C4'-P energy: -15.858 tors. eta vs tors. theta energy: -49.715 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -605.460869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.460869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.515508 (E_RNA) where: Base-Base interactions energy: -443.039 where: short stacking energy: -172.248 Base-Backbone interact. energy: -0.001 local terms energy: -162.475156 where: bonds (distance) C4'-P energy: -22.587 bonds (distance) P-C4' energy: -33.129 flat angles C4'-P-C4' energy: -30.308 flat angles P-C4'-P energy: -26.974 tors. eta vs tors. theta energy: -49.477 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -610.556671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.556671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.716009 (E_RNA) where: Base-Base interactions energy: -443.638 where: short stacking energy: -169.577 Base-Backbone interact. energy: -0.001 local terms energy: -167.077826 where: bonds (distance) C4'-P energy: -28.326 bonds (distance) P-C4' energy: -29.597 flat angles C4'-P-C4' energy: -32.958 flat angles P-C4'-P energy: -23.948 tors. eta vs tors. theta energy: -52.250 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: 8 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -602.017390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.017390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.114221 (E_RNA) where: Base-Base interactions energy: -432.559 where: short stacking energy: -165.667 Base-Backbone interact. energy: -0.001 local terms energy: -171.456478 where: bonds (distance) C4'-P energy: -27.667 bonds (distance) P-C4' energy: -33.236 flat angles C4'-P-C4' energy: -30.848 flat angles P-C4'-P energy: -28.374 tors. eta vs tors. theta energy: -51.332 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.902 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -587.119780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.119780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.451403 (E_RNA) where: Base-Base interactions energy: -429.059 where: short stacking energy: -167.843 Base-Backbone interact. energy: -0.003 local terms energy: -158.389079 where: bonds (distance) C4'-P energy: -22.071 bonds (distance) P-C4' energy: -28.964 flat angles C4'-P-C4' energy: -30.580 flat angles P-C4'-P energy: -25.736 tors. eta vs tors. theta energy: -51.039 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: 4 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -578.796458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.796458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.031216 (E_RNA) where: Base-Base interactions energy: -427.569 where: short stacking energy: -164.061 Base-Backbone interact. energy: -0.004 local terms energy: -151.457582 where: bonds (distance) C4'-P energy: -28.798 bonds (distance) P-C4' energy: -23.592 flat angles C4'-P-C4' energy: -34.929 flat angles P-C4'-P energy: -14.939 tors. eta vs tors. theta energy: -49.199 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: 7 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -575.230282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.230282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.548325 (E_RNA) where: Base-Base interactions energy: -428.654 where: short stacking energy: -163.036 Base-Backbone interact. energy: -0.002 local terms energy: -146.891739 where: bonds (distance) C4'-P energy: -19.958 bonds (distance) P-C4' energy: -27.123 flat angles C4'-P-C4' energy: -31.935 flat angles P-C4'-P energy: -20.217 tors. eta vs tors. theta energy: -47.659 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: 5 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -588.221069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.221069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.678302 (E_RNA) where: Base-Base interactions energy: -430.084 where: short stacking energy: -164.922 Base-Backbone interact. energy: -0.001 local terms energy: -158.593507 where: bonds (distance) C4'-P energy: -27.892 bonds (distance) P-C4' energy: -28.106 flat angles C4'-P-C4' energy: -27.320 flat angles P-C4'-P energy: -25.273 tors. eta vs tors. theta energy: -50.002 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: 10 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -567.179072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.179072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.467387 (E_RNA) where: Base-Base interactions energy: -432.535 where: short stacking energy: -167.153 Base-Backbone interact. energy: -0.001 local terms energy: -135.885858 where: bonds (distance) C4'-P energy: -20.637 bonds (distance) P-C4' energy: -17.324 flat angles C4'-P-C4' energy: -32.042 flat angles P-C4'-P energy: -18.609 tors. eta vs tors. theta energy: -47.274 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.954 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -547.857443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.857443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.882116 (E_RNA) where: Base-Base interactions energy: -409.536 where: short stacking energy: -160.134 Base-Backbone interact. energy: -0.005 local terms energy: -139.341175 where: bonds (distance) C4'-P energy: -18.024 bonds (distance) P-C4' energy: -24.847 flat angles C4'-P-C4' energy: -27.164 flat angles P-C4'-P energy: -20.103 tors. eta vs tors. theta energy: -49.203 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -545.332022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.332022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.778140 (E_RNA) where: Base-Base interactions energy: -413.059 where: short stacking energy: -153.401 Base-Backbone interact. energy: -0.043 local terms energy: -132.676111 where: bonds (distance) C4'-P energy: -19.504 bonds (distance) P-C4' energy: -22.048 flat angles C4'-P-C4' energy: -28.708 flat angles P-C4'-P energy: -14.264 tors. eta vs tors. theta energy: -48.153 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -603.345952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.345952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.432220 (E_RNA) where: Base-Base interactions energy: -450.573 where: short stacking energy: -171.871 Base-Backbone interact. energy: -0.001 local terms energy: -152.858068 where: bonds (distance) C4'-P energy: -23.959 bonds (distance) P-C4' energy: -25.266 flat angles C4'-P-C4' energy: -27.468 flat angles P-C4'-P energy: -23.922 tors. eta vs tors. theta energy: -52.243 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -610.964619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.964619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.157768 (E_RNA) where: Base-Base interactions energy: -440.805 where: short stacking energy: -172.564 Base-Backbone interact. energy: -0.001 local terms energy: -170.351547 where: bonds (distance) C4'-P energy: -28.880 bonds (distance) P-C4' energy: -32.088 flat angles C4'-P-C4' energy: -32.739 flat angles P-C4'-P energy: -24.898 tors. eta vs tors. theta energy: -51.746 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -595.832287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.832287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.387407 (E_RNA) where: Base-Base interactions energy: -440.465 where: short stacking energy: -167.451 Base-Backbone interact. energy: -0.001 local terms energy: -155.921705 where: bonds (distance) C4'-P energy: -28.907 bonds (distance) P-C4' energy: -24.961 flat angles C4'-P-C4' energy: -29.488 flat angles P-C4'-P energy: -20.841 tors. eta vs tors. theta energy: -51.725 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: 4 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -587.814640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.814640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.098339 (E_RNA) where: Base-Base interactions energy: -435.622 where: short stacking energy: -168.049 Base-Backbone interact. energy: -0.001 local terms energy: -152.474882 where: bonds (distance) C4'-P energy: -19.821 bonds (distance) P-C4' energy: -27.878 flat angles C4'-P-C4' energy: -30.954 flat angles P-C4'-P energy: -22.737 tors. eta vs tors. theta energy: -51.085 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -589.923368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.923368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.360251 (E_RNA) where: Base-Base interactions energy: -443.529 where: short stacking energy: -171.835 Base-Backbone interact. energy: -0.004 local terms energy: -146.827987 where: bonds (distance) C4'-P energy: -24.564 bonds (distance) P-C4' energy: -16.191 flat angles C4'-P-C4' energy: -30.535 flat angles P-C4'-P energy: -24.081 tors. eta vs tors. theta energy: -51.456 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -575.382973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.382973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.941769 (E_RNA) where: Base-Base interactions energy: -425.002 where: short stacking energy: -162.513 Base-Backbone interact. energy: -0.003 local terms energy: -150.937105 where: bonds (distance) C4'-P energy: -19.603 bonds (distance) P-C4' energy: -28.631 flat angles C4'-P-C4' energy: -28.801 flat angles P-C4'-P energy: -25.716 tors. eta vs tors. theta energy: -48.186 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -560.013882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.013882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.521365 (E_RNA) where: Base-Base interactions energy: -414.850 where: short stacking energy: -164.507 Base-Backbone interact. energy: -0.002 local terms energy: -145.669399 where: bonds (distance) C4'-P energy: -17.902 bonds (distance) P-C4' energy: -25.771 flat angles C4'-P-C4' energy: -32.702 flat angles P-C4'-P energy: -22.893 tors. eta vs tors. theta energy: -46.401 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -569.773948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.773948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.110122 (E_RNA) where: Base-Base interactions energy: -422.840 where: short stacking energy: -166.456 Base-Backbone interact. energy: -0.002 local terms energy: -147.403474 where: bonds (distance) C4'-P energy: -25.809 bonds (distance) P-C4' energy: -20.693 flat angles C4'-P-C4' energy: -29.582 flat angles P-C4'-P energy: -20.474 tors. eta vs tors. theta energy: -50.846 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -550.775129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.775129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.295434 (E_RNA) where: Base-Base interactions energy: -411.700 where: short stacking energy: -157.033 Base-Backbone interact. energy: -0.002 local terms energy: -140.824150 where: bonds (distance) C4'-P energy: -25.503 bonds (distance) P-C4' energy: -17.628 flat angles C4'-P-C4' energy: -28.120 flat angles P-C4'-P energy: -20.394 tors. eta vs tors. theta energy: -49.179 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.230 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -542.968365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.968365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.512567 (E_RNA) where: Base-Base interactions energy: -405.484 where: short stacking energy: -155.789 Base-Backbone interact. energy: -0.074 local terms energy: -137.954102 where: bonds (distance) C4'-P energy: -21.265 bonds (distance) P-C4' energy: -18.050 flat angles C4'-P-C4' energy: -30.912 flat angles P-C4'-P energy: -21.247 tors. eta vs tors. theta energy: -46.481 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: 1, replica: 8 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -612.908270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.908270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.230170 (E_RNA) where: Base-Base interactions energy: -441.714 where: short stacking energy: -176.215 Base-Backbone interact. energy: -0.128 local terms energy: -172.973958 where: bonds (distance) C4'-P energy: -30.543 bonds (distance) P-C4' energy: -31.665 flat angles C4'-P-C4' energy: -33.312 flat angles P-C4'-P energy: -24.210 tors. eta vs tors. theta energy: -53.243 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.586 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -607.444807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.444807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.582547 (E_RNA) where: Base-Base interactions energy: -448.818 where: short stacking energy: -172.682 Base-Backbone interact. energy: -0.001 local terms energy: -158.763849 where: bonds (distance) C4'-P energy: -23.007 bonds (distance) P-C4' energy: -29.795 flat angles C4'-P-C4' energy: -31.254 flat angles P-C4'-P energy: -26.590 tors. eta vs tors. theta energy: -48.118 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -604.669531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.669531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.843557 (E_RNA) where: Base-Base interactions energy: -435.776 where: short stacking energy: -166.988 Base-Backbone interact. energy: -0.001 local terms energy: -169.066537 where: bonds (distance) C4'-P energy: -30.097 bonds (distance) P-C4' energy: -29.724 flat angles C4'-P-C4' energy: -33.202 flat angles P-C4'-P energy: -28.929 tors. eta vs tors. theta energy: -47.115 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -584.162286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.162286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.579878 (E_RNA) where: Base-Base interactions energy: -430.191 where: short stacking energy: -163.352 Base-Backbone interact. energy: -0.001 local terms energy: -154.387874 where: bonds (distance) C4'-P energy: -32.418 bonds (distance) P-C4' energy: -23.973 flat angles C4'-P-C4' energy: -32.386 flat angles P-C4'-P energy: -15.803 tors. eta vs tors. theta energy: -49.808 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: 5, replica: 5 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -584.216569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.216569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.599245 (E_RNA) where: Base-Base interactions energy: -426.459 where: short stacking energy: -162.361 Base-Backbone interact. energy: -0.001 local terms energy: -158.139578 where: bonds (distance) C4'-P energy: -26.810 bonds (distance) P-C4' energy: -29.740 flat angles C4'-P-C4' energy: -29.057 flat angles P-C4'-P energy: -23.481 tors. eta vs tors. theta energy: -49.051 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: 1 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -592.831091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.831091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.050888 (E_RNA) where: Base-Base interactions energy: -428.908 where: short stacking energy: -164.590 Base-Backbone interact. energy: -0.052 local terms energy: -164.091070 where: bonds (distance) C4'-P energy: -24.539 bonds (distance) P-C4' energy: -29.956 flat angles C4'-P-C4' energy: -33.352 flat angles P-C4'-P energy: -24.722 tors. eta vs tors. theta energy: -51.523 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -571.878692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.878692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.173971 (E_RNA) where: Base-Base interactions energy: -425.902 where: short stacking energy: -162.324 Base-Backbone interact. energy: -0.001 local terms energy: -146.270594 where: bonds (distance) C4'-P energy: -23.961 bonds (distance) P-C4' energy: -22.992 flat angles C4'-P-C4' energy: -28.227 flat angles P-C4'-P energy: -22.984 tors. eta vs tors. theta energy: -48.107 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: 7 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -562.201123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.201123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.645499 (E_RNA) where: Base-Base interactions energy: -415.009 where: short stacking energy: -161.810 Base-Backbone interact. energy: -0.003 local terms energy: -147.633171 where: bonds (distance) C4'-P energy: -23.569 bonds (distance) P-C4' energy: -25.036 flat angles C4'-P-C4' energy: -33.596 flat angles P-C4'-P energy: -15.116 tors. eta vs tors. theta energy: -50.316 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: 3 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -561.650702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.650702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.993444 (E_RNA) where: Base-Base interactions energy: -420.282 where: short stacking energy: -161.801 Base-Backbone interact. energy: -0.153 local terms energy: -141.558897 where: bonds (distance) C4'-P energy: -19.601 bonds (distance) P-C4' energy: -31.513 flat angles C4'-P-C4' energy: -27.971 flat angles P-C4'-P energy: -16.116 tors. eta vs tors. theta energy: -46.358 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -547.576583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.576583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.022517 (E_RNA) where: Base-Base interactions energy: -398.171 where: short stacking energy: -150.914 Base-Backbone interact. energy: -0.002 local terms energy: -149.849283 where: bonds (distance) C4'-P energy: -29.195 bonds (distance) P-C4' energy: -23.220 flat angles C4'-P-C4' energy: -29.617 flat angles P-C4'-P energy: -19.932 tors. eta vs tors. theta energy: -47.885 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: 8 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -610.481324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.481324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.756418 (E_RNA) where: Base-Base interactions energy: -438.516 where: short stacking energy: -171.119 Base-Backbone interact. energy: -0.001 local terms energy: -172.285903 where: bonds (distance) C4'-P energy: -25.134 bonds (distance) P-C4' energy: -32.083 flat angles C4'-P-C4' energy: -34.264 flat angles P-C4'-P energy: -29.352 tors. eta vs tors. theta energy: -51.454 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -612.978735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.978735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.180127 (E_RNA) where: Base-Base interactions energy: -442.608 where: short stacking energy: -168.580 Base-Backbone interact. energy: -0.001 local terms energy: -170.570937 where: bonds (distance) C4'-P energy: -29.385 bonds (distance) P-C4' energy: -28.584 flat angles C4'-P-C4' energy: -35.745 flat angles P-C4'-P energy: -24.959 tors. eta vs tors. theta energy: -51.897 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -587.689738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.689738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.080633 (E_RNA) where: Base-Base interactions energy: -435.571 where: short stacking energy: -166.943 Base-Backbone interact. energy: -0.587 local terms energy: -151.922949 where: bonds (distance) C4'-P energy: -28.422 bonds (distance) P-C4' energy: -18.996 flat angles C4'-P-C4' energy: -32.653 flat angles P-C4'-P energy: -23.067 tors. eta vs tors. theta energy: -48.784 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -585.167133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.167133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.259627 (E_RNA) where: Base-Base interactions energy: -432.204 where: short stacking energy: -164.077 Base-Backbone interact. energy: -0.001 local terms energy: -153.054538 where: bonds (distance) C4'-P energy: -28.021 bonds (distance) P-C4' energy: -28.370 flat angles C4'-P-C4' energy: -24.858 flat angles P-C4'-P energy: -21.402 tors. eta vs tors. theta energy: -50.403 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -587.597513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.597513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.710650 (E_RNA) where: Base-Base interactions energy: -433.709 where: short stacking energy: -168.756 Base-Backbone interact. energy: -0.001 local terms energy: -154.000718 where: bonds (distance) C4'-P energy: -15.647 bonds (distance) P-C4' energy: -26.733 flat angles C4'-P-C4' energy: -30.988 flat angles P-C4'-P energy: -28.395 tors. eta vs tors. theta energy: -52.237 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: 6, replica: 1 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -583.793367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.793367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.053894 (E_RNA) where: Base-Base interactions energy: -426.649 where: short stacking energy: -159.029 Base-Backbone interact. energy: -0.001 local terms energy: -157.404137 where: bonds (distance) C4'-P energy: -23.744 bonds (distance) P-C4' energy: -32.634 flat angles C4'-P-C4' energy: -29.130 flat angles P-C4'-P energy: -21.280 tors. eta vs tors. theta energy: -50.616 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -565.736225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.736225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.901426 (E_RNA) where: Base-Base interactions energy: -425.895 where: short stacking energy: -160.015 Base-Backbone interact. energy: -0.006 local terms energy: -140.514280 where: bonds (distance) C4'-P energy: -21.883 bonds (distance) P-C4' energy: -28.995 flat angles C4'-P-C4' energy: -26.781 flat angles P-C4'-P energy: -14.596 tors. eta vs tors. theta energy: -48.259 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.514 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -575.192665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.192665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.502722 (E_RNA) where: Base-Base interactions energy: -424.949 where: short stacking energy: -159.772 Base-Backbone interact. energy: -0.003 local terms energy: -150.733974 where: bonds (distance) C4'-P energy: -24.646 bonds (distance) P-C4' energy: -27.302 flat angles C4'-P-C4' energy: -32.717 flat angles P-C4'-P energy: -17.455 tors. eta vs tors. theta energy: -48.614 Dist. restrs. and SS energy: 0.310 (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: 7 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -563.253806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.253806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.775812 (E_RNA) where: Base-Base interactions energy: -419.307 where: short stacking energy: -162.540 Base-Backbone interact. energy: -0.001 local terms energy: -144.467224 where: bonds (distance) C4'-P energy: -21.707 bonds (distance) P-C4' energy: -22.718 flat angles C4'-P-C4' energy: -27.265 flat angles P-C4'-P energy: -23.413 tors. eta vs tors. theta energy: -49.364 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: 10, replica: 6 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -547.864099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.864099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.106795 (E_RNA) where: Base-Base interactions energy: -421.415 where: short stacking energy: -157.923 Base-Backbone interact. energy: -0.605 local terms energy: -126.086389 where: bonds (distance) C4'-P energy: -26.935 bonds (distance) P-C4' energy: -14.100 flat angles C4'-P-C4' energy: -25.332 flat angles P-C4'-P energy: -12.499 tors. eta vs tors. theta energy: -47.220 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -614.641231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.641231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.857418 (E_RNA) where: Base-Base interactions energy: -446.946 where: short stacking energy: -175.940 Base-Backbone interact. energy: -0.161 local terms energy: -167.750196 where: bonds (distance) C4'-P energy: -26.115 bonds (distance) P-C4' energy: -32.588 flat angles C4'-P-C4' energy: -34.703 flat angles P-C4'-P energy: -22.437 tors. eta vs tors. theta energy: -51.906 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -611.983252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.983252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.193849 (E_RNA) where: Base-Base interactions energy: -451.934 where: short stacking energy: -176.557 Base-Backbone interact. energy: -0.003 local terms energy: -160.499675 where: bonds (distance) C4'-P energy: -26.467 bonds (distance) P-C4' energy: -29.073 flat angles C4'-P-C4' energy: -32.153 flat angles P-C4'-P energy: -22.623 tors. eta vs tors. theta energy: -50.183 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -594.756482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.756482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.861270 (E_RNA) where: Base-Base interactions energy: -430.394 where: short stacking energy: -163.593 Base-Backbone interact. energy: -0.003 local terms energy: -164.463733 where: bonds (distance) C4'-P energy: -25.295 bonds (distance) P-C4' energy: -27.410 flat angles C4'-P-C4' energy: -32.715 flat angles P-C4'-P energy: -28.195 tors. eta vs tors. theta energy: -50.849 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: 2 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -590.790986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.790986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.863589 (E_RNA) where: Base-Base interactions energy: -445.320 where: short stacking energy: -171.057 Base-Backbone interact. energy: -0.007 local terms energy: -145.537055 where: bonds (distance) C4'-P energy: -23.899 bonds (distance) P-C4' energy: -28.221 flat angles C4'-P-C4' energy: -26.304 flat angles P-C4'-P energy: -17.162 tors. eta vs tors. theta energy: -49.950 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -585.289402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.289402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.401236 (E_RNA) where: Base-Base interactions energy: -426.393 where: short stacking energy: -162.800 Base-Backbone interact. energy: -0.244 local terms energy: -158.763874 where: bonds (distance) C4'-P energy: -22.803 bonds (distance) P-C4' energy: -31.818 flat angles C4'-P-C4' energy: -33.058 flat angles P-C4'-P energy: -20.870 tors. eta vs tors. theta energy: -50.215 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -586.519854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.519854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.794115 (E_RNA) where: Base-Base interactions energy: -432.950 where: short stacking energy: -168.234 Base-Backbone interact. energy: -0.001 local terms energy: -153.843691 where: bonds (distance) C4'-P energy: -27.855 bonds (distance) P-C4' energy: -25.703 flat angles C4'-P-C4' energy: -26.739 flat angles P-C4'-P energy: -23.476 tors. eta vs tors. theta energy: -50.072 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: 10 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -565.275693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.275693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.770932 (E_RNA) where: Base-Base interactions energy: -415.689 where: short stacking energy: -162.865 Base-Backbone interact. energy: -0.003 local terms energy: -150.078370 where: bonds (distance) C4'-P energy: -26.677 bonds (distance) P-C4' energy: -17.852 flat angles C4'-P-C4' energy: -31.977 flat angles P-C4'-P energy: -22.420 tors. eta vs tors. theta energy: -51.152 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -566.056526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.056526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.390251 (E_RNA) where: Base-Base interactions energy: -420.878 where: short stacking energy: -158.698 Base-Backbone interact. energy: -0.001 local terms energy: -146.573538 where: bonds (distance) C4'-P energy: -22.790 bonds (distance) P-C4' energy: -24.589 flat angles C4'-P-C4' energy: -29.831 flat angles P-C4'-P energy: -22.367 tors. eta vs tors. theta energy: -46.996 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.063 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -557.905727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.905727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.330810 (E_RNA) where: Base-Base interactions energy: -413.529 where: short stacking energy: -155.746 Base-Backbone interact. energy: -0.015 local terms energy: -144.786867 where: bonds (distance) C4'-P energy: -21.042 bonds (distance) P-C4' energy: -23.379 flat angles C4'-P-C4' energy: -30.178 flat angles P-C4'-P energy: -21.574 tors. eta vs tors. theta energy: -48.614 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -550.158756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.158756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.490252 (E_RNA) where: Base-Base interactions energy: -409.239 where: short stacking energy: -157.245 Base-Backbone interact. energy: -0.002 local terms energy: -141.249938 where: bonds (distance) C4'-P energy: -17.177 bonds (distance) P-C4' energy: -22.769 flat angles C4'-P-C4' energy: -31.250 flat angles P-C4'-P energy: -21.777 tors. eta vs tors. theta energy: -48.277 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: 1, replica: 4 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -613.562669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.562669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.938357 (E_RNA) where: Base-Base interactions energy: -439.363 where: short stacking energy: -169.844 Base-Backbone interact. energy: -0.001 local terms energy: -174.574496 where: bonds (distance) C4'-P energy: -33.257 bonds (distance) P-C4' energy: -31.704 flat angles C4'-P-C4' energy: -31.575 flat angles P-C4'-P energy: -26.042 tors. eta vs tors. theta energy: -51.997 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: 2, replica: 9 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -609.745447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.745447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.257716 (E_RNA) where: Base-Base interactions energy: -450.415 where: short stacking energy: -176.971 Base-Backbone interact. energy: -0.001 local terms energy: -159.842088 where: bonds (distance) C4'-P energy: -24.227 bonds (distance) P-C4' energy: -26.092 flat angles C4'-P-C4' energy: -33.736 flat angles P-C4'-P energy: -22.499 tors. eta vs tors. theta energy: -53.288 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: 8 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -597.212357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.212357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.458031 (E_RNA) where: Base-Base interactions energy: -437.542 where: short stacking energy: -164.761 Base-Backbone interact. energy: -0.175 local terms energy: -159.741167 where: bonds (distance) C4'-P energy: -26.581 bonds (distance) P-C4' energy: -30.424 flat angles C4'-P-C4' energy: -29.447 flat angles P-C4'-P energy: -24.200 tors. eta vs tors. theta energy: -49.090 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: 1 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -604.528407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.528407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.634037 (E_RNA) where: Base-Base interactions energy: -442.042 where: short stacking energy: -171.251 Base-Backbone interact. energy: -0.001 local terms energy: -162.591135 where: bonds (distance) C4'-P energy: -29.361 bonds (distance) P-C4' energy: -31.775 flat angles C4'-P-C4' energy: -27.714 flat angles P-C4'-P energy: -24.185 tors. eta vs tors. theta energy: -49.557 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -578.596911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.596911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.972565 (E_RNA) where: Base-Base interactions energy: -426.308 where: short stacking energy: -159.360 Base-Backbone interact. energy: -0.001 local terms energy: -152.663937 where: bonds (distance) C4'-P energy: -25.683 bonds (distance) P-C4' energy: -21.684 flat angles C4'-P-C4' energy: -31.018 flat angles P-C4'-P energy: -25.666 tors. eta vs tors. theta energy: -48.612 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -583.739866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.739866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.810877 (E_RNA) where: Base-Base interactions energy: -436.184 where: short stacking energy: -166.977 Base-Backbone interact. energy: -0.000 local terms energy: -148.112888 where: bonds (distance) C4'-P energy: -23.397 bonds (distance) P-C4' energy: -15.292 flat angles C4'-P-C4' energy: -31.514 flat angles P-C4'-P energy: -27.855 tors. eta vs tors. theta energy: -50.055 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.487 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -571.649268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.649268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.179881 (E_RNA) where: Base-Base interactions energy: -423.542 where: short stacking energy: -160.948 Base-Backbone interact. energy: -0.020 local terms energy: -148.938193 where: bonds (distance) C4'-P energy: -25.961 bonds (distance) P-C4' energy: -24.741 flat angles C4'-P-C4' energy: -29.591 flat angles P-C4'-P energy: -20.742 tors. eta vs tors. theta energy: -47.902 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.319 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -552.386651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.386651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.879579 (E_RNA) where: Base-Base interactions energy: -411.704 where: short stacking energy: -158.426 Base-Backbone interact. energy: -0.002 local terms energy: -141.173944 where: bonds (distance) C4'-P energy: -22.692 bonds (distance) P-C4' energy: -19.121 flat angles C4'-P-C4' energy: -30.211 flat angles P-C4'-P energy: -22.138 tors. eta vs tors. theta energy: -47.012 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: 9, replica: 3 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -556.257408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.257408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.813170 (E_RNA) where: Base-Base interactions energy: -418.010 where: short stacking energy: -160.677 Base-Backbone interact. energy: -0.000 local terms energy: -139.325658 where: bonds (distance) C4'-P energy: -23.688 bonds (distance) P-C4' energy: -20.030 flat angles C4'-P-C4' energy: -29.379 flat angles P-C4'-P energy: -19.662 tors. eta vs tors. theta energy: -46.567 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.523 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -561.406566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.406566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.881244 (E_RNA) where: Base-Base interactions energy: -417.605 where: short stacking energy: -156.783 Base-Backbone interact. energy: -0.290 local terms energy: -143.986789 where: bonds (distance) C4'-P energy: -22.773 bonds (distance) P-C4' energy: -19.934 flat angles C4'-P-C4' energy: -29.251 flat angles P-C4'-P energy: -24.868 tors. eta vs tors. theta energy: -47.161 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -613.312690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.312690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.543038 (E_RNA) where: Base-Base interactions energy: -443.744 where: short stacking energy: -170.144 Base-Backbone interact. energy: -0.239 local terms energy: -169.560531 where: bonds (distance) C4'-P energy: -27.659 bonds (distance) P-C4' energy: -33.136 flat angles C4'-P-C4' energy: -32.419 flat angles P-C4'-P energy: -23.871 tors. eta vs tors. theta energy: -52.475 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -610.186865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.186865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.373451 (E_RNA) where: Base-Base interactions energy: -443.929 where: short stacking energy: -169.050 Base-Backbone interact. energy: -0.001 local terms energy: -166.444091 where: bonds (distance) C4'-P energy: -28.599 bonds (distance) P-C4' energy: -28.220 flat angles C4'-P-C4' energy: -35.137 flat angles P-C4'-P energy: -24.992 tors. eta vs tors. theta energy: -49.497 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: 1 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -595.647912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.647912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.887367 (E_RNA) where: Base-Base interactions energy: -434.360 where: short stacking energy: -170.859 Base-Backbone interact. energy: -0.003 local terms energy: -161.524206 where: bonds (distance) C4'-P energy: -27.045 bonds (distance) P-C4' energy: -31.537 flat angles C4'-P-C4' energy: -33.437 flat angles P-C4'-P energy: -21.464 tors. eta vs tors. theta energy: -48.042 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: 8 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -589.286309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.286309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.652058 (E_RNA) where: Base-Base interactions energy: -434.487 where: short stacking energy: -172.974 Base-Backbone interact. energy: -0.001 local terms energy: -155.164099 where: bonds (distance) C4'-P energy: -28.515 bonds (distance) P-C4' energy: -21.190 flat angles C4'-P-C4' energy: -31.853 flat angles P-C4'-P energy: -23.708 tors. eta vs tors. theta energy: -49.899 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -586.058748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.058748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.395008 (E_RNA) where: Base-Base interactions energy: -434.131 where: short stacking energy: -165.992 Base-Backbone interact. energy: -0.001 local terms energy: -152.262371 where: bonds (distance) C4'-P energy: -23.462 bonds (distance) P-C4' energy: -22.262 flat angles C4'-P-C4' energy: -34.321 flat angles P-C4'-P energy: -21.678 tors. eta vs tors. theta energy: -50.539 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -585.953805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.953805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.223753 (E_RNA) where: Base-Base interactions energy: -433.876 where: short stacking energy: -167.941 Base-Backbone interact. energy: -0.005 local terms energy: -152.342116 where: bonds (distance) C4'-P energy: -22.499 bonds (distance) P-C4' energy: -25.753 flat angles C4'-P-C4' energy: -33.091 flat angles P-C4'-P energy: -20.193 tors. eta vs tors. theta energy: -50.806 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -564.892256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.892256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.047568 (E_RNA) where: Base-Base interactions energy: -417.386 where: short stacking energy: -159.524 Base-Backbone interact. energy: -0.060 local terms energy: -147.601169 where: bonds (distance) C4'-P energy: -25.729 bonds (distance) P-C4' energy: -22.207 flat angles C4'-P-C4' energy: -29.696 flat angles P-C4'-P energy: -22.398 tors. eta vs tors. theta energy: -47.570 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -569.446990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.446990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.675954 (E_RNA) where: Base-Base interactions energy: -419.329 where: short stacking energy: -158.199 Base-Backbone interact. energy: -0.158 local terms energy: -150.189447 where: bonds (distance) C4'-P energy: -21.718 bonds (distance) P-C4' energy: -25.966 flat angles C4'-P-C4' energy: -28.507 flat angles P-C4'-P energy: -24.745 tors. eta vs tors. theta energy: -49.253 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -564.902877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.902877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.466716 (E_RNA) where: Base-Base interactions energy: -419.244 where: short stacking energy: -157.509 Base-Backbone interact. energy: -0.001 local terms energy: -146.222268 where: bonds (distance) C4'-P energy: -24.971 bonds (distance) P-C4' energy: -21.321 flat angles C4'-P-C4' energy: -29.045 flat angles P-C4'-P energy: -21.046 tors. eta vs tors. theta energy: -49.838 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -550.338013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.338013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.624625 (E_RNA) where: Base-Base interactions energy: -421.038 where: short stacking energy: -159.044 Base-Backbone interact. energy: -0.291 local terms energy: -130.095811 where: bonds (distance) C4'-P energy: -24.305 bonds (distance) P-C4' energy: -9.882 flat angles C4'-P-C4' energy: -28.804 flat angles P-C4'-P energy: -19.564 tors. eta vs tors. theta energy: -47.540 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.800 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -617.116558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.116558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.224453 (E_RNA) where: Base-Base interactions energy: -452.530 where: short stacking energy: -174.695 Base-Backbone interact. energy: -0.247 local terms energy: -164.447457 where: bonds (distance) C4'-P energy: -26.239 bonds (distance) P-C4' energy: -28.089 flat angles C4'-P-C4' energy: -33.668 flat angles P-C4'-P energy: -26.161 tors. eta vs tors. theta energy: -50.289 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -619.838355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.838355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.074293 (E_RNA) where: Base-Base interactions energy: -448.616 where: short stacking energy: -174.960 Base-Backbone interact. energy: -0.000 local terms energy: -171.457570 where: bonds (distance) C4'-P energy: -26.408 bonds (distance) P-C4' energy: -30.228 flat angles C4'-P-C4' energy: -36.222 flat angles P-C4'-P energy: -26.844 tors. eta vs tors. theta energy: -51.757 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -592.384361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.384361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.419158 (E_RNA) where: Base-Base interactions energy: -430.832 where: short stacking energy: -163.389 Base-Backbone interact. energy: -0.000 local terms energy: -161.586879 where: bonds (distance) C4'-P energy: -26.489 bonds (distance) P-C4' energy: -28.383 flat angles C4'-P-C4' energy: -31.940 flat angles P-C4'-P energy: -24.007 tors. eta vs tors. theta energy: -50.767 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: 4, replica: 5 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -587.567243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.567243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.781694 (E_RNA) where: Base-Base interactions energy: -434.125 where: short stacking energy: -170.505 Base-Backbone interact. energy: -0.002 local terms energy: -154.922688 where: bonds (distance) C4'-P energy: -25.970 bonds (distance) P-C4' energy: -27.180 flat angles C4'-P-C4' energy: -31.246 flat angles P-C4'-P energy: -21.350 tors. eta vs tors. theta energy: -49.176 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.267 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -574.442160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.442160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.044840 (E_RNA) where: Base-Base interactions energy: -422.476 where: short stacking energy: -163.430 Base-Backbone interact. energy: -0.003 local terms energy: -153.115632 where: bonds (distance) C4'-P energy: -20.754 bonds (distance) P-C4' energy: -31.904 flat angles C4'-P-C4' energy: -28.768 flat angles P-C4'-P energy: -20.233 tors. eta vs tors. theta energy: -51.455 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.549 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -580.277109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.277109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.577227 (E_RNA) where: Base-Base interactions energy: -419.742 where: short stacking energy: -158.625 Base-Backbone interact. energy: -0.009 local terms energy: -160.826245 where: bonds (distance) C4'-P energy: -29.518 bonds (distance) P-C4' energy: -31.004 flat angles C4'-P-C4' energy: -30.458 flat angles P-C4'-P energy: -22.232 tors. eta vs tors. theta energy: -47.614 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: 2 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -568.200748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.200748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.573212 (E_RNA) where: Base-Base interactions energy: -411.261 where: short stacking energy: -165.735 Base-Backbone interact. energy: -0.006 local terms energy: -157.306308 where: bonds (distance) C4'-P energy: -28.938 bonds (distance) P-C4' energy: -28.236 flat angles C4'-P-C4' energy: -25.067 flat angles P-C4'-P energy: -23.715 tors. eta vs tors. theta energy: -51.351 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: 8, replica: 10 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -574.225474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.225474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.558006 (E_RNA) where: Base-Base interactions energy: -422.378 where: short stacking energy: -160.059 Base-Backbone interact. energy: -0.042 local terms energy: -152.288055 where: bonds (distance) C4'-P energy: -22.744 bonds (distance) P-C4' energy: -24.711 flat angles C4'-P-C4' energy: -34.879 flat angles P-C4'-P energy: -19.251 tors. eta vs tors. theta energy: -50.704 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -561.974108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.974108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.336679 (E_RNA) where: Base-Base interactions energy: -420.018 where: short stacking energy: -157.248 Base-Backbone interact. energy: -0.002 local terms energy: -142.316424 where: bonds (distance) C4'-P energy: -12.734 bonds (distance) P-C4' energy: -29.634 flat angles C4'-P-C4' energy: -29.337 flat angles P-C4'-P energy: -21.683 tors. eta vs tors. theta energy: -48.927 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -545.575234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.575234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.739446 (E_RNA) where: Base-Base interactions energy: -409.562 where: short stacking energy: -154.457 Base-Backbone interact. energy: -0.001 local terms energy: -136.176427 where: bonds (distance) C4'-P energy: -23.726 bonds (distance) P-C4' energy: -23.205 flat angles C4'-P-C4' energy: -25.508 flat angles P-C4'-P energy: -19.148 tors. eta vs tors. theta energy: -44.589 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -613.620081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.620081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.808170 (E_RNA) where: Base-Base interactions energy: -445.878 where: short stacking energy: -173.265 Base-Backbone interact. energy: -0.289 local terms energy: -167.640487 where: bonds (distance) C4'-P energy: -27.318 bonds (distance) P-C4' energy: -30.949 flat angles C4'-P-C4' energy: -33.004 flat angles P-C4'-P energy: -25.222 tors. eta vs tors. theta energy: -51.147 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -607.408021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.408021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.579632 (E_RNA) where: Base-Base interactions energy: -437.040 where: short stacking energy: -170.528 Base-Backbone interact. energy: -0.001 local terms energy: -170.538523 where: bonds (distance) C4'-P energy: -30.828 bonds (distance) P-C4' energy: -27.264 flat angles C4'-P-C4' energy: -35.172 flat angles P-C4'-P energy: -25.639 tors. eta vs tors. theta energy: -51.636 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: 414 Temperature: 1.000000 Total energy: -590.588467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.588467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.932173 (E_RNA) where: Base-Base interactions energy: -435.658 where: short stacking energy: -163.352 Base-Backbone interact. energy: -0.000 local terms energy: -155.949909 where: bonds (distance) C4'-P energy: -24.850 bonds (distance) P-C4' energy: -29.039 flat angles C4'-P-C4' energy: -30.649 flat angles P-C4'-P energy: -20.326 tors. eta vs tors. theta energy: -51.086 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.676 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -588.377801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.377801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.658872 (E_RNA) where: Base-Base interactions energy: -441.061 where: short stacking energy: -173.495 Base-Backbone interact. energy: -0.001 local terms energy: -147.597257 where: bonds (distance) C4'-P energy: -18.756 bonds (distance) P-C4' energy: -23.229 flat angles C4'-P-C4' energy: -30.817 flat angles P-C4'-P energy: -24.214 tors. eta vs tors. theta energy: -50.581 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -589.953039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.953039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.388054 (E_RNA) where: Base-Base interactions energy: -427.493 where: short stacking energy: -165.567 Base-Backbone interact. energy: -0.001 local terms energy: -162.894395 where: bonds (distance) C4'-P energy: -30.193 bonds (distance) P-C4' energy: -29.365 flat angles C4'-P-C4' energy: -31.048 flat angles P-C4'-P energy: -22.450 tors. eta vs tors. theta energy: -49.839 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: 6, replica: 8 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -574.717594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.717594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.860188 (E_RNA) where: Base-Base interactions energy: -424.927 where: short stacking energy: -162.176 Base-Backbone interact. energy: -0.010 local terms energy: -150.901817 where: bonds (distance) C4'-P energy: -27.422 bonds (distance) P-C4' energy: -25.536 flat angles C4'-P-C4' energy: -26.830 flat angles P-C4'-P energy: -20.661 tors. eta vs tors. theta energy: -50.453 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.979 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -568.193563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.193563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.724095 (E_RNA) where: Base-Base interactions energy: -418.082 where: short stacking energy: -160.470 Base-Backbone interact. energy: -0.173 local terms energy: -151.450787 where: bonds (distance) C4'-P energy: -25.493 bonds (distance) P-C4' energy: -26.239 flat angles C4'-P-C4' energy: -28.343 flat angles P-C4'-P energy: -20.951 tors. eta vs tors. theta energy: -50.424 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.981 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -558.210310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.210310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.544681 (E_RNA) where: Base-Base interactions energy: -413.742 where: short stacking energy: -155.908 Base-Backbone interact. energy: -0.008 local terms energy: -144.794894 where: bonds (distance) C4'-P energy: -24.625 bonds (distance) P-C4' energy: -23.000 flat angles C4'-P-C4' energy: -30.799 flat angles P-C4'-P energy: -17.072 tors. eta vs tors. theta energy: -49.299 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -557.347001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.347001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.813686 (E_RNA) where: Base-Base interactions energy: -409.431 where: short stacking energy: -155.485 Base-Backbone interact. energy: -0.013 local terms energy: -148.368945 where: bonds (distance) C4'-P energy: -18.205 bonds (distance) P-C4' energy: -28.716 flat angles C4'-P-C4' energy: -33.484 flat angles P-C4'-P energy: -19.673 tors. eta vs tors. theta energy: -48.290 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -540.932200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.932200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.056041 (E_RNA) where: Base-Base interactions energy: -403.827 where: short stacking energy: -150.423 Base-Backbone interact. energy: -0.005 local terms energy: -137.224158 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -23.702 flat angles C4'-P-C4' energy: -29.978 flat angles P-C4'-P energy: -14.506 tors. eta vs tors. theta energy: -46.169 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -615.159373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.159373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.483742 (E_RNA) where: Base-Base interactions energy: -448.718 where: short stacking energy: -174.696 Base-Backbone interact. energy: -0.003 local terms energy: -166.762737 where: bonds (distance) C4'-P energy: -27.229 bonds (distance) P-C4' energy: -29.594 flat angles C4'-P-C4' energy: -34.816 flat angles P-C4'-P energy: -25.885 tors. eta vs tors. theta energy: -49.239 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -613.807321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.807321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.071815 (E_RNA) where: Base-Base interactions energy: -444.293 where: short stacking energy: -166.652 Base-Backbone interact. energy: -0.001 local terms energy: -169.778662 where: bonds (distance) C4'-P energy: -24.459 bonds (distance) P-C4' energy: -30.959 flat angles C4'-P-C4' energy: -33.859 flat angles P-C4'-P energy: -28.759 tors. eta vs tors. theta energy: -51.743 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: 4 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -593.521957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.521957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.797566 (E_RNA) where: Base-Base interactions energy: -434.245 where: short stacking energy: -166.608 Base-Backbone interact. energy: -0.005 local terms energy: -160.214152 where: bonds (distance) C4'-P energy: -25.977 bonds (distance) P-C4' energy: -29.036 flat angles C4'-P-C4' energy: -32.154 flat angles P-C4'-P energy: -23.233 tors. eta vs tors. theta energy: -49.813 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.667 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -588.036311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.036311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.299615 (E_RNA) where: Base-Base interactions energy: -426.975 where: short stacking energy: -164.300 Base-Backbone interact. energy: -0.094 local terms energy: -161.231106 where: bonds (distance) C4'-P energy: -29.987 bonds (distance) P-C4' energy: -26.580 flat angles C4'-P-C4' energy: -31.330 flat angles P-C4'-P energy: -22.668 tors. eta vs tors. theta energy: -50.665 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: 6 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -584.269435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.269435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.442521 (E_RNA) where: Base-Base interactions energy: -423.743 where: short stacking energy: -161.030 Base-Backbone interact. energy: -0.123 local terms energy: -160.577126 where: bonds (distance) C4'-P energy: -29.296 bonds (distance) P-C4' energy: -26.416 flat angles C4'-P-C4' energy: -32.269 flat angles P-C4'-P energy: -23.596 tors. eta vs tors. theta energy: -49.000 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -581.118476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.118476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.444476 (E_RNA) where: Base-Base interactions energy: -435.842 where: short stacking energy: -169.013 Base-Backbone interact. energy: -0.043 local terms energy: -145.559215 where: bonds (distance) C4'-P energy: -24.899 bonds (distance) P-C4' energy: -18.278 flat angles C4'-P-C4' energy: -25.039 flat angles P-C4'-P energy: -26.793 tors. eta vs tors. theta energy: -50.549 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -573.162575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.162575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.356971 (E_RNA) where: Base-Base interactions energy: -436.541 where: short stacking energy: -170.039 Base-Backbone interact. energy: -0.004 local terms energy: -137.392906 where: bonds (distance) C4'-P energy: -18.260 bonds (distance) P-C4' energy: -24.709 flat angles C4'-P-C4' energy: -24.291 flat angles P-C4'-P energy: -20.081 tors. eta vs tors. theta energy: -50.051 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.581 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -560.059909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.059909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.340317 (E_RNA) where: Base-Base interactions energy: -414.574 where: short stacking energy: -161.358 Base-Backbone interact. energy: -0.002 local terms energy: -145.764602 where: bonds (distance) C4'-P energy: -21.937 bonds (distance) P-C4' energy: -24.377 flat angles C4'-P-C4' energy: -28.151 flat angles P-C4'-P energy: -23.399 tors. eta vs tors. theta energy: -47.900 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: 7 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -571.099302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.099302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.337010 (E_RNA) where: Base-Base interactions energy: -426.266 where: short stacking energy: -166.448 Base-Backbone interact. energy: -0.003 local terms energy: -145.067709 where: bonds (distance) C4'-P energy: -21.039 bonds (distance) P-C4' energy: -27.143 flat angles C4'-P-C4' energy: -28.088 flat angles P-C4'-P energy: -20.528 tors. eta vs tors. theta energy: -48.270 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: 10, replica: 3 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -547.228263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.228263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.674987 (E_RNA) where: Base-Base interactions energy: -416.414 where: short stacking energy: -159.736 Base-Backbone interact. energy: -0.001 local terms energy: -131.260722 where: bonds (distance) C4'-P energy: -22.260 bonds (distance) P-C4' energy: -10.822 flat angles C4'-P-C4' energy: -31.411 flat angles P-C4'-P energy: -19.725 tors. eta vs tors. theta energy: -47.042 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: 1, replica: 5 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -612.628839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.628839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.934512 (E_RNA) where: Base-Base interactions energy: -449.261 where: short stacking energy: -176.616 Base-Backbone interact. energy: -0.122 local terms energy: -163.649465 where: bonds (distance) C4'-P energy: -27.776 bonds (distance) P-C4' energy: -25.588 flat angles C4'-P-C4' energy: -33.537 flat angles P-C4'-P energy: -25.942 tors. eta vs tors. theta energy: -50.806 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -602.264971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.264971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.573481 (E_RNA) where: Base-Base interactions energy: -431.988 where: short stacking energy: -165.717 Base-Backbone interact. energy: -0.000 local terms energy: -170.585334 where: bonds (distance) C4'-P energy: -26.004 bonds (distance) P-C4' energy: -35.420 flat angles C4'-P-C4' energy: -31.989 flat angles P-C4'-P energy: -27.289 tors. eta vs tors. theta energy: -49.884 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -602.650150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.650150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.157880 (E_RNA) where: Base-Base interactions energy: -447.413 where: short stacking energy: -176.090 Base-Backbone interact. energy: 0.029 local terms energy: -155.774030 where: bonds (distance) C4'-P energy: -18.887 bonds (distance) P-C4' energy: -28.835 flat angles C4'-P-C4' energy: -32.014 flat angles P-C4'-P energy: -26.254 tors. eta vs tors. theta energy: -49.783 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -586.487053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.487053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.773360 (E_RNA) where: Base-Base interactions energy: -432.644 where: short stacking energy: -167.577 Base-Backbone interact. energy: -0.156 local terms energy: -154.411198 where: bonds (distance) C4'-P energy: -23.337 bonds (distance) P-C4' energy: -29.482 flat angles C4'-P-C4' energy: -31.573 flat angles P-C4'-P energy: -22.144 tors. eta vs tors. theta energy: -47.875 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.437 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -578.128469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.128469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.271426 (E_RNA) where: Base-Base interactions energy: -432.413 where: short stacking energy: -165.066 Base-Backbone interact. energy: -0.011 local terms energy: -145.848032 where: bonds (distance) C4'-P energy: -27.070 bonds (distance) P-C4' energy: -17.483 flat angles C4'-P-C4' energy: -29.887 flat angles P-C4'-P energy: -21.176 tors. eta vs tors. theta energy: -50.232 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -581.089344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.089344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.747017 (E_RNA) where: Base-Base interactions energy: -426.724 where: short stacking energy: -165.895 Base-Backbone interact. energy: -0.008 local terms energy: -155.015029 where: bonds (distance) C4'-P energy: -25.906 bonds (distance) P-C4' energy: -29.155 flat angles C4'-P-C4' energy: -27.405 flat angles P-C4'-P energy: -21.802 tors. eta vs tors. theta energy: -50.747 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -565.296216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.296216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.844488 (E_RNA) where: Base-Base interactions energy: -413.183 where: short stacking energy: -153.689 Base-Backbone interact. energy: -0.412 local terms energy: -152.248798 where: bonds (distance) C4'-P energy: -30.165 bonds (distance) P-C4' energy: -23.202 flat angles C4'-P-C4' energy: -28.714 flat angles P-C4'-P energy: -23.904 tors. eta vs tors. theta energy: -46.263 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -559.747524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.747524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.663857 (E_RNA) where: Base-Base interactions energy: -414.133 where: short stacking energy: -158.525 Base-Backbone interact. energy: -0.575 local terms energy: -145.956213 where: bonds (distance) C4'-P energy: -26.225 bonds (distance) P-C4' energy: -23.431 flat angles C4'-P-C4' energy: -29.164 flat angles P-C4'-P energy: -17.702 tors. eta vs tors. theta energy: -49.434 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: 9, replica: 3 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -559.476157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.476157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.789451 (E_RNA) where: Base-Base interactions energy: -419.753 where: short stacking energy: -162.208 Base-Backbone interact. energy: -0.001 local terms energy: -140.035445 where: bonds (distance) C4'-P energy: -18.600 bonds (distance) P-C4' energy: -27.400 flat angles C4'-P-C4' energy: -25.661 flat angles P-C4'-P energy: -20.894 tors. eta vs tors. theta energy: -47.480 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: 7 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -559.640700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.640700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.148140 (E_RNA) where: Base-Base interactions energy: -418.028 where: short stacking energy: -155.615 Base-Backbone interact. energy: -0.002 local terms energy: -142.118481 where: bonds (distance) C4'-P energy: -26.097 bonds (distance) P-C4' energy: -13.954 flat angles C4'-P-C4' energy: -31.920 flat angles P-C4'-P energy: -23.231 tors. eta vs tors. theta energy: -46.917 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -611.461251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.461251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.710697 (E_RNA) where: Base-Base interactions energy: -440.209 where: short stacking energy: -167.197 Base-Backbone interact. energy: -0.075 local terms energy: -171.806261 where: bonds (distance) C4'-P energy: -30.276 bonds (distance) P-C4' energy: -31.180 flat angles C4'-P-C4' energy: -33.367 flat angles P-C4'-P energy: -25.703 tors. eta vs tors. theta energy: -51.280 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.380 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -603.778077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.778077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.030393 (E_RNA) where: Base-Base interactions energy: -440.602 where: short stacking energy: -167.371 Base-Backbone interact. energy: -0.002 local terms energy: -163.425949 where: bonds (distance) C4'-P energy: -27.689 bonds (distance) P-C4' energy: -25.618 flat angles C4'-P-C4' energy: -34.210 flat angles P-C4'-P energy: -25.439 tors. eta vs tors. theta energy: -50.470 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -597.714880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.714880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.800085 (E_RNA) where: Base-Base interactions energy: -443.210 where: short stacking energy: -172.977 Base-Backbone interact. energy: -0.001 local terms energy: -154.589297 where: bonds (distance) C4'-P energy: -24.717 bonds (distance) P-C4' energy: -22.907 flat angles C4'-P-C4' energy: -32.904 flat angles P-C4'-P energy: -24.092 tors. eta vs tors. theta energy: -49.969 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -594.737441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.737441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.942563 (E_RNA) where: Base-Base interactions energy: -433.711 where: short stacking energy: -170.975 Base-Backbone interact. energy: -0.000 local terms energy: -161.231810 where: bonds (distance) C4'-P energy: -23.317 bonds (distance) P-C4' energy: -26.784 flat angles C4'-P-C4' energy: -34.168 flat angles P-C4'-P energy: -25.849 tors. eta vs tors. theta energy: -51.114 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -579.665820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.665820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.752166 (E_RNA) where: Base-Base interactions energy: -428.905 where: short stacking energy: -161.352 Base-Backbone interact. energy: -0.005 local terms energy: -150.842582 where: bonds (distance) C4'-P energy: -23.870 bonds (distance) P-C4' energy: -27.196 flat angles C4'-P-C4' energy: -29.279 flat angles P-C4'-P energy: -21.319 tors. eta vs tors. theta energy: -49.179 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -571.312665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.312665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.022548 (E_RNA) where: Base-Base interactions energy: -416.117 where: short stacking energy: -159.747 Base-Backbone interact. energy: -0.001 local terms energy: -155.904798 where: bonds (distance) C4'-P energy: -28.176 bonds (distance) P-C4' energy: -28.398 flat angles C4'-P-C4' energy: -29.457 flat angles P-C4'-P energy: -22.977 tors. eta vs tors. theta energy: -46.897 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -568.124825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.124825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.278800 (E_RNA) where: Base-Base interactions energy: -418.181 where: short stacking energy: -157.334 Base-Backbone interact. energy: -0.019 local terms energy: -150.078312 where: bonds (distance) C4'-P energy: -26.813 bonds (distance) P-C4' energy: -24.412 flat angles C4'-P-C4' energy: -30.813 flat angles P-C4'-P energy: -20.523 tors. eta vs tors. theta energy: -47.517 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -555.431888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.431888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.933698 (E_RNA) where: Base-Base interactions energy: -418.375 where: short stacking energy: -157.969 Base-Backbone interact. energy: -0.061 local terms energy: -137.498541 where: bonds (distance) C4'-P energy: -23.145 bonds (distance) P-C4' energy: -20.343 flat angles C4'-P-C4' energy: -28.359 flat angles P-C4'-P energy: -18.281 tors. eta vs tors. theta energy: -47.371 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -569.758525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.758525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.799717 (E_RNA) where: Base-Base interactions energy: -428.431 where: short stacking energy: -162.184 Base-Backbone interact. energy: -0.001 local terms energy: -141.367815 where: bonds (distance) C4'-P energy: -23.925 bonds (distance) P-C4' energy: -21.765 flat angles C4'-P-C4' energy: -27.466 flat angles P-C4'-P energy: -18.839 tors. eta vs tors. theta energy: -49.373 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: 10, replica: 7 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -545.604696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.604696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.007968 (E_RNA) where: Base-Base interactions energy: -401.397 where: short stacking energy: -149.561 Base-Backbone interact. energy: -0.008 local terms energy: -144.602867 where: bonds (distance) C4'-P energy: -17.698 bonds (distance) P-C4' energy: -24.173 flat angles C4'-P-C4' energy: -27.984 flat angles P-C4'-P energy: -28.201 tors. eta vs tors. theta energy: -46.548 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: 1 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -612.585675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.585675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.958933 (E_RNA) where: Base-Base interactions energy: -449.605 where: short stacking energy: -173.002 Base-Backbone interact. energy: -0.003 local terms energy: -163.350734 where: bonds (distance) C4'-P energy: -27.812 bonds (distance) P-C4' energy: -29.198 flat angles C4'-P-C4' energy: -33.233 flat angles P-C4'-P energy: -22.619 tors. eta vs tors. theta energy: -50.488 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -603.731823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.731823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.896534 (E_RNA) where: Base-Base interactions energy: -443.279 where: short stacking energy: -177.172 Base-Backbone interact. energy: -0.003 local terms energy: -160.872419 where: bonds (distance) C4'-P energy: -24.265 bonds (distance) P-C4' energy: -30.076 flat angles C4'-P-C4' energy: -32.189 flat angles P-C4'-P energy: -21.841 tors. eta vs tors. theta energy: -52.501 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -606.334404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.334404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.562163 (E_RNA) where: Base-Base interactions energy: -443.963 where: short stacking energy: -169.950 Base-Backbone interact. energy: -0.000 local terms energy: -162.598694 where: bonds (distance) C4'-P energy: -27.692 bonds (distance) P-C4' energy: -29.854 flat angles C4'-P-C4' energy: -33.411 flat angles P-C4'-P energy: -20.819 tors. eta vs tors. theta energy: -50.823 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: 4, replica: 9 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -589.124216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.124216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.303997 (E_RNA) where: Base-Base interactions energy: -435.995 where: short stacking energy: -168.363 Base-Backbone interact. energy: -0.128 local terms energy: -154.297089 where: bonds (distance) C4'-P energy: -21.430 bonds (distance) P-C4' energy: -30.305 flat angles C4'-P-C4' energy: -26.333 flat angles P-C4'-P energy: -26.842 tors. eta vs tors. theta energy: -49.387 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.116 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -576.013643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.013643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.626397 (E_RNA) where: Base-Base interactions energy: -428.325 where: short stacking energy: -163.916 Base-Backbone interact. energy: -0.163 local terms energy: -148.138578 where: bonds (distance) C4'-P energy: -24.879 bonds (distance) P-C4' energy: -21.802 flat angles C4'-P-C4' energy: -29.193 flat angles P-C4'-P energy: -23.175 tors. eta vs tors. theta energy: -49.089 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -573.058242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.058242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.407116 (E_RNA) where: Base-Base interactions energy: -434.738 where: short stacking energy: -168.665 Base-Backbone interact. energy: -0.002 local terms energy: -138.666963 where: bonds (distance) C4'-P energy: -20.964 bonds (distance) P-C4' energy: -15.137 flat angles C4'-P-C4' energy: -30.236 flat angles P-C4'-P energy: -22.648 tors. eta vs tors. theta energy: -49.681 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: 418 Temperature: 1.200000 Total energy: -573.667074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.667074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.815005 (E_RNA) where: Base-Base interactions energy: -425.067 where: short stacking energy: -163.461 Base-Backbone interact. energy: -0.003 local terms energy: -148.745264 where: bonds (distance) C4'-P energy: -26.132 bonds (distance) P-C4' energy: -23.423 flat angles C4'-P-C4' energy: -29.284 flat angles P-C4'-P energy: -21.165 tors. eta vs tors. theta energy: -48.741 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -561.455599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.455599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.741813 (E_RNA) where: Base-Base interactions energy: -399.669 where: short stacking energy: -154.392 Base-Backbone interact. energy: -0.000 local terms energy: -162.072072 where: bonds (distance) C4'-P energy: -31.319 bonds (distance) P-C4' energy: -30.118 flat angles C4'-P-C4' energy: -31.839 flat angles P-C4'-P energy: -22.389 tors. eta vs tors. theta energy: -46.407 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: 7 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -551.026503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.026503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.274817 (E_RNA) where: Base-Base interactions energy: -419.819 where: short stacking energy: -158.528 Base-Backbone interact. energy: -0.127 local terms energy: -131.328569 where: bonds (distance) C4'-P energy: -12.257 bonds (distance) P-C4' energy: -24.027 flat angles C4'-P-C4' energy: -22.793 flat angles P-C4'-P energy: -24.436 tors. eta vs tors. theta energy: -47.814 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: 2 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -545.249377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.249377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.811565 (E_RNA) where: Base-Base interactions energy: -399.565 where: short stacking energy: -150.708 Base-Backbone interact. energy: -0.001 local terms energy: -146.245544 where: bonds (distance) C4'-P energy: -24.393 bonds (distance) P-C4' energy: -29.008 flat angles C4'-P-C4' energy: -25.166 flat angles P-C4'-P energy: -20.977 tors. eta vs tors. theta energy: -46.701 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -611.858602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.858602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.088667 (E_RNA) where: Base-Base interactions energy: -439.639 where: short stacking energy: -174.570 Base-Backbone interact. energy: -0.002 local terms energy: -172.447153 where: bonds (distance) C4'-P energy: -30.962 bonds (distance) P-C4' energy: -29.206 flat angles C4'-P-C4' energy: -36.025 flat angles P-C4'-P energy: -25.084 tors. eta vs tors. theta energy: -51.170 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -600.528652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.528652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.686513 (E_RNA) where: Base-Base interactions energy: -430.704 where: short stacking energy: -164.077 Base-Backbone interact. energy: -0.157 local terms energy: -169.825768 where: bonds (distance) C4'-P energy: -30.986 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -34.094 flat angles P-C4'-P energy: -28.707 tors. eta vs tors. theta energy: -48.798 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: 4 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -595.978389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.978389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.132990 (E_RNA) where: Base-Base interactions energy: -431.129 where: short stacking energy: -165.116 Base-Backbone interact. energy: -0.025 local terms energy: -164.978594 where: bonds (distance) C4'-P energy: -28.772 bonds (distance) P-C4' energy: -30.735 flat angles C4'-P-C4' energy: -34.397 flat angles P-C4'-P energy: -20.728 tors. eta vs tors. theta energy: -50.346 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: 8 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -583.887362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.887362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.994607 (E_RNA) where: Base-Base interactions energy: -436.033 where: short stacking energy: -170.586 Base-Backbone interact. energy: -0.000 local terms energy: -147.961274 where: bonds (distance) C4'-P energy: -20.512 bonds (distance) P-C4' energy: -21.463 flat angles C4'-P-C4' energy: -32.788 flat angles P-C4'-P energy: -22.645 tors. eta vs tors. theta energy: -50.554 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -590.611507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.611507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.814336 (E_RNA) where: Base-Base interactions energy: -438.037 where: short stacking energy: -170.717 Base-Backbone interact. energy: -0.007 local terms energy: -152.770364 where: bonds (distance) C4'-P energy: -21.565 bonds (distance) P-C4' energy: -26.820 flat angles C4'-P-C4' energy: -28.223 flat angles P-C4'-P energy: -24.780 tors. eta vs tors. theta energy: -51.382 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: 3 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -577.341635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.341635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.750817 (E_RNA) where: Base-Base interactions energy: -419.269 where: short stacking energy: -156.243 Base-Backbone interact. energy: -0.610 local terms energy: -157.871904 where: bonds (distance) C4'-P energy: -25.568 bonds (distance) P-C4' energy: -28.497 flat angles C4'-P-C4' energy: -31.708 flat angles P-C4'-P energy: -23.834 tors. eta vs tors. theta energy: -48.264 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -567.122756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.122756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.330653 (E_RNA) where: Base-Base interactions energy: -414.572 where: short stacking energy: -155.567 Base-Backbone interact. energy: -0.281 local terms energy: -152.478318 where: bonds (distance) C4'-P energy: -23.237 bonds (distance) P-C4' energy: -29.387 flat angles C4'-P-C4' energy: -26.559 flat angles P-C4'-P energy: -24.013 tors. eta vs tors. theta energy: -49.282 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -565.131206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.131206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.376887 (E_RNA) where: Base-Base interactions energy: -424.393 where: short stacking energy: -168.668 Base-Backbone interact. energy: -0.012 local terms energy: -140.972346 where: bonds (distance) C4'-P energy: -20.506 bonds (distance) P-C4' energy: -23.153 flat angles C4'-P-C4' energy: -25.986 flat angles P-C4'-P energy: -24.107 tors. eta vs tors. theta energy: -47.221 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: 9, replica: 7 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -546.590586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.590586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.947261 (E_RNA) where: Base-Base interactions energy: -416.097 where: short stacking energy: -154.262 Base-Backbone interact. energy: -0.004 local terms energy: -130.846816 where: bonds (distance) C4'-P energy: -24.577 bonds (distance) P-C4' energy: -23.120 flat angles C4'-P-C4' energy: -21.066 flat angles P-C4'-P energy: -13.655 tors. eta vs tors. theta energy: -48.429 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -544.078280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.078280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.480514 (E_RNA) where: Base-Base interactions energy: -405.933 where: short stacking energy: -149.944 Base-Backbone interact. energy: -0.001 local terms energy: -138.546470 where: bonds (distance) C4'-P energy: -12.667 bonds (distance) P-C4' energy: -25.405 flat angles C4'-P-C4' energy: -31.058 flat angles P-C4'-P energy: -20.749 tors. eta vs tors. theta energy: -48.667 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -611.590402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.590402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.899585 (E_RNA) where: Base-Base interactions energy: -447.876 where: short stacking energy: -170.916 Base-Backbone interact. energy: -0.001 local terms energy: -164.023037 where: bonds (distance) C4'-P energy: -30.653 bonds (distance) P-C4' energy: -28.886 flat angles C4'-P-C4' energy: -33.041 flat angles P-C4'-P energy: -19.492 tors. eta vs tors. theta energy: -51.951 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: 5 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -606.026973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.026973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.105637 (E_RNA) where: Base-Base interactions energy: -439.517 where: short stacking energy: -169.863 Base-Backbone interact. energy: -0.002 local terms energy: -166.838791 where: bonds (distance) C4'-P energy: -27.535 bonds (distance) P-C4' energy: -33.370 flat angles C4'-P-C4' energy: -33.519 flat angles P-C4'-P energy: -24.946 tors. eta vs tors. theta energy: -47.469 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -598.157132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.157132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.553130 (E_RNA) where: Base-Base interactions energy: -428.898 where: short stacking energy: -162.210 Base-Backbone interact. energy: -0.208 local terms energy: -169.447354 where: bonds (distance) C4'-P energy: -30.517 bonds (distance) P-C4' energy: -31.810 flat angles C4'-P-C4' energy: -34.249 flat angles P-C4'-P energy: -23.598 tors. eta vs tors. theta energy: -49.274 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: 8 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -595.501997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.501997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.753421 (E_RNA) where: Base-Base interactions energy: -432.081 where: short stacking energy: -167.180 Base-Backbone interact. energy: -0.001 local terms energy: -163.672162 where: bonds (distance) C4'-P energy: -26.426 bonds (distance) P-C4' energy: -28.985 flat angles C4'-P-C4' energy: -34.006 flat angles P-C4'-P energy: -24.536 tors. eta vs tors. theta energy: -49.719 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: 9 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -577.616186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.616186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.007437 (E_RNA) where: Base-Base interactions energy: -434.724 where: short stacking energy: -169.618 Base-Backbone interact. energy: -0.241 local terms energy: -143.042017 where: bonds (distance) C4'-P energy: -16.490 bonds (distance) P-C4' energy: -18.595 flat angles C4'-P-C4' energy: -32.690 flat angles P-C4'-P energy: -22.973 tors. eta vs tors. theta energy: -52.295 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -566.566197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.566197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.734383 (E_RNA) where: Base-Base interactions energy: -413.910 where: short stacking energy: -155.906 Base-Backbone interact. energy: -0.001 local terms energy: -152.823066 where: bonds (distance) C4'-P energy: -17.755 bonds (distance) P-C4' energy: -33.496 flat angles C4'-P-C4' energy: -28.471 flat angles P-C4'-P energy: -24.811 tors. eta vs tors. theta energy: -48.291 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: 10 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -570.750105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.750105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.810005 (E_RNA) where: Base-Base interactions energy: -421.692 where: short stacking energy: -159.019 Base-Backbone interact. energy: -0.029 local terms energy: -149.156699 where: bonds (distance) C4'-P energy: -26.340 bonds (distance) P-C4' energy: -20.238 flat angles C4'-P-C4' energy: -32.073 flat angles P-C4'-P energy: -20.689 tors. eta vs tors. theta energy: -49.817 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -565.530414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.530414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.693039 (E_RNA) where: Base-Base interactions energy: -405.472 where: short stacking energy: -157.809 Base-Backbone interact. energy: -0.280 local terms energy: -159.941055 where: bonds (distance) C4'-P energy: -24.709 bonds (distance) P-C4' energy: -25.991 flat angles C4'-P-C4' energy: -33.967 flat angles P-C4'-P energy: -24.827 tors. eta vs tors. theta energy: -50.447 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: 9, replica: 2 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -560.878890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.878890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.089216 (E_RNA) where: Base-Base interactions energy: -415.551 where: short stacking energy: -153.392 Base-Backbone interact. energy: 1.539 local terms energy: -147.077515 where: bonds (distance) C4'-P energy: -20.328 bonds (distance) P-C4' energy: -29.772 flat angles C4'-P-C4' energy: -29.263 flat angles P-C4'-P energy: -18.307 tors. eta vs tors. theta energy: -49.407 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -548.730509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.730509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.051103 (E_RNA) where: Base-Base interactions energy: -405.080 where: short stacking energy: -154.170 Base-Backbone interact. energy: -0.001 local terms energy: -143.970042 where: bonds (distance) C4'-P energy: -23.450 bonds (distance) P-C4' energy: -26.564 flat angles C4'-P-C4' energy: -28.573 flat angles P-C4'-P energy: -19.042 tors. eta vs tors. theta energy: -46.341 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: 1 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -611.757805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.757805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.204369 (E_RNA) where: Base-Base interactions energy: -449.049 where: short stacking energy: -179.560 Base-Backbone interact. energy: -0.001 local terms energy: -163.154153 where: bonds (distance) C4'-P energy: -26.148 bonds (distance) P-C4' energy: -27.810 flat angles C4'-P-C4' energy: -32.469 flat angles P-C4'-P energy: -25.081 tors. eta vs tors. theta energy: -51.646 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: 2, replica: 5 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -613.540159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.540159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.718244 (E_RNA) where: Base-Base interactions energy: -448.259 where: short stacking energy: -174.750 Base-Backbone interact. energy: -0.002 local terms energy: -165.457285 where: bonds (distance) C4'-P energy: -26.244 bonds (distance) P-C4' energy: -27.965 flat angles C4'-P-C4' energy: -36.436 flat angles P-C4'-P energy: -25.336 tors. eta vs tors. theta energy: -49.476 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -594.676085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.676085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.209351 (E_RNA) where: Base-Base interactions energy: -436.268 where: short stacking energy: -170.224 Base-Backbone interact. energy: 0.047 local terms energy: -158.988342 where: bonds (distance) C4'-P energy: -27.639 bonds (distance) P-C4' energy: -24.846 flat angles C4'-P-C4' energy: -31.812 flat angles P-C4'-P energy: -25.405 tors. eta vs tors. theta energy: -49.286 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: 421 Temperature: 1.050000 Total energy: -597.845712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.845712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.266342 (E_RNA) where: Base-Base interactions energy: -440.620 where: short stacking energy: -171.295 Base-Backbone interact. energy: -0.001 local terms energy: -157.648341 where: bonds (distance) C4'-P energy: -22.418 bonds (distance) P-C4' energy: -26.720 flat angles C4'-P-C4' energy: -31.631 flat angles P-C4'-P energy: -26.175 tors. eta vs tors. theta energy: -50.704 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -588.024233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.024233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.089628 (E_RNA) where: Base-Base interactions energy: -434.308 where: short stacking energy: -166.790 Base-Backbone interact. energy: 0.072 local terms energy: -153.854085 where: bonds (distance) C4'-P energy: -20.258 bonds (distance) P-C4' energy: -25.359 flat angles C4'-P-C4' energy: -32.132 flat angles P-C4'-P energy: -26.851 tors. eta vs tors. theta energy: -49.255 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: 10 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -569.050575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.050575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.379927 (E_RNA) where: Base-Base interactions energy: -416.140 where: short stacking energy: -161.081 Base-Backbone interact. energy: -0.000 local terms energy: -154.838720 where: bonds (distance) C4'-P energy: -21.887 bonds (distance) P-C4' energy: -25.766 flat angles C4'-P-C4' energy: -32.524 flat angles P-C4'-P energy: -24.506 tors. eta vs tors. theta energy: -50.155 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.599 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -571.882227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.882227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.293534 (E_RNA) where: Base-Base interactions energy: -429.160 where: short stacking energy: -169.740 Base-Backbone interact. energy: -0.001 local terms energy: -143.133282 where: bonds (distance) C4'-P energy: -12.101 bonds (distance) P-C4' energy: -29.577 flat angles C4'-P-C4' energy: -31.894 flat angles P-C4'-P energy: -22.453 tors. eta vs tors. theta energy: -47.107 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: 2 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -577.440538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.440538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.734287 (E_RNA) where: Base-Base interactions energy: -420.760 where: short stacking energy: -160.844 Base-Backbone interact. energy: -0.001 local terms energy: -156.973097 where: bonds (distance) C4'-P energy: -24.656 bonds (distance) P-C4' energy: -26.808 flat angles C4'-P-C4' energy: -32.105 flat angles P-C4'-P energy: -23.904 tors. eta vs tors. theta energy: -49.501 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -554.880029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.880029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.650416 (E_RNA) where: Base-Base interactions energy: -408.898 where: short stacking energy: -154.343 Base-Backbone interact. energy: -0.045 local terms energy: -146.706642 where: bonds (distance) C4'-P energy: -25.906 bonds (distance) P-C4' energy: -22.902 flat angles C4'-P-C4' energy: -31.891 flat angles P-C4'-P energy: -17.326 tors. eta vs tors. theta energy: -48.682 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: 10, replica: 7 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -551.992074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.992074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.183038 (E_RNA) where: Base-Base interactions energy: -405.006 where: short stacking energy: -153.455 Base-Backbone interact. energy: -0.016 local terms energy: -147.161467 where: bonds (distance) C4'-P energy: -22.507 bonds (distance) P-C4' energy: -28.587 flat angles C4'-P-C4' energy: -27.500 flat angles P-C4'-P energy: -22.468 tors. eta vs tors. theta energy: -46.099 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: 1, replica: 5 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -607.636244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.636244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.741426 (E_RNA) where: Base-Base interactions energy: -442.006 where: short stacking energy: -171.745 Base-Backbone interact. energy: -0.082 local terms energy: -165.653824 where: bonds (distance) C4'-P energy: -24.501 bonds (distance) P-C4' energy: -29.987 flat angles C4'-P-C4' energy: -33.066 flat angles P-C4'-P energy: -27.623 tors. eta vs tors. theta energy: -50.476 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -601.694359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.694359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.844046 (E_RNA) where: Base-Base interactions energy: -439.905 where: short stacking energy: -169.872 Base-Backbone interact. energy: -0.125 local terms energy: -161.814332 where: bonds (distance) C4'-P energy: -25.351 bonds (distance) P-C4' energy: -30.745 flat angles C4'-P-C4' energy: -34.376 flat angles P-C4'-P energy: -20.590 tors. eta vs tors. theta energy: -50.752 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -597.473582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.473582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.731095 (E_RNA) where: Base-Base interactions energy: -431.748 where: short stacking energy: -169.521 Base-Backbone interact. energy: -0.001 local terms energy: -167.175121 where: bonds (distance) C4'-P energy: -28.756 bonds (distance) P-C4' energy: -31.901 flat angles C4'-P-C4' energy: -31.235 flat angles P-C4'-P energy: -25.350 tors. eta vs tors. theta energy: -49.934 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.193 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -602.058438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.058438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.560935 (E_RNA) where: Base-Base interactions energy: -436.170 where: short stacking energy: -167.342 Base-Backbone interact. energy: -0.001 local terms energy: -166.390246 where: bonds (distance) C4'-P energy: -23.044 bonds (distance) P-C4' energy: -31.320 flat angles C4'-P-C4' energy: -32.791 flat angles P-C4'-P energy: -28.312 tors. eta vs tors. theta energy: -50.922 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: 8 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -589.626136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.626136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.787780 (E_RNA) where: Base-Base interactions energy: -433.361 where: short stacking energy: -166.527 Base-Backbone interact. energy: -0.001 local terms energy: -156.426657 where: bonds (distance) C4'-P energy: -22.265 bonds (distance) P-C4' energy: -23.963 flat angles C4'-P-C4' energy: -34.110 flat angles P-C4'-P energy: -26.682 tors. eta vs tors. theta energy: -49.407 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: 10 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -569.801517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.801517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.239853 (E_RNA) where: Base-Base interactions energy: -422.464 where: short stacking energy: -165.422 Base-Backbone interact. energy: -0.001 local terms energy: -148.131738 where: bonds (distance) C4'-P energy: -25.895 bonds (distance) P-C4' energy: -24.305 flat angles C4'-P-C4' energy: -29.363 flat angles P-C4'-P energy: -19.096 tors. eta vs tors. theta energy: -49.473 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.357 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -573.026194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.026194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.074721 (E_RNA) where: Base-Base interactions energy: -430.586 where: short stacking energy: -167.331 Base-Backbone interact. energy: -0.022 local terms energy: -142.466975 where: bonds (distance) C4'-P energy: -21.342 bonds (distance) P-C4' energy: -25.634 flat angles C4'-P-C4' energy: -28.399 flat angles P-C4'-P energy: -18.318 tors. eta vs tors. theta energy: -48.775 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -560.100768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.100768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.173362 (E_RNA) where: Base-Base interactions energy: -411.710 where: short stacking energy: -155.792 Base-Backbone interact. energy: -0.001 local terms energy: -149.462452 where: bonds (distance) C4'-P energy: -18.401 bonds (distance) P-C4' energy: -31.672 flat angles C4'-P-C4' energy: -28.843 flat angles P-C4'-P energy: -23.701 tors. eta vs tors. theta energy: -46.845 Dist. restrs. and SS energy: 1.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -553.505961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.505961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.537887 (E_RNA) where: Base-Base interactions energy: -402.794 where: short stacking energy: -163.762 Base-Backbone interact. energy: -0.298 local terms energy: -151.445835 where: bonds (distance) C4'-P energy: -24.716 bonds (distance) P-C4' energy: -27.467 flat angles C4'-P-C4' energy: -27.971 flat angles P-C4'-P energy: -22.785 tors. eta vs tors. theta energy: -48.507 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: 10, replica: 7 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -530.059251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.059251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.769596 (E_RNA) where: Base-Base interactions energy: -401.847 where: short stacking energy: -153.779 Base-Backbone interact. energy: -0.001 local terms energy: -128.920726 where: bonds (distance) C4'-P energy: -20.447 bonds (distance) P-C4' energy: -17.664 flat angles C4'-P-C4' energy: -25.222 flat angles P-C4'-P energy: -20.568 tors. eta vs tors. theta energy: -45.020 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: 5 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -610.558201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.558201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.601414 (E_RNA) where: Base-Base interactions energy: -437.300 where: short stacking energy: -164.837 Base-Backbone interact. energy: -0.001 local terms energy: -173.300310 where: bonds (distance) C4'-P energy: -31.562 bonds (distance) P-C4' energy: -29.856 flat angles C4'-P-C4' energy: -34.203 flat angles P-C4'-P energy: -27.798 tors. eta vs tors. theta energy: -49.880 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -606.862199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.862199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.021932 (E_RNA) where: Base-Base interactions energy: -437.692 where: short stacking energy: -169.324 Base-Backbone interact. energy: -0.001 local terms energy: -169.521372 where: bonds (distance) C4'-P energy: -28.350 bonds (distance) P-C4' energy: -30.357 flat angles C4'-P-C4' energy: -33.497 flat angles P-C4'-P energy: -25.781 tors. eta vs tors. theta energy: -51.537 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -599.339049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.339049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.502683 (E_RNA) where: Base-Base interactions energy: -443.734 where: short stacking energy: -172.518 Base-Backbone interact. energy: -0.041 local terms energy: -156.180838 where: bonds (distance) C4'-P energy: -23.662 bonds (distance) P-C4' energy: -24.969 flat angles C4'-P-C4' energy: -33.058 flat angles P-C4'-P energy: -22.406 tors. eta vs tors. theta energy: -52.086 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.453 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -590.240504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.240504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.573017 (E_RNA) where: Base-Base interactions energy: -429.615 where: short stacking energy: -159.886 Base-Backbone interact. energy: -0.000 local terms energy: -160.957815 where: bonds (distance) C4'-P energy: -23.960 bonds (distance) P-C4' energy: -31.961 flat angles C4'-P-C4' energy: -28.992 flat angles P-C4'-P energy: -26.252 tors. eta vs tors. theta energy: -49.792 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -590.954655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.954655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.117510 (E_RNA) where: Base-Base interactions energy: -435.898 where: short stacking energy: -167.877 Base-Backbone interact. energy: -0.001 local terms energy: -155.218473 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -28.834 flat angles C4'-P-C4' energy: -30.769 flat angles P-C4'-P energy: -24.000 tors. eta vs tors. theta energy: -48.787 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -580.877576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.877576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.154660 (E_RNA) where: Base-Base interactions energy: -437.593 where: short stacking energy: -166.004 Base-Backbone interact. energy: -0.576 local terms energy: -142.985733 where: bonds (distance) C4'-P energy: -20.035 bonds (distance) P-C4' energy: -20.714 flat angles C4'-P-C4' energy: -31.101 flat angles P-C4'-P energy: -21.756 tors. eta vs tors. theta energy: -49.380 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -574.823877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.823877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.923618 (E_RNA) where: Base-Base interactions energy: -430.020 where: short stacking energy: -168.609 Base-Backbone interact. energy: -0.002 local terms energy: -144.958351 where: bonds (distance) C4'-P energy: -19.569 bonds (distance) P-C4' energy: -23.979 flat angles C4'-P-C4' energy: -31.083 flat angles P-C4'-P energy: -21.285 tors. eta vs tors. theta energy: -49.042 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -563.261030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.261030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.409917 (E_RNA) where: Base-Base interactions energy: -413.197 where: short stacking energy: -154.074 Base-Backbone interact. energy: -0.010 local terms energy: -150.202362 where: bonds (distance) C4'-P energy: -24.024 bonds (distance) P-C4' energy: -33.566 flat angles C4'-P-C4' energy: -27.261 flat angles P-C4'-P energy: -15.920 tors. eta vs tors. theta energy: -49.432 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: 3 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -532.929589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.929589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.382724 (E_RNA) where: Base-Base interactions energy: -408.265 where: short stacking energy: -157.086 Base-Backbone interact. energy: -0.005 local terms energy: -128.114939 where: bonds (distance) C4'-P energy: -13.576 bonds (distance) P-C4' energy: -25.222 flat angles C4'-P-C4' energy: -21.452 flat angles P-C4'-P energy: -19.979 tors. eta vs tors. theta energy: -47.886 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.003 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -548.457620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.457620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.029263 (E_RNA) where: Base-Base interactions energy: -412.709 where: short stacking energy: -159.874 Base-Backbone interact. energy: -0.018 local terms energy: -136.301523 where: bonds (distance) C4'-P energy: -19.806 bonds (distance) P-C4' energy: -25.470 flat angles C4'-P-C4' energy: -28.048 flat angles P-C4'-P energy: -15.055 tors. eta vs tors. theta energy: -47.923 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -607.938961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.938961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.136299 (E_RNA) where: Base-Base interactions energy: -443.232 where: short stacking energy: -170.966 Base-Backbone interact. energy: -0.004 local terms energy: -164.899891 where: bonds (distance) C4'-P energy: -29.467 bonds (distance) P-C4' energy: -28.757 flat angles C4'-P-C4' energy: -33.960 flat angles P-C4'-P energy: -22.199 tors. eta vs tors. theta energy: -50.517 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -599.040761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.040761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.144506 (E_RNA) where: Base-Base interactions energy: -443.789 where: short stacking energy: -169.962 Base-Backbone interact. energy: -0.002 local terms energy: -155.353901 where: bonds (distance) C4'-P energy: -24.691 bonds (distance) P-C4' energy: -26.628 flat angles C4'-P-C4' energy: -30.246 flat angles P-C4'-P energy: -23.078 tors. eta vs tors. theta energy: -50.711 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -603.234627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.234627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.450374 (E_RNA) where: Base-Base interactions energy: -438.851 where: short stacking energy: -168.725 Base-Backbone interact. energy: -0.001 local terms energy: -164.598431 where: bonds (distance) C4'-P energy: -28.028 bonds (distance) P-C4' energy: -29.578 flat angles C4'-P-C4' energy: -32.073 flat angles P-C4'-P energy: -25.770 tors. eta vs tors. theta energy: -49.149 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: 8 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -583.506783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.506783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.580138 (E_RNA) where: Base-Base interactions energy: -430.150 where: short stacking energy: -163.751 Base-Backbone interact. energy: -0.016 local terms energy: -153.414504 where: bonds (distance) C4'-P energy: -22.355 bonds (distance) P-C4' energy: -31.760 flat angles C4'-P-C4' energy: -28.624 flat angles P-C4'-P energy: -21.519 tors. eta vs tors. theta energy: -49.157 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -596.200593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.200593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.557147 (E_RNA) where: Base-Base interactions energy: -436.219 where: short stacking energy: -168.532 Base-Backbone interact. energy: -0.001 local terms energy: -160.337371 where: bonds (distance) C4'-P energy: -23.662 bonds (distance) P-C4' energy: -30.265 flat angles C4'-P-C4' energy: -33.012 flat angles P-C4'-P energy: -24.492 tors. eta vs tors. theta energy: -48.906 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: 2 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -571.472877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.472877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.776212 (E_RNA) where: Base-Base interactions energy: -429.530 where: short stacking energy: -168.641 Base-Backbone interact. energy: -0.008 local terms energy: -142.238155 where: bonds (distance) C4'-P energy: -23.734 bonds (distance) P-C4' energy: -25.365 flat angles C4'-P-C4' energy: -23.989 flat angles P-C4'-P energy: -19.774 tors. eta vs tors. theta energy: -49.375 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: 7, replica: 6 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -569.379441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.379441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.472938 (E_RNA) where: Base-Base interactions energy: -427.606 where: short stacking energy: -161.282 Base-Backbone interact. energy: -0.007 local terms energy: -141.860152 where: bonds (distance) C4'-P energy: -26.502 bonds (distance) P-C4' energy: -24.312 flat angles C4'-P-C4' energy: -27.070 flat angles P-C4'-P energy: -20.532 tors. eta vs tors. theta energy: -43.443 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -555.772418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.772418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.195618 (E_RNA) where: Base-Base interactions energy: -413.835 where: short stacking energy: -152.101 Base-Backbone interact. energy: -0.015 local terms energy: -142.345254 where: bonds (distance) C4'-P energy: -21.420 bonds (distance) P-C4' energy: -20.467 flat angles C4'-P-C4' energy: -27.704 flat angles P-C4'-P energy: -23.383 tors. eta vs tors. theta energy: -49.372 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -535.021514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.021514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.166073 (E_RNA) where: Base-Base interactions energy: -395.397 where: short stacking energy: -145.166 Base-Backbone interact. energy: -0.005 local terms energy: -139.764222 where: bonds (distance) C4'-P energy: -27.172 bonds (distance) P-C4' energy: -20.963 flat angles C4'-P-C4' energy: -28.885 flat angles P-C4'-P energy: -16.467 tors. eta vs tors. theta energy: -46.277 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: 10, replica: 7 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -547.099159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.099159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.730696 (E_RNA) where: Base-Base interactions energy: -421.121 where: short stacking energy: -164.438 Base-Backbone interact. energy: -0.012 local terms energy: -126.597588 where: bonds (distance) C4'-P energy: -21.850 bonds (distance) P-C4' energy: -12.673 flat angles C4'-P-C4' energy: -21.573 flat angles P-C4'-P energy: -22.630 tors. eta vs tors. theta energy: -47.871 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -610.180375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.180375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.467534 (E_RNA) where: Base-Base interactions energy: -444.308 where: short stacking energy: -172.472 Base-Backbone interact. energy: -0.005 local terms energy: -166.154373 where: bonds (distance) C4'-P energy: -30.483 bonds (distance) P-C4' energy: -30.543 flat angles C4'-P-C4' energy: -30.899 flat angles P-C4'-P energy: -24.529 tors. eta vs tors. theta energy: -49.701 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: 425 Temperature: 0.950000 Total energy: -608.370643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.370643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.493063 (E_RNA) where: Base-Base interactions energy: -445.818 where: short stacking energy: -172.589 Base-Backbone interact. energy: -0.002 local terms energy: -162.673220 where: bonds (distance) C4'-P energy: -25.869 bonds (distance) P-C4' energy: -23.854 flat angles C4'-P-C4' energy: -32.014 flat angles P-C4'-P energy: -28.642 tors. eta vs tors. theta energy: -52.294 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -603.975013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.975013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.284387 (E_RNA) where: Base-Base interactions energy: -444.908 where: short stacking energy: -170.641 Base-Backbone interact. energy: 0.334 local terms energy: -159.710549 where: bonds (distance) C4'-P energy: -27.431 bonds (distance) P-C4' energy: -26.809 flat angles C4'-P-C4' energy: -30.765 flat angles P-C4'-P energy: -25.475 tors. eta vs tors. theta energy: -49.231 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -584.912003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.912003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.185268 (E_RNA) where: Base-Base interactions energy: -422.776 where: short stacking energy: -167.863 Base-Backbone interact. energy: -0.575 local terms energy: -161.833418 where: bonds (distance) C4'-P energy: -22.778 bonds (distance) P-C4' energy: -31.524 flat angles C4'-P-C4' energy: -32.492 flat angles P-C4'-P energy: -24.949 tors. eta vs tors. theta energy: -50.091 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: 8 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -575.610068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.610068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.020813 (E_RNA) where: Base-Base interactions energy: -416.726 where: short stacking energy: -157.928 Base-Backbone interact. energy: -0.047 local terms energy: -159.247251 where: bonds (distance) C4'-P energy: -26.902 bonds (distance) P-C4' energy: -29.629 flat angles C4'-P-C4' energy: -32.484 flat angles P-C4'-P energy: -21.013 tors. eta vs tors. theta energy: -49.219 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: 6 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -565.758171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.758171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.300324 (E_RNA) where: Base-Base interactions energy: -415.160 where: short stacking energy: -157.469 Base-Backbone interact. energy: -0.055 local terms energy: -151.085353 where: bonds (distance) C4'-P energy: -29.017 bonds (distance) P-C4' energy: -29.022 flat angles C4'-P-C4' energy: -29.302 flat angles P-C4'-P energy: -15.844 tors. eta vs tors. theta energy: -47.900 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -574.558495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.558495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.887420 (E_RNA) where: Base-Base interactions energy: -428.386 where: short stacking energy: -166.634 Base-Backbone interact. energy: -0.001 local terms energy: -146.499914 where: bonds (distance) C4'-P energy: -17.159 bonds (distance) P-C4' energy: -27.285 flat angles C4'-P-C4' energy: -29.621 flat angles P-C4'-P energy: -22.586 tors. eta vs tors. theta energy: -49.849 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: 8, replica: 10 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -554.796953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.796953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.136897 (E_RNA) where: Base-Base interactions energy: -417.231 where: short stacking energy: -161.540 Base-Backbone interact. energy: -0.002 local terms energy: -140.313650 where: bonds (distance) C4'-P energy: -24.366 bonds (distance) P-C4' energy: -15.470 flat angles C4'-P-C4' energy: -28.473 flat angles P-C4'-P energy: -27.225 tors. eta vs tors. theta energy: -44.780 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.409 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -532.044270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.044270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.295990 (E_RNA) where: Base-Base interactions energy: -401.215 where: short stacking energy: -157.003 Base-Backbone interact. energy: -0.032 local terms energy: -131.049159 where: bonds (distance) C4'-P energy: -22.272 bonds (distance) P-C4' energy: -23.503 flat angles C4'-P-C4' energy: -25.067 flat angles P-C4'-P energy: -14.277 tors. eta vs tors. theta energy: -45.931 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: 7 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -539.960603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.960603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.222219 (E_RNA) where: Base-Base interactions energy: -398.528 where: short stacking energy: -147.751 Base-Backbone interact. energy: -0.000 local terms energy: -141.693397 where: bonds (distance) C4'-P energy: -20.161 bonds (distance) P-C4' energy: -24.964 flat angles C4'-P-C4' energy: -30.562 flat angles P-C4'-P energy: -20.923 tors. eta vs tors. theta energy: -45.084 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -614.814088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.814088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.085903 (E_RNA) where: Base-Base interactions energy: -454.311 where: short stacking energy: -175.644 Base-Backbone interact. energy: -0.001 local terms energy: -160.774004 where: bonds (distance) C4'-P energy: -27.213 bonds (distance) P-C4' energy: -26.380 flat angles C4'-P-C4' energy: -33.224 flat angles P-C4'-P energy: -21.309 tors. eta vs tors. theta energy: -52.647 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: 5 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -608.146852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.146852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.385578 (E_RNA) where: Base-Base interactions energy: -438.406 where: short stacking energy: -172.065 Base-Backbone interact. energy: -0.075 local terms energy: -169.904319 where: bonds (distance) C4'-P energy: -35.214 bonds (distance) P-C4' energy: -24.690 flat angles C4'-P-C4' energy: -31.988 flat angles P-C4'-P energy: -25.923 tors. eta vs tors. theta energy: -52.090 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: 426 Temperature: 1.000000 Total energy: -594.608010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.608010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.828321 (E_RNA) where: Base-Base interactions energy: -432.329 where: short stacking energy: -163.857 Base-Backbone interact. energy: -0.000 local terms energy: -163.544822 where: bonds (distance) C4'-P energy: -25.355 bonds (distance) P-C4' energy: -29.712 flat angles C4'-P-C4' energy: -30.890 flat angles P-C4'-P energy: -24.808 tors. eta vs tors. theta energy: -52.780 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.045 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -593.781786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.781786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.098217 (E_RNA) where: Base-Base interactions energy: -440.670 where: short stacking energy: -171.804 Base-Backbone interact. energy: -0.002 local terms energy: -153.617039 where: bonds (distance) C4'-P energy: -27.223 bonds (distance) P-C4' energy: -21.743 flat angles C4'-P-C4' energy: -29.408 flat angles P-C4'-P energy: -23.402 tors. eta vs tors. theta energy: -51.841 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -580.634036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.634036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.135539 (E_RNA) where: Base-Base interactions energy: -422.277 where: short stacking energy: -167.597 Base-Backbone interact. energy: -0.014 local terms energy: -158.843926 where: bonds (distance) C4'-P energy: -29.955 bonds (distance) P-C4' energy: -24.469 flat angles C4'-P-C4' energy: -33.222 flat angles P-C4'-P energy: -22.426 tors. eta vs tors. theta energy: -48.772 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: 8 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -581.153922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.153922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.093839 (E_RNA) where: Base-Base interactions energy: -428.569 where: short stacking energy: -169.079 Base-Backbone interact. energy: -0.001 local terms energy: -153.523837 where: bonds (distance) C4'-P energy: -26.157 bonds (distance) P-C4' energy: -22.986 flat angles C4'-P-C4' energy: -31.008 flat angles P-C4'-P energy: -21.506 tors. eta vs tors. theta energy: -51.868 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -560.650789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.650789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.899154 (E_RNA) where: Base-Base interactions energy: -421.512 where: short stacking energy: -157.606 Base-Backbone interact. energy: -0.015 local terms energy: -139.942764 where: bonds (distance) C4'-P energy: -16.408 bonds (distance) P-C4' energy: -24.956 flat angles C4'-P-C4' energy: -32.069 flat angles P-C4'-P energy: -18.582 tors. eta vs tors. theta energy: -47.928 Dist. restrs. and SS energy: 0.248 (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: 2 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -563.701631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.701631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.104709 (E_RNA) where: Base-Base interactions energy: -411.944 where: short stacking energy: -153.299 Base-Backbone interact. energy: -0.372 local terms energy: -151.788923 where: bonds (distance) C4'-P energy: -24.951 bonds (distance) P-C4' energy: -29.066 flat angles C4'-P-C4' energy: -31.420 flat angles P-C4'-P energy: -17.673 tors. eta vs tors. theta energy: -48.679 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: 7 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -560.825700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.825700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.120977 (E_RNA) where: Base-Base interactions energy: -418.712 where: short stacking energy: -160.383 Base-Backbone interact. energy: -0.001 local terms energy: -142.408224 where: bonds (distance) C4'-P energy: -23.107 bonds (distance) P-C4' energy: -20.588 flat angles C4'-P-C4' energy: -31.092 flat angles P-C4'-P energy: -20.081 tors. eta vs tors. theta energy: -47.540 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: 426 Temperature: 1.350000 Total energy: -522.867049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.867049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.480057 (E_RNA) where: Base-Base interactions energy: -396.922 where: short stacking energy: -150.058 Base-Backbone interact. energy: -0.150 local terms energy: -126.408282 where: bonds (distance) C4'-P energy: -11.215 bonds (distance) P-C4' energy: -20.027 flat angles C4'-P-C4' energy: -31.811 flat angles P-C4'-P energy: -17.452 tors. eta vs tors. theta energy: -45.903 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: 1, replica: 1 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -612.615135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.615135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.789901 (E_RNA) where: Base-Base interactions energy: -443.545 where: short stacking energy: -171.958 Base-Backbone interact. energy: -0.001 local terms energy: -169.244502 where: bonds (distance) C4'-P energy: -26.858 bonds (distance) P-C4' energy: -29.173 flat angles C4'-P-C4' energy: -35.227 flat angles P-C4'-P energy: -27.336 tors. eta vs tors. theta energy: -50.650 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -607.892580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.892580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.966303 (E_RNA) where: Base-Base interactions energy: -438.292 where: short stacking energy: -173.915 Base-Backbone interact. energy: -0.241 local terms energy: -170.339987 where: bonds (distance) C4'-P energy: -32.897 bonds (distance) P-C4' energy: -30.037 flat angles C4'-P-C4' energy: -34.621 flat angles P-C4'-P energy: -22.121 tors. eta vs tors. theta energy: -50.664 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.907 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -597.320500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.320500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.375223 (E_RNA) where: Base-Base interactions energy: -443.870 where: short stacking energy: -172.361 Base-Backbone interact. energy: -0.006 local terms energy: -153.498934 where: bonds (distance) C4'-P energy: -25.017 bonds (distance) P-C4' energy: -25.460 flat angles C4'-P-C4' energy: -28.470 flat angles P-C4'-P energy: -24.627 tors. eta vs tors. theta energy: -49.925 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: 4, replica: 6 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -586.974753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.974753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.234150 (E_RNA) where: Base-Base interactions energy: -433.285 where: short stacking energy: -164.501 Base-Backbone interact. energy: -0.008 local terms energy: -153.941507 where: bonds (distance) C4'-P energy: -26.315 bonds (distance) P-C4' energy: -25.116 flat angles C4'-P-C4' energy: -30.683 flat angles P-C4'-P energy: -20.828 tors. eta vs tors. theta energy: -51.000 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -587.811567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.811567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.850317 (E_RNA) where: Base-Base interactions energy: -430.403 where: short stacking energy: -164.936 Base-Backbone interact. energy: -0.001 local terms energy: -157.835200 where: bonds (distance) C4'-P energy: -30.383 bonds (distance) P-C4' energy: -23.483 flat angles C4'-P-C4' energy: -29.118 flat angles P-C4'-P energy: -23.364 tors. eta vs tors. theta energy: -51.486 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.389 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -573.073244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.073244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.244041 (E_RNA) where: Base-Base interactions energy: -412.855 where: short stacking energy: -160.773 Base-Backbone interact. energy: -0.212 local terms energy: -160.578031 where: bonds (distance) C4'-P energy: -28.926 bonds (distance) P-C4' energy: -27.121 flat angles C4'-P-C4' energy: -33.256 flat angles P-C4'-P energy: -21.531 tors. eta vs tors. theta energy: -49.744 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.401 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -570.581190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.581190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.003439 (E_RNA) where: Base-Base interactions energy: -422.453 where: short stacking energy: -161.946 Base-Backbone interact. energy: -0.005 local terms energy: -148.544746 where: bonds (distance) C4'-P energy: -25.634 bonds (distance) P-C4' energy: -25.407 flat angles C4'-P-C4' energy: -31.822 flat angles P-C4'-P energy: -16.585 tors. eta vs tors. theta energy: -49.096 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -560.289111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.289111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.626296 (E_RNA) where: Base-Base interactions energy: -422.935 where: short stacking energy: -159.776 Base-Backbone interact. energy: -0.002 local terms energy: -137.689403 where: bonds (distance) C4'-P energy: -21.078 bonds (distance) P-C4' energy: -20.198 flat angles C4'-P-C4' energy: -25.154 flat angles P-C4'-P energy: -22.109 tors. eta vs tors. theta energy: -49.149 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -553.797734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.797734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.114908 (E_RNA) where: Base-Base interactions energy: -415.001 where: short stacking energy: -156.903 Base-Backbone interact. energy: -0.010 local terms energy: -139.104758 where: bonds (distance) C4'-P energy: -15.203 bonds (distance) P-C4' energy: -23.646 flat angles C4'-P-C4' energy: -30.892 flat angles P-C4'-P energy: -19.961 tors. eta vs tors. theta energy: -49.403 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: 10, replica: 3 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -535.009115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.009115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.139465 (E_RNA) where: Base-Base interactions energy: -407.976 where: short stacking energy: -146.750 Base-Backbone interact. energy: -0.034 local terms energy: -127.129874 where: bonds (distance) C4'-P energy: -16.700 bonds (distance) P-C4' energy: -19.763 flat angles C4'-P-C4' energy: -28.612 flat angles P-C4'-P energy: -15.661 tors. eta vs tors. theta energy: -46.394 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: 1, replica: 5 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -614.753065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.753065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.024199 (E_RNA) where: Base-Base interactions energy: -449.070 where: short stacking energy: -176.507 Base-Backbone interact. energy: -0.123 local terms energy: -165.830548 where: bonds (distance) C4'-P energy: -28.713 bonds (distance) P-C4' energy: -26.283 flat angles C4'-P-C4' energy: -35.548 flat angles P-C4'-P energy: -25.402 tors. eta vs tors. theta energy: -49.885 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -603.022109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.022109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.224994 (E_RNA) where: Base-Base interactions energy: -443.242 where: short stacking energy: -167.954 Base-Backbone interact. energy: -0.001 local terms energy: -159.982280 where: bonds (distance) C4'-P energy: -26.461 bonds (distance) P-C4' energy: -33.939 flat angles C4'-P-C4' energy: -27.159 flat angles P-C4'-P energy: -22.385 tors. eta vs tors. theta energy: -50.038 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -592.111229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.111229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.454504 (E_RNA) where: Base-Base interactions energy: -438.577 where: short stacking energy: -170.689 Base-Backbone interact. energy: -0.001 local terms energy: -153.876600 where: bonds (distance) C4'-P energy: -29.704 bonds (distance) P-C4' energy: -18.311 flat angles C4'-P-C4' energy: -31.177 flat angles P-C4'-P energy: -23.479 tors. eta vs tors. theta energy: -51.205 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: 4 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -592.715853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.715853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.153323 (E_RNA) where: Base-Base interactions energy: -433.027 where: short stacking energy: -167.739 Base-Backbone interact. energy: -0.342 local terms energy: -159.784147 where: bonds (distance) C4'-P energy: -25.457 bonds (distance) P-C4' energy: -30.915 flat angles C4'-P-C4' energy: -29.132 flat angles P-C4'-P energy: -24.043 tors. eta vs tors. theta energy: -50.236 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: 9 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -584.711529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.711529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.838288 (E_RNA) where: Base-Base interactions energy: -430.691 where: short stacking energy: -161.990 Base-Backbone interact. energy: -0.000 local terms energy: -154.146342 where: bonds (distance) C4'-P energy: -28.884 bonds (distance) P-C4' energy: -24.439 flat angles C4'-P-C4' energy: -30.228 flat angles P-C4'-P energy: -21.828 tors. eta vs tors. theta energy: -48.768 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: 10 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -589.612244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.612244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.685888 (E_RNA) where: Base-Base interactions energy: -428.775 where: short stacking energy: -161.720 Base-Backbone interact. energy: -0.001 local terms energy: -161.028730 where: bonds (distance) C4'-P energy: -25.506 bonds (distance) P-C4' energy: -29.405 flat angles C4'-P-C4' energy: -32.816 flat angles P-C4'-P energy: -23.782 tors. eta vs tors. theta energy: -49.520 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -565.412836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.412836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.605789 (E_RNA) where: Base-Base interactions energy: -420.490 where: short stacking energy: -163.072 Base-Backbone interact. energy: 0.196 local terms energy: -145.311934 where: bonds (distance) C4'-P energy: -21.001 bonds (distance) P-C4' energy: -26.609 flat angles C4'-P-C4' energy: -29.274 flat angles P-C4'-P energy: -22.508 tors. eta vs tors. theta energy: -45.920 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: 7 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -562.614886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.614886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.060577 (E_RNA) where: Base-Base interactions energy: -423.959 where: short stacking energy: -161.514 Base-Backbone interact. energy: -0.003 local terms energy: -139.098542 where: bonds (distance) C4'-P energy: -25.258 bonds (distance) P-C4' energy: -22.043 flat angles C4'-P-C4' energy: -25.508 flat angles P-C4'-P energy: -19.391 tors. eta vs tors. theta energy: -46.898 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -552.995696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.995696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.374115 (E_RNA) where: Base-Base interactions energy: -405.530 where: short stacking energy: -154.796 Base-Backbone interact. energy: -0.011 local terms energy: -147.833732 where: bonds (distance) C4'-P energy: -25.515 bonds (distance) P-C4' energy: -24.636 flat angles C4'-P-C4' energy: -34.011 flat angles P-C4'-P energy: -15.728 tors. eta vs tors. theta energy: -47.944 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: 10, replica: 2 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -542.721081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.721081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.046167 (E_RNA) where: Base-Base interactions energy: -411.847 where: short stacking energy: -158.409 Base-Backbone interact. energy: -0.086 local terms energy: -131.113890 where: bonds (distance) C4'-P energy: -17.996 bonds (distance) P-C4' energy: -23.320 flat angles C4'-P-C4' energy: -27.136 flat angles P-C4'-P energy: -13.721 tors. eta vs tors. theta energy: -48.940 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: 1, replica: 5 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -607.332091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.332091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.591780 (E_RNA) where: Base-Base interactions energy: -440.514 where: short stacking energy: -167.801 Base-Backbone interact. energy: -0.001 local terms energy: -167.077597 where: bonds (distance) C4'-P energy: -24.374 bonds (distance) P-C4' energy: -30.478 flat angles C4'-P-C4' energy: -33.008 flat angles P-C4'-P energy: -28.210 tors. eta vs tors. theta energy: -51.007 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: 6 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -607.225973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.225973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.419932 (E_RNA) where: Base-Base interactions energy: -437.384 where: short stacking energy: -170.159 Base-Backbone interact. energy: -0.253 local terms energy: -169.782450 where: bonds (distance) C4'-P energy: -32.424 bonds (distance) P-C4' energy: -27.753 flat angles C4'-P-C4' energy: -31.033 flat angles P-C4'-P energy: -25.635 tors. eta vs tors. theta energy: -52.937 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: 429 Temperature: 1.000000 Total energy: -598.645507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.645507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.012904 (E_RNA) where: Base-Base interactions energy: -439.882 where: short stacking energy: -172.084 Base-Backbone interact. energy: -0.005 local terms energy: -159.126436 where: bonds (distance) C4'-P energy: -25.791 bonds (distance) P-C4' energy: -27.285 flat angles C4'-P-C4' energy: -33.273 flat angles P-C4'-P energy: -22.975 tors. eta vs tors. theta energy: -49.802 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -591.739583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.739583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.480269 (E_RNA) where: Base-Base interactions energy: -435.163 where: short stacking energy: -170.566 Base-Backbone interact. energy: -0.142 local terms energy: -157.174734 where: bonds (distance) C4'-P energy: -26.128 bonds (distance) P-C4' energy: -27.262 flat angles C4'-P-C4' energy: -29.856 flat angles P-C4'-P energy: -25.109 tors. eta vs tors. theta energy: -48.821 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -584.194387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.194387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.293344 (E_RNA) where: Base-Base interactions energy: -431.219 where: short stacking energy: -165.818 Base-Backbone interact. energy: -0.280 local terms energy: -153.884743 where: bonds (distance) C4'-P energy: -25.964 bonds (distance) P-C4' energy: -27.151 flat angles C4'-P-C4' energy: -32.335 flat angles P-C4'-P energy: -19.797 tors. eta vs tors. theta energy: -48.637 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.090 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -589.492598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.492598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.514997 (E_RNA) where: Base-Base interactions energy: -433.063 where: short stacking energy: -165.074 Base-Backbone interact. energy: -0.002 local terms energy: -156.449521 where: bonds (distance) C4'-P energy: -21.255 bonds (distance) P-C4' energy: -25.843 flat angles C4'-P-C4' energy: -34.492 flat angles P-C4'-P energy: -25.586 tors. eta vs tors. theta energy: -49.273 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -579.488471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.488471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.741453 (E_RNA) where: Base-Base interactions energy: -429.580 where: short stacking energy: -161.465 Base-Backbone interact. energy: -0.002 local terms energy: -150.496939 where: bonds (distance) C4'-P energy: -30.933 bonds (distance) P-C4' energy: -23.036 flat angles C4'-P-C4' energy: -26.168 flat angles P-C4'-P energy: -20.787 tors. eta vs tors. theta energy: -49.573 Dist. restrs. and SS energy: 0.253 (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: 7 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -557.847155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.847155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.301540 (E_RNA) where: Base-Base interactions energy: -408.582 where: short stacking energy: -160.085 Base-Backbone interact. energy: -0.003 local terms energy: -149.715867 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -18.414 flat angles C4'-P-C4' energy: -30.634 flat angles P-C4'-P energy: -24.992 tors. eta vs tors. theta energy: -48.471 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: 3 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -536.537379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.537379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.915246 (E_RNA) where: Base-Base interactions energy: -401.935 where: short stacking energy: -150.114 Base-Backbone interact. energy: -0.053 local terms energy: -134.927117 where: bonds (distance) C4'-P energy: -16.451 bonds (distance) P-C4' energy: -22.431 flat angles C4'-P-C4' energy: -25.711 flat angles P-C4'-P energy: -20.952 tors. eta vs tors. theta energy: -49.382 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: 10, replica: 2 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -554.568009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.568009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.810890 (E_RNA) where: Base-Base interactions energy: -419.510 where: short stacking energy: -160.172 Base-Backbone interact. energy: -0.416 local terms energy: -134.885353 where: bonds (distance) C4'-P energy: -18.614 bonds (distance) P-C4' energy: -22.958 flat angles C4'-P-C4' energy: -23.478 flat angles P-C4'-P energy: -21.756 tors. eta vs tors. theta energy: -48.079 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -611.778638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.778638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.971259 (E_RNA) where: Base-Base interactions energy: -446.916 where: short stacking energy: -171.056 Base-Backbone interact. energy: -0.001 local terms energy: -165.053896 where: bonds (distance) C4'-P energy: -29.643 bonds (distance) P-C4' energy: -30.911 flat angles C4'-P-C4' energy: -32.572 flat angles P-C4'-P energy: -19.970 tors. eta vs tors. theta energy: -51.958 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -613.160280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.160280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.199133 (E_RNA) where: Base-Base interactions energy: -445.528 where: short stacking energy: -171.375 Base-Backbone interact. energy: -0.240 local terms energy: -167.431849 where: bonds (distance) C4'-P energy: -27.151 bonds (distance) P-C4' energy: -32.066 flat angles C4'-P-C4' energy: -33.502 flat angles P-C4'-P energy: -23.952 tors. eta vs tors. theta energy: -50.760 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -599.419854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.419854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.594889 (E_RNA) where: Base-Base interactions energy: -440.868 where: short stacking energy: -170.196 Base-Backbone interact. energy: -0.000 local terms energy: -158.726561 where: bonds (distance) C4'-P energy: -26.312 bonds (distance) P-C4' energy: -25.806 flat angles C4'-P-C4' energy: -33.935 flat angles P-C4'-P energy: -23.855 tors. eta vs tors. theta energy: -48.818 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: 4, replica: 1 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -600.759235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.759235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.065875 (E_RNA) where: Base-Base interactions energy: -437.678 where: short stacking energy: -166.002 Base-Backbone interact. energy: -0.001 local terms energy: -163.387133 where: bonds (distance) C4'-P energy: -28.822 bonds (distance) P-C4' energy: -28.325 flat angles C4'-P-C4' energy: -29.260 flat angles P-C4'-P energy: -26.474 tors. eta vs tors. theta energy: -50.507 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: 430 Temperature: 1.100000 Total energy: -585.704893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.704893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.867692 (E_RNA) where: Base-Base interactions energy: -437.894 where: short stacking energy: -169.204 Base-Backbone interact. energy: 0.314 local terms energy: -148.287304 where: bonds (distance) C4'-P energy: -24.636 bonds (distance) P-C4' energy: -24.821 flat angles C4'-P-C4' energy: -29.005 flat angles P-C4'-P energy: -20.058 tors. eta vs tors. theta energy: -49.768 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -578.864765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.864765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.296140 (E_RNA) where: Base-Base interactions energy: -417.364 where: short stacking energy: -162.966 Base-Backbone interact. energy: -0.001 local terms energy: -161.930739 where: bonds (distance) C4'-P energy: -25.439 bonds (distance) P-C4' energy: -31.546 flat angles C4'-P-C4' energy: -32.123 flat angles P-C4'-P energy: -22.652 tors. eta vs tors. theta energy: -50.172 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -563.569065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.569065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.154733 (E_RNA) where: Base-Base interactions energy: -412.378 where: short stacking energy: -158.165 Base-Backbone interact. energy: -0.001 local terms energy: -151.775542 where: bonds (distance) C4'-P energy: -24.716 bonds (distance) P-C4' energy: -23.606 flat angles C4'-P-C4' energy: -31.959 flat angles P-C4'-P energy: -22.845 tors. eta vs tors. theta energy: -48.651 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -572.596870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.596870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.851439 (E_RNA) where: Base-Base interactions energy: -423.956 where: short stacking energy: -168.139 Base-Backbone interact. energy: 0.377 local terms energy: -149.273029 where: bonds (distance) C4'-P energy: -29.662 bonds (distance) P-C4' energy: -17.310 flat angles C4'-P-C4' energy: -29.827 flat angles P-C4'-P energy: -22.961 tors. eta vs tors. theta energy: -49.513 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -552.486473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.486473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.335529 (E_RNA) where: Base-Base interactions energy: -410.300 where: short stacking energy: -156.837 Base-Backbone interact. energy: -0.003 local terms energy: -143.032609 where: bonds (distance) C4'-P energy: -25.878 bonds (distance) P-C4' energy: -21.157 flat angles C4'-P-C4' energy: -29.717 flat angles P-C4'-P energy: -18.482 tors. eta vs tors. theta energy: -47.798 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -540.439466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.439466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.851760 (E_RNA) where: Base-Base interactions energy: -408.203 where: short stacking energy: -156.781 Base-Backbone interact. energy: -0.631 local terms energy: -132.018206 where: bonds (distance) C4'-P energy: -24.690 bonds (distance) P-C4' energy: -22.241 flat angles C4'-P-C4' energy: -26.935 flat angles P-C4'-P energy: -12.761 tors. eta vs tors. theta energy: -45.390 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: 1, replica: 5 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -612.691515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.691515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.879994 (E_RNA) where: Base-Base interactions energy: -443.171 where: short stacking energy: -171.367 Base-Backbone interact. energy: -0.009 local terms energy: -169.700659 where: bonds (distance) C4'-P energy: -26.969 bonds (distance) P-C4' energy: -32.215 flat angles C4'-P-C4' energy: -33.485 flat angles P-C4'-P energy: -25.394 tors. eta vs tors. theta energy: -51.638 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -603.270200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.270200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.558256 (E_RNA) where: Base-Base interactions energy: -442.209 where: short stacking energy: -170.323 Base-Backbone interact. energy: -0.000 local terms energy: -161.349025 where: bonds (distance) C4'-P energy: -25.218 bonds (distance) P-C4' energy: -24.409 flat angles C4'-P-C4' energy: -34.687 flat angles P-C4'-P energy: -28.009 tors. eta vs tors. theta energy: -49.026 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: 431 Temperature: 1.000000 Total energy: -595.790557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.790557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.211783 (E_RNA) where: Base-Base interactions energy: -439.682 where: short stacking energy: -170.745 Base-Backbone interact. energy: -0.001 local terms energy: -156.529141 where: bonds (distance) C4'-P energy: -26.629 bonds (distance) P-C4' energy: -26.141 flat angles C4'-P-C4' energy: -35.395 flat angles P-C4'-P energy: -19.580 tors. eta vs tors. theta energy: -48.784 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: 1 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -588.852694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.852694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.287611 (E_RNA) where: Base-Base interactions energy: -438.585 where: short stacking energy: -170.194 Base-Backbone interact. energy: -0.004 local terms energy: -150.900531 where: bonds (distance) C4'-P energy: -23.865 bonds (distance) P-C4' energy: -25.240 flat angles C4'-P-C4' energy: -33.328 flat angles P-C4'-P energy: -18.044 tors. eta vs tors. theta energy: -50.424 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -583.540654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.540654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.590111 (E_RNA) where: Base-Base interactions energy: -420.797 where: short stacking energy: -156.724 Base-Backbone interact. energy: -0.000 local terms energy: -162.792685 where: bonds (distance) C4'-P energy: -28.404 bonds (distance) P-C4' energy: -30.410 flat angles C4'-P-C4' energy: -32.317 flat angles P-C4'-P energy: -24.430 tors. eta vs tors. theta energy: -47.231 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -581.779786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.779786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.189455 (E_RNA) where: Base-Base interactions energy: -422.409 where: short stacking energy: -167.073 Base-Backbone interact. energy: -0.001 local terms energy: -159.779920 where: bonds (distance) C4'-P energy: -22.592 bonds (distance) P-C4' energy: -25.607 flat angles C4'-P-C4' energy: -34.656 flat angles P-C4'-P energy: -27.370 tors. eta vs tors. theta energy: -49.554 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -574.872134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.872134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.336217 (E_RNA) where: Base-Base interactions energy: -420.259 where: short stacking energy: -160.336 Base-Backbone interact. energy: -0.001 local terms energy: -155.231018 where: bonds (distance) C4'-P energy: -24.742 bonds (distance) P-C4' energy: -30.346 flat angles C4'-P-C4' energy: -30.497 flat angles P-C4'-P energy: -20.550 tors. eta vs tors. theta energy: -49.096 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -568.235101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.235101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.414177 (E_RNA) where: Base-Base interactions energy: -419.864 where: short stacking energy: -164.837 Base-Backbone interact. energy: -0.001 local terms energy: -148.549229 where: bonds (distance) C4'-P energy: -20.898 bonds (distance) P-C4' energy: -22.465 flat angles C4'-P-C4' energy: -30.228 flat angles P-C4'-P energy: -25.736 tors. eta vs tors. theta energy: -49.222 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -568.212722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.212722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.531408 (E_RNA) where: Base-Base interactions energy: -417.797 where: short stacking energy: -160.576 Base-Backbone interact. energy: -0.004 local terms energy: -150.730041 where: bonds (distance) C4'-P energy: -22.897 bonds (distance) P-C4' energy: -26.338 flat angles C4'-P-C4' energy: -29.080 flat angles P-C4'-P energy: -22.542 tors. eta vs tors. theta energy: -49.873 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: 10, replica: 3 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -538.670580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.670580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.775470 (E_RNA) where: Base-Base interactions energy: -414.106 where: short stacking energy: -161.580 Base-Backbone interact. energy: -0.240 local terms energy: -124.997149 where: bonds (distance) C4'-P energy: -24.345 bonds (distance) P-C4' energy: -20.804 flat angles C4'-P-C4' energy: -17.564 flat angles P-C4'-P energy: -15.723 tors. eta vs tors. theta energy: -46.561 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.568 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -613.771558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.771558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.960360 (E_RNA) where: Base-Base interactions energy: -451.027 where: short stacking energy: -172.296 Base-Backbone interact. energy: -0.000 local terms energy: -162.932608 where: bonds (distance) C4'-P energy: -28.184 bonds (distance) P-C4' energy: -27.671 flat angles C4'-P-C4' energy: -29.590 flat angles P-C4'-P energy: -27.587 tors. eta vs tors. theta energy: -49.900 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: 5 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -601.416731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.416731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.491040 (E_RNA) where: Base-Base interactions energy: -438.766 where: short stacking energy: -168.938 Base-Backbone interact. energy: -0.003 local terms energy: -162.722448 where: bonds (distance) C4'-P energy: -28.327 bonds (distance) P-C4' energy: -27.362 flat angles C4'-P-C4' energy: -31.797 flat angles P-C4'-P energy: -23.709 tors. eta vs tors. theta energy: -51.528 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: 1 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -607.828937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.828937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.921298 (E_RNA) where: Base-Base interactions energy: -441.305 where: short stacking energy: -167.277 Base-Backbone interact. energy: -0.004 local terms energy: -167.214331 where: bonds (distance) C4'-P energy: -29.542 bonds (distance) P-C4' energy: -31.647 flat angles C4'-P-C4' energy: -33.392 flat angles P-C4'-P energy: -21.041 tors. eta vs tors. theta energy: -51.593 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.602 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -591.218783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.218783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.389652 (E_RNA) where: Base-Base interactions energy: -433.358 where: short stacking energy: -164.234 Base-Backbone interact. energy: -0.009 local terms energy: -158.021827 where: bonds (distance) C4'-P energy: -25.926 bonds (distance) P-C4' energy: -25.298 flat angles C4'-P-C4' energy: -33.599 flat angles P-C4'-P energy: -25.033 tors. eta vs tors. theta energy: -48.166 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -582.666007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.666007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.852782 (E_RNA) where: Base-Base interactions energy: -429.782 where: short stacking energy: -162.436 Base-Backbone interact. energy: -0.001 local terms energy: -153.070149 where: bonds (distance) C4'-P energy: -25.708 bonds (distance) P-C4' energy: -19.745 flat angles C4'-P-C4' energy: -32.617 flat angles P-C4'-P energy: -25.937 tors. eta vs tors. theta energy: -49.062 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -568.110881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.110881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.330525 (E_RNA) where: Base-Base interactions energy: -430.355 where: short stacking energy: -166.732 Base-Backbone interact. energy: -0.001 local terms energy: -137.974116 where: bonds (distance) C4'-P energy: -22.185 bonds (distance) P-C4' energy: -20.869 flat angles C4'-P-C4' energy: -29.846 flat angles P-C4'-P energy: -15.206 tors. eta vs tors. theta energy: -49.869 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -572.838261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.838261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.065331 (E_RNA) where: Base-Base interactions energy: -424.989 where: short stacking energy: -158.905 Base-Backbone interact. energy: -0.006 local terms energy: -148.070589 where: bonds (distance) C4'-P energy: -22.385 bonds (distance) P-C4' energy: -24.695 flat angles C4'-P-C4' energy: -32.006 flat angles P-C4'-P energy: -19.511 tors. eta vs tors. theta energy: -49.473 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -567.173289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.173289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.553172 (E_RNA) where: Base-Base interactions energy: -419.674 where: short stacking energy: -162.612 Base-Backbone interact. energy: -0.049 local terms energy: -147.829299 where: bonds (distance) C4'-P energy: -27.636 bonds (distance) P-C4' energy: -19.009 flat angles C4'-P-C4' energy: -30.849 flat angles P-C4'-P energy: -20.235 tors. eta vs tors. theta energy: -50.100 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: 3 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -549.468932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.468932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.855556 (E_RNA) where: Base-Base interactions energy: -407.767 where: short stacking energy: -157.822 Base-Backbone interact. energy: -0.243 local terms energy: -141.845001 where: bonds (distance) C4'-P energy: -24.681 bonds (distance) P-C4' energy: -25.829 flat angles C4'-P-C4' energy: -28.293 flat angles P-C4'-P energy: -17.888 tors. eta vs tors. theta energy: -45.155 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: 10, replica: 10 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -544.025474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.025474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.544337 (E_RNA) where: Base-Base interactions energy: -401.280 where: short stacking energy: -152.699 Base-Backbone interact. energy: 0.331 local terms energy: -144.251371 where: bonds (distance) C4'-P energy: -23.682 bonds (distance) P-C4' energy: -26.326 flat angles C4'-P-C4' energy: -28.975 flat angles P-C4'-P energy: -19.500 tors. eta vs tors. theta energy: -45.768 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.657 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -619.632004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.632004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.896726 (E_RNA) where: Base-Base interactions energy: -453.485 where: short stacking energy: -173.028 Base-Backbone interact. energy: -0.211 local terms energy: -166.200747 where: bonds (distance) C4'-P energy: -25.981 bonds (distance) P-C4' energy: -27.217 flat angles C4'-P-C4' energy: -32.401 flat angles P-C4'-P energy: -28.264 tors. eta vs tors. theta energy: -52.338 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: 1 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -606.984660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.984660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.100907 (E_RNA) where: Base-Base interactions energy: -442.459 where: short stacking energy: -172.016 Base-Backbone interact. energy: -0.002 local terms energy: -164.640659 where: bonds (distance) C4'-P energy: -24.418 bonds (distance) P-C4' energy: -32.397 flat angles C4'-P-C4' energy: -33.726 flat angles P-C4'-P energy: -22.425 tors. eta vs tors. theta energy: -51.675 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -607.632803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.632803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.771505 (E_RNA) where: Base-Base interactions energy: -437.033 where: short stacking energy: -173.412 Base-Backbone interact. energy: -0.124 local terms energy: -170.614843 where: bonds (distance) C4'-P energy: -31.849 bonds (distance) P-C4' energy: -28.647 flat angles C4'-P-C4' energy: -33.786 flat angles P-C4'-P energy: -24.824 tors. eta vs tors. theta energy: -51.509 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -598.209744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.209744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.457177 (E_RNA) where: Base-Base interactions energy: -434.106 where: short stacking energy: -162.703 Base-Backbone interact. energy: -0.002 local terms energy: -164.348880 where: bonds (distance) C4'-P energy: -25.866 bonds (distance) P-C4' energy: -31.144 flat angles C4'-P-C4' energy: -33.625 flat angles P-C4'-P energy: -23.284 tors. eta vs tors. theta energy: -50.430 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -584.258519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.258519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.362887 (E_RNA) where: Base-Base interactions energy: -432.870 where: short stacking energy: -161.767 Base-Backbone interact. energy: -0.001 local terms energy: -152.133199 where: bonds (distance) C4'-P energy: -30.470 bonds (distance) P-C4' energy: -24.421 flat angles C4'-P-C4' energy: -27.687 flat angles P-C4'-P energy: -22.726 tors. eta vs tors. theta energy: -46.829 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.642 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -580.911869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.911869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.082761 (E_RNA) where: Base-Base interactions energy: -427.811 where: short stacking energy: -168.443 Base-Backbone interact. energy: -0.123 local terms energy: -153.148140 where: bonds (distance) C4'-P energy: -24.019 bonds (distance) P-C4' energy: -28.329 flat angles C4'-P-C4' energy: -29.655 flat angles P-C4'-P energy: -23.512 tors. eta vs tors. theta energy: -47.634 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: 7, replica: 7 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -568.594117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.594117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.469771 (E_RNA) where: Base-Base interactions energy: -418.160 where: short stacking energy: -158.955 Base-Backbone interact. energy: -0.007 local terms energy: -151.302474 where: bonds (distance) C4'-P energy: -22.610 bonds (distance) P-C4' energy: -27.085 flat angles C4'-P-C4' energy: -34.002 flat angles P-C4'-P energy: -20.356 tors. eta vs tors. theta energy: -47.250 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -543.457501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.457501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.209427 (E_RNA) where: Base-Base interactions energy: -402.783 where: short stacking energy: -151.030 Base-Backbone interact. energy: -0.016 local terms energy: -141.410549 where: bonds (distance) C4'-P energy: -22.730 bonds (distance) P-C4' energy: -24.589 flat angles C4'-P-C4' energy: -24.234 flat angles P-C4'-P energy: -21.661 tors. eta vs tors. theta energy: -48.197 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: 9, replica: 4 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -567.948546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.948546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.169391 (E_RNA) where: Base-Base interactions energy: -420.541 where: short stacking energy: -163.156 Base-Backbone interact. energy: -0.051 local terms energy: -148.805651 where: bonds (distance) C4'-P energy: -20.733 bonds (distance) P-C4' energy: -24.335 flat angles C4'-P-C4' energy: -28.826 flat angles P-C4'-P energy: -24.450 tors. eta vs tors. theta energy: -50.461 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.229 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -552.472851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.472851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.741105 (E_RNA) where: Base-Base interactions energy: -406.236 where: short stacking energy: -156.469 Base-Backbone interact. energy: -0.001 local terms energy: -148.598160 where: bonds (distance) C4'-P energy: -26.893 bonds (distance) P-C4' energy: -21.061 flat angles C4'-P-C4' energy: -30.168 flat angles P-C4'-P energy: -20.004 tors. eta vs tors. theta energy: -50.472 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.094 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -611.646917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.646917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.013701 (E_RNA) where: Base-Base interactions energy: -444.140 where: short stacking energy: -175.947 Base-Backbone interact. energy: -0.003 local terms energy: -167.870718 where: bonds (distance) C4'-P energy: -28.707 bonds (distance) P-C4' energy: -27.754 flat angles C4'-P-C4' energy: -32.047 flat angles P-C4'-P energy: -26.360 tors. eta vs tors. theta energy: -53.003 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -607.880561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.880561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.046354 (E_RNA) where: Base-Base interactions energy: -449.589 where: short stacking energy: -176.968 Base-Backbone interact. energy: -0.003 local terms energy: -158.454813 where: bonds (distance) C4'-P energy: -14.521 bonds (distance) P-C4' energy: -31.754 flat angles C4'-P-C4' energy: -32.564 flat angles P-C4'-P energy: -27.076 tors. eta vs tors. theta energy: -52.539 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -606.519425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.519425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.670623 (E_RNA) where: Base-Base interactions energy: -444.136 where: short stacking energy: -170.184 Base-Backbone interact. energy: -0.000 local terms energy: -162.534436 where: bonds (distance) C4'-P energy: -27.501 bonds (distance) P-C4' energy: -30.594 flat angles C4'-P-C4' energy: -30.302 flat angles P-C4'-P energy: -22.241 tors. eta vs tors. theta energy: -51.896 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -599.709329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.709329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.824399 (E_RNA) where: Base-Base interactions energy: -441.975 where: short stacking energy: -167.726 Base-Backbone interact. energy: -0.007 local terms energy: -157.842221 where: bonds (distance) C4'-P energy: -28.658 bonds (distance) P-C4' energy: -24.647 flat angles C4'-P-C4' energy: -28.965 flat angles P-C4'-P energy: -22.626 tors. eta vs tors. theta energy: -52.945 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: 434 Temperature: 1.100000 Total energy: -587.550773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.550773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.664487 (E_RNA) where: Base-Base interactions energy: -427.842 where: short stacking energy: -168.996 Base-Backbone interact. energy: -0.001 local terms energy: -159.821272 where: bonds (distance) C4'-P energy: -31.434 bonds (distance) P-C4' energy: -26.509 flat angles C4'-P-C4' energy: -29.066 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: -49.952 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -577.762717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.762717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.975290 (E_RNA) where: Base-Base interactions energy: -427.184 where: short stacking energy: -166.805 Base-Backbone interact. energy: -0.001 local terms energy: -151.034421 where: bonds (distance) C4'-P energy: -20.947 bonds (distance) P-C4' energy: -26.379 flat angles C4'-P-C4' energy: -30.066 flat angles P-C4'-P energy: -22.826 tors. eta vs tors. theta energy: -50.816 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -568.149151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.149151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.347123 (E_RNA) where: Base-Base interactions energy: -410.907 where: short stacking energy: -161.601 Base-Backbone interact. energy: -0.121 local terms energy: -157.318870 where: bonds (distance) C4'-P energy: -23.181 bonds (distance) P-C4' energy: -30.895 flat angles C4'-P-C4' energy: -33.890 flat angles P-C4'-P energy: -22.785 tors. eta vs tors. theta energy: -46.569 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -559.622062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.622062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.035743 (E_RNA) where: Base-Base interactions energy: -426.450 where: short stacking energy: -164.570 Base-Backbone interact. energy: -0.002 local terms energy: -133.583833 where: bonds (distance) C4'-P energy: -13.549 bonds (distance) P-C4' energy: -21.373 flat angles C4'-P-C4' energy: -31.328 flat angles P-C4'-P energy: -18.292 tors. eta vs tors. theta energy: -49.043 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: 4 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -558.991952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.991952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.597407 (E_RNA) where: Base-Base interactions energy: -412.449 where: short stacking energy: -160.149 Base-Backbone interact. energy: -0.411 local terms energy: -146.736511 where: bonds (distance) C4'-P energy: -19.191 bonds (distance) P-C4' energy: -24.350 flat angles C4'-P-C4' energy: -32.082 flat angles P-C4'-P energy: -21.166 tors. eta vs tors. theta energy: -49.949 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: 10 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -554.068429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.068429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.321826 (E_RNA) where: Base-Base interactions energy: -415.833 where: short stacking energy: -161.510 Base-Backbone interact. energy: -0.294 local terms energy: -139.491061 where: bonds (distance) C4'-P energy: -21.803 bonds (distance) P-C4' energy: -14.486 flat angles C4'-P-C4' energy: -31.603 flat angles P-C4'-P energy: -20.422 tors. eta vs tors. theta energy: -51.177 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.296 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -621.355395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.355395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.574397 (E_RNA) where: Base-Base interactions energy: -454.046 where: short stacking energy: -174.665 Base-Backbone interact. energy: -0.002 local terms energy: -167.526414 where: bonds (distance) C4'-P energy: -31.911 bonds (distance) P-C4' energy: -30.024 flat angles C4'-P-C4' energy: -30.707 flat angles P-C4'-P energy: -22.857 tors. eta vs tors. theta energy: -52.027 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: 9 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -605.380514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.380514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.621448 (E_RNA) where: Base-Base interactions energy: -439.785 where: short stacking energy: -170.833 Base-Backbone interact. energy: -0.001 local terms energy: -165.835333 where: bonds (distance) C4'-P energy: -25.165 bonds (distance) P-C4' energy: -31.726 flat angles C4'-P-C4' energy: -33.151 flat angles P-C4'-P energy: -26.220 tors. eta vs tors. theta energy: -49.573 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: 5 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -594.276892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.276892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.508616 (E_RNA) where: Base-Base interactions energy: -433.481 where: short stacking energy: -169.281 Base-Backbone interact. energy: -0.001 local terms energy: -161.026743 where: bonds (distance) C4'-P energy: -24.741 bonds (distance) P-C4' energy: -31.110 flat angles C4'-P-C4' energy: -32.233 flat angles P-C4'-P energy: -25.121 tors. eta vs tors. theta energy: -47.823 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: 435 Temperature: 1.050000 Total energy: -592.033687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.033687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.250466 (E_RNA) where: Base-Base interactions energy: -441.013 where: short stacking energy: -167.766 Base-Backbone interact. energy: -0.004 local terms energy: -151.232911 where: bonds (distance) C4'-P energy: -19.433 bonds (distance) P-C4' energy: -26.036 flat angles C4'-P-C4' energy: -32.699 flat angles P-C4'-P energy: -24.991 tors. eta vs tors. theta energy: -48.074 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: 2 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -584.691412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.691412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.757335 (E_RNA) where: Base-Base interactions energy: -434.170 where: short stacking energy: -161.728 Base-Backbone interact. energy: -0.003 local terms energy: -150.584979 where: bonds (distance) C4'-P energy: -24.687 bonds (distance) P-C4' energy: -30.374 flat angles C4'-P-C4' energy: -27.081 flat angles P-C4'-P energy: -19.458 tors. eta vs tors. theta energy: -48.985 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -572.871741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.871741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.344162 (E_RNA) where: Base-Base interactions energy: -428.074 where: short stacking energy: -163.642 Base-Backbone interact. energy: -0.006 local terms energy: -145.264394 where: bonds (distance) C4'-P energy: -20.102 bonds (distance) P-C4' energy: -21.319 flat angles C4'-P-C4' energy: -31.645 flat angles P-C4'-P energy: -21.327 tors. eta vs tors. theta energy: -50.871 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -587.171191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.171191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.547052 (E_RNA) where: Base-Base interactions energy: -426.677 where: short stacking energy: -168.405 Base-Backbone interact. energy: -0.001 local terms energy: -162.445195 where: bonds (distance) C4'-P energy: -32.255 bonds (distance) P-C4' energy: -23.524 flat angles C4'-P-C4' energy: -31.593 flat angles P-C4'-P energy: -25.429 tors. eta vs tors. theta energy: -49.645 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.576 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -551.404789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.404789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.110539 (E_RNA) where: Base-Base interactions energy: -404.621 where: short stacking energy: -157.594 Base-Backbone interact. energy: -0.001 local terms energy: -147.488595 where: bonds (distance) C4'-P energy: -27.218 bonds (distance) P-C4' energy: -25.012 flat angles C4'-P-C4' energy: -32.404 flat angles P-C4'-P energy: -16.152 tors. eta vs tors. theta energy: -46.702 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -567.219780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.219780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.734624 (E_RNA) where: Base-Base interactions energy: -412.090 where: short stacking energy: -161.754 Base-Backbone interact. energy: -0.003 local terms energy: -155.642240 where: bonds (distance) C4'-P energy: -23.723 bonds (distance) P-C4' energy: -28.486 flat angles C4'-P-C4' energy: -32.284 flat angles P-C4'-P energy: -22.960 tors. eta vs tors. theta energy: -48.190 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -557.813755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.813755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.100709 (E_RNA) where: Base-Base interactions energy: -426.472 where: short stacking energy: -166.309 Base-Backbone interact. energy: -0.041 local terms energy: -131.587725 where: bonds (distance) C4'-P energy: -22.849 bonds (distance) P-C4' energy: -16.856 flat angles C4'-P-C4' energy: -29.373 flat angles P-C4'-P energy: -14.670 tors. eta vs tors. theta energy: -47.840 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -610.122915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.122915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.214331 (E_RNA) where: Base-Base interactions energy: -446.943 where: short stacking energy: -170.945 Base-Backbone interact. energy: -0.002 local terms energy: -163.269518 where: bonds (distance) C4'-P energy: -28.611 bonds (distance) P-C4' energy: -25.279 flat angles C4'-P-C4' energy: -34.557 flat angles P-C4'-P energy: -23.784 tors. eta vs tors. theta energy: -51.038 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -605.006637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.006637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.132310 (E_RNA) where: Base-Base interactions energy: -440.307 where: short stacking energy: -170.563 Base-Backbone interact. energy: -0.000 local terms energy: -165.016160 where: bonds (distance) C4'-P energy: -27.987 bonds (distance) P-C4' energy: -27.841 flat angles C4'-P-C4' energy: -31.286 flat angles P-C4'-P energy: -26.993 tors. eta vs tors. theta energy: -50.908 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -599.165689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.165689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.349521 (E_RNA) where: Base-Base interactions energy: -437.902 where: short stacking energy: -172.176 Base-Backbone interact. energy: -0.001 local terms energy: -161.446307 where: bonds (distance) C4'-P energy: -26.765 bonds (distance) P-C4' energy: -29.103 flat angles C4'-P-C4' energy: -28.488 flat angles P-C4'-P energy: -25.616 tors. eta vs tors. theta energy: -51.474 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: 6 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -586.947288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.947288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.276227 (E_RNA) where: Base-Base interactions energy: -428.283 where: short stacking energy: -164.834 Base-Backbone interact. energy: -0.724 local terms energy: -158.269356 where: bonds (distance) C4'-P energy: -22.615 bonds (distance) P-C4' energy: -28.336 flat angles C4'-P-C4' energy: -34.288 flat angles P-C4'-P energy: -25.551 tors. eta vs tors. theta energy: -47.479 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: 436 Temperature: 1.100000 Total energy: -578.866396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.866396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.054473 (E_RNA) where: Base-Base interactions energy: -424.918 where: short stacking energy: -162.821 Base-Backbone interact. energy: -0.005 local terms energy: -154.731217 where: bonds (distance) C4'-P energy: -22.208 bonds (distance) P-C4' energy: -24.384 flat angles C4'-P-C4' energy: -32.292 flat angles P-C4'-P energy: -24.441 tors. eta vs tors. theta energy: -51.406 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.600 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -579.977815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.977815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.325964 (E_RNA) where: Base-Base interactions energy: -433.798 where: short stacking energy: -169.308 Base-Backbone interact. energy: 0.065 local terms energy: -146.593287 where: bonds (distance) C4'-P energy: -19.173 bonds (distance) P-C4' energy: -21.836 flat angles C4'-P-C4' energy: -35.014 flat angles P-C4'-P energy: -21.657 tors. eta vs tors. theta energy: -48.913 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -569.648218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.648218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.754725 (E_RNA) where: Base-Base interactions energy: -415.262 where: short stacking energy: -156.731 Base-Backbone interact. energy: -0.588 local terms energy: -155.323876 where: bonds (distance) C4'-P energy: -23.973 bonds (distance) P-C4' energy: -28.346 flat angles C4'-P-C4' energy: -30.827 flat angles P-C4'-P energy: -23.814 tors. eta vs tors. theta energy: -48.364 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.419 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -562.061843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.061843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.437659 (E_RNA) where: Base-Base interactions energy: -407.548 where: short stacking energy: -150.157 Base-Backbone interact. energy: -0.290 local terms energy: -154.599802 where: bonds (distance) C4'-P energy: -22.885 bonds (distance) P-C4' energy: -29.853 flat angles C4'-P-C4' energy: -31.192 flat angles P-C4'-P energy: -23.594 tors. eta vs tors. theta energy: -47.075 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -551.305502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.305502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.609087 (E_RNA) where: Base-Base interactions energy: -425.920 where: short stacking energy: -169.254 Base-Backbone interact. energy: -0.010 local terms energy: -125.752652 where: bonds (distance) C4'-P energy: -13.165 bonds (distance) P-C4' energy: -20.408 flat angles C4'-P-C4' energy: -26.885 flat angles P-C4'-P energy: -19.523 tors. eta vs tors. theta energy: -45.771 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -549.471931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.471931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.131312 (E_RNA) where: Base-Base interactions energy: -407.661 where: short stacking energy: -161.402 Base-Backbone interact. energy: -0.001 local terms energy: -142.468789 where: bonds (distance) C4'-P energy: -13.165 bonds (distance) P-C4' energy: -30.627 flat angles C4'-P-C4' energy: -29.832 flat angles P-C4'-P energy: -20.907 tors. eta vs tors. theta energy: -47.937 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -616.509480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.509480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.721793 (E_RNA) where: Base-Base interactions energy: -451.416 where: short stacking energy: -174.447 Base-Backbone interact. energy: -0.000 local terms energy: -165.305726 where: bonds (distance) C4'-P energy: -28.205 bonds (distance) P-C4' energy: -29.688 flat angles C4'-P-C4' energy: -33.483 flat angles P-C4'-P energy: -24.457 tors. eta vs tors. theta energy: -49.471 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -608.419970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.419970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.554718 (E_RNA) where: Base-Base interactions energy: -446.095 where: short stacking energy: -171.861 Base-Backbone interact. energy: -0.000 local terms energy: -162.459830 where: bonds (distance) C4'-P energy: -21.059 bonds (distance) P-C4' energy: -30.315 flat angles C4'-P-C4' energy: -34.830 flat angles P-C4'-P energy: -24.078 tors. eta vs tors. theta energy: -52.177 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -602.726482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.726482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.041779 (E_RNA) where: Base-Base interactions energy: -445.259 where: short stacking energy: -174.593 Base-Backbone interact. energy: -0.002 local terms energy: -157.781158 where: bonds (distance) C4'-P energy: -28.217 bonds (distance) P-C4' energy: -28.436 flat angles C4'-P-C4' energy: -30.152 flat angles P-C4'-P energy: -23.267 tors. eta vs tors. theta energy: -47.709 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: 6 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -593.629792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.629792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.839604 (E_RNA) where: Base-Base interactions energy: -436.108 where: short stacking energy: -167.794 Base-Backbone interact. energy: -0.001 local terms energy: -157.832012 where: bonds (distance) C4'-P energy: -30.494 bonds (distance) P-C4' energy: -24.013 flat angles C4'-P-C4' energy: -29.978 flat angles P-C4'-P energy: -22.921 tors. eta vs tors. theta energy: -50.425 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -576.100102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.100102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.440668 (E_RNA) where: Base-Base interactions energy: -429.274 where: short stacking energy: -171.414 Base-Backbone interact. energy: -0.004 local terms energy: -147.163028 where: bonds (distance) C4'-P energy: -19.755 bonds (distance) P-C4' energy: -26.911 flat angles C4'-P-C4' energy: -25.061 flat angles P-C4'-P energy: -26.472 tors. eta vs tors. theta energy: -48.965 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: 437 Temperature: 1.150000 Total energy: -582.139231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.139231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.345112 (E_RNA) where: Base-Base interactions energy: -427.645 where: short stacking energy: -168.461 Base-Backbone interact. energy: -0.406 local terms energy: -154.293313 where: bonds (distance) C4'-P energy: -25.101 bonds (distance) P-C4' energy: -29.515 flat angles C4'-P-C4' energy: -28.319 flat angles P-C4'-P energy: -22.693 tors. eta vs tors. theta energy: -48.666 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -576.068021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.068021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.488193 (E_RNA) where: Base-Base interactions energy: -421.991 where: short stacking energy: -157.662 Base-Backbone interact. energy: -0.289 local terms energy: -154.208210 where: bonds (distance) C4'-P energy: -29.623 bonds (distance) P-C4' energy: -20.019 flat angles C4'-P-C4' energy: -31.036 flat angles P-C4'-P energy: -24.243 tors. eta vs tors. theta energy: -49.287 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: 437 Temperature: 1.250000 Total energy: -557.019583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.019583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.692739 (E_RNA) where: Base-Base interactions energy: -401.887 where: short stacking energy: -157.454 Base-Backbone interact. energy: -0.000 local terms energy: -156.137736 where: bonds (distance) C4'-P energy: -29.670 bonds (distance) P-C4' energy: -30.636 flat angles C4'-P-C4' energy: -28.737 flat angles P-C4'-P energy: -22.559 tors. eta vs tors. theta energy: -44.536 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.332 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -565.275828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.275828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.564193 (E_RNA) where: Base-Base interactions energy: -415.109 where: short stacking energy: -160.731 Base-Backbone interact. energy: -0.004 local terms energy: -150.451260 where: bonds (distance) C4'-P energy: -26.428 bonds (distance) P-C4' energy: -28.080 flat angles C4'-P-C4' energy: -26.739 flat angles P-C4'-P energy: -20.961 tors. eta vs tors. theta energy: -48.243 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -554.419506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.419506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.913989 (E_RNA) where: Base-Base interactions energy: -408.748 where: short stacking energy: -160.908 Base-Backbone interact. energy: -0.026 local terms energy: -146.139506 where: bonds (distance) C4'-P energy: -22.256 bonds (distance) P-C4' energy: -24.108 flat angles C4'-P-C4' energy: -30.572 flat angles P-C4'-P energy: -19.763 tors. eta vs tors. theta energy: -49.440 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -611.147281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.147281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.397084 (E_RNA) where: Base-Base interactions energy: -443.734 where: short stacking energy: -172.270 Base-Backbone interact. energy: -0.003 local terms energy: -167.660077 where: bonds (distance) C4'-P energy: -24.056 bonds (distance) P-C4' energy: -31.646 flat angles C4'-P-C4' energy: -33.981 flat angles P-C4'-P energy: -26.426 tors. eta vs tors. theta energy: -51.551 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: 438 Temperature: 0.950000 Total energy: -606.113070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.113070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.202859 (E_RNA) where: Base-Base interactions energy: -445.152 where: short stacking energy: -174.067 Base-Backbone interact. energy: -0.322 local terms energy: -160.729416 where: bonds (distance) C4'-P energy: -22.689 bonds (distance) P-C4' energy: -30.022 flat angles C4'-P-C4' energy: -30.878 flat angles P-C4'-P energy: -25.277 tors. eta vs tors. theta energy: -51.863 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -597.000192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.000192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.320200 (E_RNA) where: Base-Base interactions energy: -439.108 where: short stacking energy: -168.294 Base-Backbone interact. energy: -0.001 local terms energy: -158.210961 where: bonds (distance) C4'-P energy: -19.562 bonds (distance) P-C4' energy: -28.955 flat angles C4'-P-C4' energy: -33.877 flat angles P-C4'-P energy: -24.238 tors. eta vs tors. theta energy: -51.580 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -591.635625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.635625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.901727 (E_RNA) where: Base-Base interactions energy: -435.129 where: short stacking energy: -172.666 Base-Backbone interact. energy: -0.005 local terms energy: -156.767868 where: bonds (distance) C4'-P energy: -21.087 bonds (distance) P-C4' energy: -26.354 flat angles C4'-P-C4' energy: -32.971 flat angles P-C4'-P energy: -24.848 tors. eta vs tors. theta energy: -51.508 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: 5, replica: 8 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -583.151646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.151646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.515785 (E_RNA) where: Base-Base interactions energy: -436.734 where: short stacking energy: -169.261 Base-Backbone interact. energy: -0.001 local terms energy: -149.484171 where: bonds (distance) C4'-P energy: -26.715 bonds (distance) P-C4' energy: -25.522 flat angles C4'-P-C4' energy: -29.047 flat angles P-C4'-P energy: -16.930 tors. eta vs tors. theta energy: -51.269 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.704 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -578.492089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.492089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.774146 (E_RNA) where: Base-Base interactions energy: -428.264 where: short stacking energy: -167.533 Base-Backbone interact. energy: -0.002 local terms energy: -150.508432 where: bonds (distance) C4'-P energy: -22.982 bonds (distance) P-C4' energy: -21.131 flat angles C4'-P-C4' energy: -31.561 flat angles P-C4'-P energy: -23.774 tors. eta vs tors. theta energy: -51.060 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -560.428419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.428419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.554202 (E_RNA) where: Base-Base interactions energy: -413.298 where: short stacking energy: -161.145 Base-Backbone interact. energy: -0.239 local terms energy: -147.185863 where: bonds (distance) C4'-P energy: -24.540 bonds (distance) P-C4' energy: -20.235 flat angles C4'-P-C4' energy: -32.989 flat angles P-C4'-P energy: -19.478 tors. eta vs tors. theta energy: -49.944 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.168 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -565.825348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.825348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.040341 (E_RNA) where: Base-Base interactions energy: -418.238 where: short stacking energy: -160.214 Base-Backbone interact. energy: -0.001 local terms energy: -147.800701 where: bonds (distance) C4'-P energy: -18.550 bonds (distance) P-C4' energy: -24.971 flat angles C4'-P-C4' energy: -31.044 flat angles P-C4'-P energy: -22.676 tors. eta vs tors. theta energy: -50.560 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -556.479655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.479655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.677137 (E_RNA) where: Base-Base interactions energy: -418.325 where: short stacking energy: -158.504 Base-Backbone interact. energy: -0.004 local terms energy: -138.348294 where: bonds (distance) C4'-P energy: -21.426 bonds (distance) P-C4' energy: -25.992 flat angles C4'-P-C4' energy: -25.346 flat angles P-C4'-P energy: -14.534 tors. eta vs tors. theta energy: -51.051 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -556.869001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.869001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.969529 (E_RNA) where: Base-Base interactions energy: -409.149 where: short stacking energy: -152.290 Base-Backbone interact. energy: -0.001 local terms energy: -147.819461 where: bonds (distance) C4'-P energy: -27.183 bonds (distance) P-C4' energy: -25.775 flat angles C4'-P-C4' energy: -27.319 flat angles P-C4'-P energy: -18.320 tors. eta vs tors. theta energy: -49.223 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: 1, replica: 1 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -616.717265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.717265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.922507 (E_RNA) where: Base-Base interactions energy: -447.167 where: short stacking energy: -172.470 Base-Backbone interact. energy: -0.122 local terms energy: -169.632989 where: bonds (distance) C4'-P energy: -27.651 bonds (distance) P-C4' energy: -33.259 flat angles C4'-P-C4' energy: -33.493 flat angles P-C4'-P energy: -25.996 tors. eta vs tors. theta energy: -49.234 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: 9 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -601.233876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.233876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.705434 (E_RNA) where: Base-Base interactions energy: -438.060 where: short stacking energy: -169.125 Base-Backbone interact. energy: -0.001 local terms energy: -163.644294 where: bonds (distance) C4'-P energy: -31.028 bonds (distance) P-C4' energy: -27.327 flat angles C4'-P-C4' energy: -32.439 flat angles P-C4'-P energy: -23.997 tors. eta vs tors. theta energy: -48.853 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -598.497251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.497251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.733720 (E_RNA) where: Base-Base interactions energy: -435.726 where: short stacking energy: -169.605 Base-Backbone interact. energy: -0.001 local terms energy: -163.597712 where: bonds (distance) C4'-P energy: -31.405 bonds (distance) P-C4' energy: -29.529 flat angles C4'-P-C4' energy: -29.757 flat angles P-C4'-P energy: -23.272 tors. eta vs tors. theta energy: -49.635 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.592 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -596.586062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.586062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.737389 (E_RNA) where: Base-Base interactions energy: -435.806 where: short stacking energy: -167.846 Base-Backbone interact. energy: -0.209 local terms energy: -162.634812 where: bonds (distance) C4'-P energy: -29.083 bonds (distance) P-C4' energy: -27.338 flat angles C4'-P-C4' energy: -31.007 flat angles P-C4'-P energy: -24.384 tors. eta vs tors. theta energy: -50.823 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.913 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -586.394601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.394601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.750429 (E_RNA) where: Base-Base interactions energy: -426.197 where: short stacking energy: -164.469 Base-Backbone interact. energy: -0.001 local terms energy: -162.030453 where: bonds (distance) C4'-P energy: -29.383 bonds (distance) P-C4' energy: -24.944 flat angles C4'-P-C4' energy: -32.005 flat angles P-C4'-P energy: -23.553 tors. eta vs tors. theta energy: -52.146 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.478 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -578.684319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.684319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.305837 (E_RNA) where: Base-Base interactions energy: -429.096 where: short stacking energy: -165.579 Base-Backbone interact. energy: -0.239 local terms energy: -151.176016 where: bonds (distance) C4'-P energy: -22.280 bonds (distance) P-C4' energy: -23.190 flat angles C4'-P-C4' energy: -32.412 flat angles P-C4'-P energy: -23.517 tors. eta vs tors. theta energy: -49.777 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.206 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -565.346563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.346563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.635640 (E_RNA) where: Base-Base interactions energy: -425.099 where: short stacking energy: -164.130 Base-Backbone interact. energy: -0.002 local terms energy: -140.535399 where: bonds (distance) C4'-P energy: -24.536 bonds (distance) P-C4' energy: -23.292 flat angles C4'-P-C4' energy: -28.079 flat angles P-C4'-P energy: -15.539 tors. eta vs tors. theta energy: -49.089 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -553.256790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.256790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.222323 (E_RNA) where: Base-Base interactions energy: -411.701 where: short stacking energy: -164.287 Base-Backbone interact. energy: -0.002 local terms energy: -145.891689 where: bonds (distance) C4'-P energy: -27.965 bonds (distance) P-C4' energy: -19.123 flat angles C4'-P-C4' energy: -28.590 flat angles P-C4'-P energy: -20.197 tors. eta vs tors. theta energy: -50.016 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.373 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -545.733457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.733457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.778709 (E_RNA) where: Base-Base interactions energy: -404.879 where: short stacking energy: -152.163 Base-Backbone interact. energy: -0.575 local terms energy: -140.324797 where: bonds (distance) C4'-P energy: -20.748 bonds (distance) P-C4' energy: -26.742 flat angles C4'-P-C4' energy: -29.924 flat angles P-C4'-P energy: -16.507 tors. eta vs tors. theta energy: -46.403 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -547.986852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.986852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.692568 (E_RNA) where: Base-Base interactions energy: -407.700 where: short stacking energy: -155.537 Base-Backbone interact. energy: -0.000 local terms energy: -140.992137 where: bonds (distance) C4'-P energy: -16.835 bonds (distance) P-C4' energy: -26.107 flat angles C4'-P-C4' energy: -29.923 flat angles P-C4'-P energy: -22.078 tors. eta vs tors. theta energy: -46.050 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: 1, replica: 1 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -614.426054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.426054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.516322 (E_RNA) where: Base-Base interactions energy: -448.468 where: short stacking energy: -171.279 Base-Backbone interact. energy: -0.279 local terms energy: -165.768581 where: bonds (distance) C4'-P energy: -28.080 bonds (distance) P-C4' energy: -32.624 flat angles C4'-P-C4' energy: -31.882 flat angles P-C4'-P energy: -21.725 tors. eta vs tors. theta energy: -51.457 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -613.792644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.792644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.035801 (E_RNA) where: Base-Base interactions energy: -442.126 where: short stacking energy: -175.584 Base-Backbone interact. energy: -0.001 local terms energy: -171.908419 where: bonds (distance) C4'-P energy: -27.630 bonds (distance) P-C4' energy: -32.869 flat angles C4'-P-C4' energy: -34.078 flat angles P-C4'-P energy: -25.761 tors. eta vs tors. theta energy: -51.570 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -592.188458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.188458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.537709 (E_RNA) where: Base-Base interactions energy: -430.981 where: short stacking energy: -166.324 Base-Backbone interact. energy: -0.238 local terms energy: -161.318656 where: bonds (distance) C4'-P energy: -27.478 bonds (distance) P-C4' energy: -25.287 flat angles C4'-P-C4' energy: -32.465 flat angles P-C4'-P energy: -27.191 tors. eta vs tors. theta energy: -48.898 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: 4, replica: 5 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -582.857787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.857787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.950691 (E_RNA) where: Base-Base interactions energy: -436.575 where: short stacking energy: -169.883 Base-Backbone interact. energy: -0.003 local terms energy: -148.785037 where: bonds (distance) C4'-P energy: -20.758 bonds (distance) P-C4' energy: -26.020 flat angles C4'-P-C4' energy: -26.536 flat angles P-C4'-P energy: -27.058 tors. eta vs tors. theta energy: -48.413 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.413 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -571.559415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.559415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.128215 (E_RNA) where: Base-Base interactions energy: -424.444 where: short stacking energy: -164.236 Base-Backbone interact. energy: -0.002 local terms energy: -147.682414 where: bonds (distance) C4'-P energy: -23.442 bonds (distance) P-C4' energy: -23.981 flat angles C4'-P-C4' energy: -32.143 flat angles P-C4'-P energy: -19.816 tors. eta vs tors. theta energy: -48.301 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -591.383788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.383788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.591569 (E_RNA) where: Base-Base interactions energy: -438.723 where: short stacking energy: -172.368 Base-Backbone interact. energy: -0.001 local terms energy: -153.583340 where: bonds (distance) C4'-P energy: -27.626 bonds (distance) P-C4' energy: -24.533 flat angles C4'-P-C4' energy: -26.853 flat angles P-C4'-P energy: -22.157 tors. eta vs tors. theta energy: -52.415 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.716 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -548.846964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.846964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.187325 (E_RNA) where: Base-Base interactions energy: -418.991 where: short stacking energy: -162.017 Base-Backbone interact. energy: -0.033 local terms energy: -130.163495 where: bonds (distance) C4'-P energy: -24.131 bonds (distance) P-C4' energy: -19.535 flat angles C4'-P-C4' energy: -21.241 flat angles P-C4'-P energy: -18.968 tors. eta vs tors. theta energy: -46.289 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -542.539323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.539323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.843712 (E_RNA) where: Base-Base interactions energy: -415.030 where: short stacking energy: -159.338 Base-Backbone interact. energy: -0.003 local terms energy: -127.810557 where: bonds (distance) C4'-P energy: -18.528 bonds (distance) P-C4' energy: -22.321 flat angles C4'-P-C4' energy: -24.561 flat angles P-C4'-P energy: -15.851 tors. eta vs tors. theta energy: -46.550 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: 9, replica: 7 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -570.827705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.827705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.024105 (E_RNA) where: Base-Base interactions energy: -430.754 where: short stacking energy: -165.786 Base-Backbone interact. energy: -0.008 local terms energy: -140.261958 where: bonds (distance) C4'-P energy: -25.279 bonds (distance) P-C4' energy: -18.798 flat angles C4'-P-C4' energy: -29.415 flat angles P-C4'-P energy: -16.943 tors. eta vs tors. theta energy: -49.828 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -530.619612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.619612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.994695 (E_RNA) where: Base-Base interactions energy: -410.686 where: short stacking energy: -154.574 Base-Backbone interact. energy: -0.002 local terms energy: -120.662236 where: bonds (distance) C4'-P energy: -16.245 bonds (distance) P-C4' energy: -19.960 flat angles C4'-P-C4' energy: -20.411 flat angles P-C4'-P energy: -20.054 tors. eta vs tors. theta energy: -43.991 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.356 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -611.656279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.656279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.985779 (E_RNA) where: Base-Base interactions energy: -447.742 where: short stacking energy: -177.026 Base-Backbone interact. energy: -0.157 local terms energy: -164.373376 where: bonds (distance) C4'-P energy: -28.123 bonds (distance) P-C4' energy: -28.749 flat angles C4'-P-C4' energy: -30.912 flat angles P-C4'-P energy: -24.268 tors. eta vs tors. theta energy: -52.321 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -604.549423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.549423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.598807 (E_RNA) where: Base-Base interactions energy: -444.179 where: short stacking energy: -172.442 Base-Backbone interact. energy: -0.003 local terms energy: -160.417027 where: bonds (distance) C4'-P energy: -29.131 bonds (distance) P-C4' energy: -27.195 flat angles C4'-P-C4' energy: -30.679 flat angles P-C4'-P energy: -22.743 tors. eta vs tors. theta energy: -50.669 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -590.278513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.278513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.380753 (E_RNA) where: Base-Base interactions energy: -435.839 where: short stacking energy: -163.827 Base-Backbone interact. energy: -0.001 local terms energy: -154.540435 where: bonds (distance) C4'-P energy: -22.983 bonds (distance) P-C4' energy: -27.652 flat angles C4'-P-C4' energy: -34.199 flat angles P-C4'-P energy: -20.321 tors. eta vs tors. theta energy: -49.385 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -590.065192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.065192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.211474 (E_RNA) where: Base-Base interactions energy: -439.072 where: short stacking energy: -169.982 Base-Backbone interact. energy: -0.001 local terms energy: -151.138162 where: bonds (distance) C4'-P energy: -22.832 bonds (distance) P-C4' energy: -26.990 flat angles C4'-P-C4' energy: -31.886 flat angles P-C4'-P energy: -18.639 tors. eta vs tors. theta energy: -50.791 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: 3 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -580.943700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.943700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.314430 (E_RNA) where: Base-Base interactions energy: -422.291 where: short stacking energy: -159.641 Base-Backbone interact. energy: -0.001 local terms energy: -159.022227 where: bonds (distance) C4'-P energy: -32.512 bonds (distance) P-C4' energy: -25.171 flat angles C4'-P-C4' energy: -29.998 flat angles P-C4'-P energy: -24.143 tors. eta vs tors. theta energy: -47.199 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -579.196407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.196407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.594126 (E_RNA) where: Base-Base interactions energy: -418.837 where: short stacking energy: -164.529 Base-Backbone interact. energy: -0.000 local terms energy: -163.044032 where: bonds (distance) C4'-P energy: -31.095 bonds (distance) P-C4' energy: -27.629 flat angles C4'-P-C4' energy: -29.068 flat angles P-C4'-P energy: -24.500 tors. eta vs tors. theta energy: -50.752 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.288 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -551.202465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.202465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.508582 (E_RNA) where: Base-Base interactions energy: -406.347 where: short stacking energy: -148.920 Base-Backbone interact. energy: -0.004 local terms energy: -145.158224 where: bonds (distance) C4'-P energy: -24.332 bonds (distance) P-C4' energy: -26.491 flat angles C4'-P-C4' energy: -26.472 flat angles P-C4'-P energy: -21.575 tors. eta vs tors. theta energy: -46.288 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -561.109587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.109587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.524669 (E_RNA) where: Base-Base interactions energy: -405.846 where: short stacking energy: -149.912 Base-Backbone interact. energy: 0.071 local terms energy: -155.749588 where: bonds (distance) C4'-P energy: -25.467 bonds (distance) P-C4' energy: -30.077 flat angles C4'-P-C4' energy: -30.073 flat angles P-C4'-P energy: -21.374 tors. eta vs tors. theta energy: -48.758 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -549.043048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.043048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.395665 (E_RNA) where: Base-Base interactions energy: -415.930 where: short stacking energy: -153.090 Base-Backbone interact. energy: -0.001 local terms energy: -133.464784 where: bonds (distance) C4'-P energy: -25.755 bonds (distance) P-C4' energy: -13.475 flat angles C4'-P-C4' energy: -27.426 flat angles P-C4'-P energy: -19.818 tors. eta vs tors. theta energy: -46.992 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: 10, replica: 2 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -540.333108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.333108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.652937 (E_RNA) where: Base-Base interactions energy: -412.165 where: short stacking energy: -159.075 Base-Backbone interact. energy: -0.001 local terms energy: -128.487701 where: bonds (distance) C4'-P energy: -15.610 bonds (distance) P-C4' energy: -24.992 flat angles C4'-P-C4' energy: -18.884 flat angles P-C4'-P energy: -21.410 tors. eta vs tors. theta energy: -47.592 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: 8 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -615.732644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.732644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.973993 (E_RNA) where: Base-Base interactions energy: -451.069 where: short stacking energy: -174.037 Base-Backbone interact. energy: -0.000 local terms energy: -164.904389 where: bonds (distance) C4'-P energy: -27.324 bonds (distance) P-C4' energy: -32.961 flat angles C4'-P-C4' energy: -30.677 flat angles P-C4'-P energy: -24.734 tors. eta vs tors. theta energy: -49.209 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -603.028958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.028958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.087263 (E_RNA) where: Base-Base interactions energy: -440.436 where: short stacking energy: -171.683 Base-Backbone interact. energy: -0.000 local terms energy: -162.977069 where: bonds (distance) C4'-P energy: -27.475 bonds (distance) P-C4' energy: -30.061 flat angles C4'-P-C4' energy: -31.182 flat angles P-C4'-P energy: -23.997 tors. eta vs tors. theta energy: -50.261 Dist. restrs. and SS energy: 0.058 (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: 5 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -584.061378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.061378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.152265 (E_RNA) where: Base-Base interactions energy: -434.300 where: short stacking energy: -164.400 Base-Backbone interact. energy: -0.001 local terms energy: -150.428864 where: bonds (distance) C4'-P energy: -25.780 bonds (distance) P-C4' energy: -20.761 flat angles C4'-P-C4' energy: -31.153 flat angles P-C4'-P energy: -24.156 tors. eta vs tors. theta energy: -48.579 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.577 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -582.772885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.772885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.160173 (E_RNA) where: Base-Base interactions energy: -427.679 where: short stacking energy: -163.242 Base-Backbone interact. energy: -0.002 local terms energy: -155.479087 where: bonds (distance) C4'-P energy: -26.885 bonds (distance) P-C4' energy: -26.050 flat angles C4'-P-C4' energy: -26.211 flat angles P-C4'-P energy: -26.496 tors. eta vs tors. theta energy: -49.838 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: 442 Temperature: 1.100000 Total energy: -575.247434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.247434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.865248 (E_RNA) where: Base-Base interactions energy: -427.107 where: short stacking energy: -168.398 Base-Backbone interact. energy: -0.001 local terms energy: -148.756510 where: bonds (distance) C4'-P energy: -25.294 bonds (distance) P-C4' energy: -22.014 flat angles C4'-P-C4' energy: -30.804 flat angles P-C4'-P energy: -21.883 tors. eta vs tors. theta energy: -48.762 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -571.015818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.015818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.497694 (E_RNA) where: Base-Base interactions energy: -420.658 where: short stacking energy: -166.900 Base-Backbone interact. energy: -0.239 local terms energy: -150.600638 where: bonds (distance) C4'-P energy: -23.168 bonds (distance) P-C4' energy: -33.011 flat angles C4'-P-C4' energy: -28.391 flat angles P-C4'-P energy: -20.185 tors. eta vs tors. theta energy: -45.846 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: 442 Temperature: 1.200000 Total energy: -576.509891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.509891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.854805 (E_RNA) where: Base-Base interactions energy: -419.226 where: short stacking energy: -167.787 Base-Backbone interact. energy: -0.000 local terms energy: -157.628508 where: bonds (distance) C4'-P energy: -24.920 bonds (distance) P-C4' energy: -31.133 flat angles C4'-P-C4' energy: -26.440 flat angles P-C4'-P energy: -26.361 tors. eta vs tors. theta energy: -48.774 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: 4 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -521.200130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.200130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.512117 (E_RNA) where: Base-Base interactions energy: -407.403 where: short stacking energy: -142.986 Base-Backbone interact. energy: 2.040 local terms energy: -116.149423 where: bonds (distance) C4'-P energy: -17.760 bonds (distance) P-C4' energy: -20.745 flat angles C4'-P-C4' energy: -12.821 flat angles P-C4'-P energy: -23.590 tors. eta vs tors. theta energy: -41.234 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -544.349484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.349484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.769254 (E_RNA) where: Base-Base interactions energy: -399.633 where: short stacking energy: -151.570 Base-Backbone interact. energy: -0.041 local terms energy: -145.868407 where: bonds (distance) C4'-P energy: -27.099 bonds (distance) P-C4' energy: -26.326 flat angles C4'-P-C4' energy: -25.222 flat angles P-C4'-P energy: -21.220 tors. eta vs tors. theta energy: -46.002 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.774 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -540.414961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.414961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.889390 (E_RNA) where: Base-Base interactions energy: -412.867 where: short stacking energy: -159.199 Base-Backbone interact. energy: -0.008 local terms energy: -128.014796 where: bonds (distance) C4'-P energy: -19.847 bonds (distance) P-C4' energy: -19.589 flat angles C4'-P-C4' energy: -28.352 flat angles P-C4'-P energy: -15.038 tors. eta vs tors. theta energy: -45.189 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: 1, replica: 8 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -608.013085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.013085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.062065 (E_RNA) where: Base-Base interactions energy: -445.115 where: short stacking energy: -172.924 Base-Backbone interact. energy: -0.000 local terms energy: -162.946555 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -28.391 flat angles C4'-P-C4' energy: -31.932 flat angles P-C4'-P energy: -29.020 tors. eta vs tors. theta energy: -49.014 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: 1 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -608.625496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.625496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.841143 (E_RNA) where: Base-Base interactions energy: -440.411 where: short stacking energy: -171.179 Base-Backbone interact. energy: -0.001 local terms energy: -168.429303 where: bonds (distance) C4'-P energy: -28.821 bonds (distance) P-C4' energy: -26.184 flat angles C4'-P-C4' energy: -35.696 flat angles P-C4'-P energy: -25.511 tors. eta vs tors. theta energy: -52.217 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -596.105940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.105940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.135822 (E_RNA) where: Base-Base interactions energy: -430.637 where: short stacking energy: -160.136 Base-Backbone interact. energy: -0.001 local terms energy: -165.498089 where: bonds (distance) C4'-P energy: -30.148 bonds (distance) P-C4' energy: -31.251 flat angles C4'-P-C4' energy: -34.356 flat angles P-C4'-P energy: -23.588 tors. eta vs tors. theta energy: -46.156 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -590.900680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.900680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.132961 (E_RNA) where: Base-Base interactions energy: -435.959 where: short stacking energy: -163.741 Base-Backbone interact. energy: -0.011 local terms energy: -155.300910 where: bonds (distance) C4'-P energy: -26.227 bonds (distance) P-C4' energy: -24.530 flat angles C4'-P-C4' energy: -31.782 flat angles P-C4'-P energy: -22.902 tors. eta vs tors. theta energy: -49.861 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -580.347639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.347639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.613043 (E_RNA) where: Base-Base interactions energy: -426.680 where: short stacking energy: -160.312 Base-Backbone interact. energy: -0.000 local terms energy: -153.932282 where: bonds (distance) C4'-P energy: -23.253 bonds (distance) P-C4' energy: -26.009 flat angles C4'-P-C4' energy: -33.188 flat angles P-C4'-P energy: -23.712 tors. eta vs tors. theta energy: -47.770 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -591.921741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.921741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.353765 (E_RNA) where: Base-Base interactions energy: -430.337 where: short stacking energy: -166.863 Base-Backbone interact. energy: -0.005 local terms energy: -162.011817 where: bonds (distance) C4'-P energy: -29.006 bonds (distance) P-C4' energy: -28.072 flat angles C4'-P-C4' energy: -30.236 flat angles P-C4'-P energy: -24.788 tors. eta vs tors. theta energy: -49.911 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -567.716434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.716434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.001839 (E_RNA) where: Base-Base interactions energy: -438.232 where: short stacking energy: -167.562 Base-Backbone interact. energy: -0.068 local terms energy: -129.701874 where: bonds (distance) C4'-P energy: -18.455 bonds (distance) P-C4' energy: -18.529 flat angles C4'-P-C4' energy: -28.929 flat angles P-C4'-P energy: -14.034 tors. eta vs tors. theta energy: -49.756 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: 2 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -568.182472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.182472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.587193 (E_RNA) where: Base-Base interactions energy: -426.993 where: short stacking energy: -164.873 Base-Backbone interact. energy: -0.009 local terms energy: -141.824816 where: bonds (distance) C4'-P energy: -19.905 bonds (distance) P-C4' energy: -22.668 flat angles C4'-P-C4' energy: -29.898 flat angles P-C4'-P energy: -20.769 tors. eta vs tors. theta energy: -48.586 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.239 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -535.603659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.603659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.297566 (E_RNA) where: Base-Base interactions energy: -393.917 where: short stacking energy: -149.829 Base-Backbone interact. energy: -0.404 local terms energy: -142.450303 where: bonds (distance) C4'-P energy: -24.152 bonds (distance) P-C4' energy: -23.799 flat angles C4'-P-C4' energy: -30.252 flat angles P-C4'-P energy: -18.674 tors. eta vs tors. theta energy: -45.573 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.474 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -545.912864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.912864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.564910 (E_RNA) where: Base-Base interactions energy: -399.612 where: short stacking energy: -155.514 Base-Backbone interact. energy: -0.002 local terms energy: -147.192936 where: bonds (distance) C4'-P energy: -25.431 bonds (distance) P-C4' energy: -23.478 flat angles C4'-P-C4' energy: -31.460 flat angles P-C4'-P energy: -19.949 tors. eta vs tors. theta energy: -46.875 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.242 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -612.532558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.532558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.905462 (E_RNA) where: Base-Base interactions energy: -448.613 where: short stacking energy: -175.354 Base-Backbone interact. energy: -0.003 local terms energy: -164.289477 where: bonds (distance) C4'-P energy: -23.977 bonds (distance) P-C4' energy: -32.430 flat angles C4'-P-C4' energy: -32.318 flat angles P-C4'-P energy: -26.756 tors. eta vs tors. theta energy: -48.809 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -607.852984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.852984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.033246 (E_RNA) where: Base-Base interactions energy: -435.420 where: short stacking energy: -166.992 Base-Backbone interact. energy: -0.000 local terms energy: -172.613017 where: bonds (distance) C4'-P energy: -24.052 bonds (distance) P-C4' energy: -35.279 flat angles C4'-P-C4' energy: -35.038 flat angles P-C4'-P energy: -25.446 tors. eta vs tors. theta energy: -52.798 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -585.916193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.916193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.121522 (E_RNA) where: Base-Base interactions energy: -426.559 where: short stacking energy: -160.968 Base-Backbone interact. energy: -0.003 local terms energy: -159.559750 where: bonds (distance) C4'-P energy: -26.519 bonds (distance) P-C4' energy: -28.890 flat angles C4'-P-C4' energy: -29.993 flat angles P-C4'-P energy: -23.825 tors. eta vs tors. theta energy: -50.333 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: 9 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -591.521104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.521104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.016668 (E_RNA) where: Base-Base interactions energy: -434.278 where: short stacking energy: -171.790 Base-Backbone interact. energy: -0.053 local terms energy: -157.685933 where: bonds (distance) C4'-P energy: -25.196 bonds (distance) P-C4' energy: -29.956 flat angles C4'-P-C4' energy: -26.358 flat angles P-C4'-P energy: -28.200 tors. eta vs tors. theta energy: -47.976 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -588.867256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.867256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.924313 (E_RNA) where: Base-Base interactions energy: -432.982 where: short stacking energy: -168.381 Base-Backbone interact. energy: -0.701 local terms energy: -155.241378 where: bonds (distance) C4'-P energy: -27.556 bonds (distance) P-C4' energy: -24.369 flat angles C4'-P-C4' energy: -31.986 flat angles P-C4'-P energy: -21.972 tors. eta vs tors. theta energy: -49.357 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -574.577150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.577150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.791425 (E_RNA) where: Base-Base interactions energy: -420.913 where: short stacking energy: -159.985 Base-Backbone interact. energy: -0.001 local terms energy: -153.877704 where: bonds (distance) C4'-P energy: -26.641 bonds (distance) P-C4' energy: -19.092 flat angles C4'-P-C4' energy: -33.102 flat angles P-C4'-P energy: -24.507 tors. eta vs tors. theta energy: -50.536 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: 2 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -572.490744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.490744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.526002 (E_RNA) where: Base-Base interactions energy: -415.172 where: short stacking energy: -150.793 Base-Backbone interact. energy: -0.000 local terms energy: -157.353400 where: bonds (distance) C4'-P energy: -22.172 bonds (distance) P-C4' energy: -30.233 flat angles C4'-P-C4' energy: -33.558 flat angles P-C4'-P energy: -22.153 tors. eta vs tors. theta energy: -49.238 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: 3 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -559.211065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.211065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.881056 (E_RNA) where: Base-Base interactions energy: -418.171 where: short stacking energy: -160.140 Base-Backbone interact. energy: -0.001 local terms energy: -141.708528 where: bonds (distance) C4'-P energy: -22.122 bonds (distance) P-C4' energy: -26.238 flat angles C4'-P-C4' energy: -26.547 flat angles P-C4'-P energy: -19.611 tors. eta vs tors. theta energy: -47.190 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: 10 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -548.234735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.234735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.356305 (E_RNA) where: Base-Base interactions energy: -402.530 where: short stacking energy: -156.328 Base-Backbone interact. energy: -0.008 local terms energy: -145.818955 where: bonds (distance) C4'-P energy: -21.896 bonds (distance) P-C4' energy: -28.438 flat angles C4'-P-C4' energy: -24.860 flat angles P-C4'-P energy: -20.607 tors. eta vs tors. theta energy: -50.019 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: 4 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -527.610104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.610104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.344190 (E_RNA) where: Base-Base interactions energy: -397.954 where: short stacking energy: -147.898 Base-Backbone interact. energy: -0.334 local terms energy: -132.686560 where: bonds (distance) C4'-P energy: -20.347 bonds (distance) P-C4' energy: -22.067 flat angles C4'-P-C4' energy: -27.076 flat angles P-C4'-P energy: -20.136 tors. eta vs tors. theta energy: -43.060 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.630 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -613.716023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.716023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.914593 (E_RNA) where: Base-Base interactions energy: -445.055 where: short stacking energy: -176.090 Base-Backbone interact. energy: -0.002 local terms energy: -168.857961 where: bonds (distance) C4'-P energy: -26.483 bonds (distance) P-C4' energy: -32.624 flat angles C4'-P-C4' energy: -32.756 flat angles P-C4'-P energy: -28.722 tors. eta vs tors. theta energy: -48.273 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -601.933459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.933459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.463508 (E_RNA) where: Base-Base interactions energy: -444.371 where: short stacking energy: -174.733 Base-Backbone interact. energy: -0.000 local terms energy: -158.510863 where: bonds (distance) C4'-P energy: -20.062 bonds (distance) P-C4' energy: -27.844 flat angles C4'-P-C4' energy: -32.693 flat angles P-C4'-P energy: -26.313 tors. eta vs tors. theta energy: -51.598 Dist. restrs. and SS energy: 0.530 (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: 5 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -583.754411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.754411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.997855 (E_RNA) where: Base-Base interactions energy: -432.213 where: short stacking energy: -164.391 Base-Backbone interact. energy: -0.001 local terms energy: -152.292902 where: bonds (distance) C4'-P energy: -25.325 bonds (distance) P-C4' energy: -25.764 flat angles C4'-P-C4' energy: -29.683 flat angles P-C4'-P energy: -19.507 tors. eta vs tors. theta energy: -52.014 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.509 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -593.441096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.441096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.469186 (E_RNA) where: Base-Base interactions energy: -434.786 where: short stacking energy: -163.868 Base-Backbone interact. energy: -0.001 local terms energy: -158.682216 where: bonds (distance) C4'-P energy: -17.765 bonds (distance) P-C4' energy: -31.338 flat angles C4'-P-C4' energy: -33.404 flat angles P-C4'-P energy: -25.029 tors. eta vs tors. theta energy: -51.147 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -587.989357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.989357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.269326 (E_RNA) where: Base-Base interactions energy: -431.407 where: short stacking energy: -166.188 Base-Backbone interact. energy: -0.003 local terms energy: -156.859081 where: bonds (distance) C4'-P energy: -25.880 bonds (distance) P-C4' energy: -24.454 flat angles C4'-P-C4' energy: -33.410 flat angles P-C4'-P energy: -23.174 tors. eta vs tors. theta energy: -49.941 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -562.912936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.912936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.416072 (E_RNA) where: Base-Base interactions energy: -432.633 where: short stacking energy: -166.559 Base-Backbone interact. energy: -0.001 local terms energy: -130.782130 where: bonds (distance) C4'-P energy: -21.333 bonds (distance) P-C4' energy: -14.476 flat angles C4'-P-C4' energy: -26.254 flat angles P-C4'-P energy: -21.125 tors. eta vs tors. theta energy: -47.594 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -561.535891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.535891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.846038 (E_RNA) where: Base-Base interactions energy: -424.827 where: short stacking energy: -163.200 Base-Backbone interact. energy: -0.002 local terms energy: -137.016902 where: bonds (distance) C4'-P energy: -26.231 bonds (distance) P-C4' energy: -17.365 flat angles C4'-P-C4' energy: -24.561 flat angles P-C4'-P energy: -20.394 tors. eta vs tors. theta energy: -48.466 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: 8, replica: 10 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -555.302792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.302792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.718042 (E_RNA) where: Base-Base interactions energy: -418.629 where: short stacking energy: -163.465 Base-Backbone interact. energy: -0.297 local terms energy: -136.792726 where: bonds (distance) C4'-P energy: -19.444 bonds (distance) P-C4' energy: -21.612 flat angles C4'-P-C4' energy: -25.097 flat angles P-C4'-P energy: -19.920 tors. eta vs tors. theta energy: -50.720 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -554.256526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.256526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.490128 (E_RNA) where: Base-Base interactions energy: -409.719 where: short stacking energy: -159.549 Base-Backbone interact. energy: -0.008 local terms energy: -144.764040 where: bonds (distance) C4'-P energy: -26.293 bonds (distance) P-C4' energy: -17.782 flat angles C4'-P-C4' energy: -30.386 flat angles P-C4'-P energy: -23.076 tors. eta vs tors. theta energy: -47.228 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: 10, replica: 4 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -553.969493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.969493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.345421 (E_RNA) where: Base-Base interactions energy: -408.267 where: short stacking energy: -161.276 Base-Backbone interact. energy: -0.202 local terms energy: -146.994290 where: bonds (distance) C4'-P energy: -30.981 bonds (distance) P-C4' energy: -18.538 flat angles C4'-P-C4' energy: -23.122 flat angles P-C4'-P energy: -24.769 tors. eta vs tors. theta energy: -49.585 Dist. restrs. and SS energy: 1.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -609.614562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.614562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.773440 (E_RNA) where: Base-Base interactions energy: -446.116 where: short stacking energy: -172.243 Base-Backbone interact. energy: -0.241 local terms energy: -163.502066 where: bonds (distance) C4'-P energy: -28.636 bonds (distance) P-C4' energy: -30.497 flat angles C4'-P-C4' energy: -33.521 flat angles P-C4'-P energy: -20.998 tors. eta vs tors. theta energy: -49.850 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -611.582260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.582260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.745136 (E_RNA) where: Base-Base interactions energy: -441.970 where: short stacking energy: -173.907 Base-Backbone interact. energy: -0.007 local terms energy: -169.767657 where: bonds (distance) C4'-P energy: -32.434 bonds (distance) P-C4' energy: -29.497 flat angles C4'-P-C4' energy: -35.663 flat angles P-C4'-P energy: -20.377 tors. eta vs tors. theta energy: -51.797 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: 7 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -599.303797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.303797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.412422 (E_RNA) where: Base-Base interactions energy: -444.119 where: short stacking energy: -172.125 Base-Backbone interact. energy: -0.001 local terms energy: -155.292182 where: bonds (distance) C4'-P energy: -24.600 bonds (distance) P-C4' energy: -26.889 flat angles C4'-P-C4' energy: -33.376 flat angles P-C4'-P energy: -18.559 tors. eta vs tors. theta energy: -51.868 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: 4, replica: 5 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -581.656553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.656553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.156439 (E_RNA) where: Base-Base interactions energy: -436.107 where: short stacking energy: -167.840 Base-Backbone interact. energy: -0.075 local terms energy: -145.974662 where: bonds (distance) C4'-P energy: -23.668 bonds (distance) P-C4' energy: -25.412 flat angles C4'-P-C4' energy: -27.431 flat angles P-C4'-P energy: -21.445 tors. eta vs tors. theta energy: -48.019 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -567.860566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.860566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.035240 (E_RNA) where: Base-Base interactions energy: -421.504 where: short stacking energy: -161.166 Base-Backbone interact. energy: -0.128 local terms energy: -146.403153 where: bonds (distance) C4'-P energy: -27.957 bonds (distance) P-C4' energy: -23.478 flat angles C4'-P-C4' energy: -28.448 flat angles P-C4'-P energy: -19.488 tors. eta vs tors. theta energy: -47.033 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -584.389105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.389105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.539127 (E_RNA) where: Base-Base interactions energy: -433.614 where: short stacking energy: -164.552 Base-Backbone interact. energy: -0.002 local terms energy: -150.922608 where: bonds (distance) C4'-P energy: -18.622 bonds (distance) P-C4' energy: -23.631 flat angles C4'-P-C4' energy: -32.412 flat angles P-C4'-P energy: -24.351 tors. eta vs tors. theta energy: -51.908 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: 10 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -566.332922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.332922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.760539 (E_RNA) where: Base-Base interactions energy: -416.442 where: short stacking energy: -154.661 Base-Backbone interact. energy: -0.015 local terms energy: -151.395478 where: bonds (distance) C4'-P energy: -30.113 bonds (distance) P-C4' energy: -23.806 flat angles C4'-P-C4' energy: -30.101 flat angles P-C4'-P energy: -19.415 tors. eta vs tors. theta energy: -47.960 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.091 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -554.108644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.108644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.138158 (E_RNA) where: Base-Base interactions energy: -413.733 where: short stacking energy: -164.722 Base-Backbone interact. energy: -0.366 local terms energy: -143.347812 where: bonds (distance) C4'-P energy: -22.213 bonds (distance) P-C4' energy: -22.600 flat angles C4'-P-C4' energy: -29.857 flat angles P-C4'-P energy: -18.578 tors. eta vs tors. theta energy: -50.100 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.309 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -548.286279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.286279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.818035 (E_RNA) where: Base-Base interactions energy: -413.081 where: short stacking energy: -156.206 Base-Backbone interact. energy: -0.009 local terms energy: -135.727485 where: bonds (distance) C4'-P energy: -19.197 bonds (distance) P-C4' energy: -22.865 flat angles C4'-P-C4' energy: -24.208 flat angles P-C4'-P energy: -21.798 tors. eta vs tors. theta energy: -47.659 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -542.995742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.995742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.624885 (E_RNA) where: Base-Base interactions energy: -399.600 where: short stacking energy: -149.590 Base-Backbone interact. energy: -0.001 local terms energy: -144.023409 where: bonds (distance) C4'-P energy: -22.782 bonds (distance) P-C4' energy: -25.963 flat angles C4'-P-C4' energy: -29.623 flat angles P-C4'-P energy: -19.962 tors. eta vs tors. theta energy: -45.694 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -616.945352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.945352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.119151 (E_RNA) where: Base-Base interactions energy: -439.568 where: short stacking energy: -169.535 Base-Backbone interact. energy: -0.000 local terms energy: -177.550796 where: bonds (distance) C4'-P energy: -29.721 bonds (distance) P-C4' energy: -34.920 flat angles C4'-P-C4' energy: -35.685 flat angles P-C4'-P energy: -26.316 tors. eta vs tors. theta energy: -50.909 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: 7 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -605.033347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.033347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.099698 (E_RNA) where: Base-Base interactions energy: -439.241 where: short stacking energy: -167.915 Base-Backbone interact. energy: -0.002 local terms energy: -165.856404 where: bonds (distance) C4'-P energy: -25.340 bonds (distance) P-C4' energy: -30.517 flat angles C4'-P-C4' energy: -30.956 flat angles P-C4'-P energy: -28.428 tors. eta vs tors. theta energy: -50.616 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -594.596993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.596993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.901240 (E_RNA) where: Base-Base interactions energy: -429.868 where: short stacking energy: -166.760 Base-Backbone interact. energy: -0.002 local terms energy: -165.031419 where: bonds (distance) C4'-P energy: -26.634 bonds (distance) P-C4' energy: -29.478 flat angles C4'-P-C4' energy: -34.766 flat angles P-C4'-P energy: -23.486 tors. eta vs tors. theta energy: -50.668 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -585.524515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.524515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.814414 (E_RNA) where: Base-Base interactions energy: -442.229 where: short stacking energy: -171.213 Base-Backbone interact. energy: 0.593 local terms energy: -144.465394 where: bonds (distance) C4'-P energy: -13.123 bonds (distance) P-C4' energy: -25.425 flat angles C4'-P-C4' energy: -32.705 flat angles P-C4'-P energy: -25.280 tors. eta vs tors. theta energy: -47.932 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.287 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -576.638099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.638099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.978061 (E_RNA) where: Base-Base interactions energy: -435.065 where: short stacking energy: -173.029 Base-Backbone interact. energy: -0.002 local terms energy: -141.911001 where: bonds (distance) C4'-P energy: -17.181 bonds (distance) P-C4' energy: -27.080 flat angles C4'-P-C4' energy: -28.105 flat angles P-C4'-P energy: -20.443 tors. eta vs tors. theta energy: -49.101 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: 9 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -578.092220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.092220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.698756 (E_RNA) where: Base-Base interactions energy: -423.737 where: short stacking energy: -164.655 Base-Backbone interact. energy: -0.129 local terms energy: -154.832974 where: bonds (distance) C4'-P energy: -24.068 bonds (distance) P-C4' energy: -29.584 flat angles C4'-P-C4' energy: -32.668 flat angles P-C4'-P energy: -18.904 tors. eta vs tors. theta energy: -49.609 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -571.132033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.132033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.515187 (E_RNA) where: Base-Base interactions energy: -420.485 where: short stacking energy: -161.199 Base-Backbone interact. energy: -0.003 local terms energy: -151.027117 where: bonds (distance) C4'-P energy: -23.601 bonds (distance) P-C4' energy: -21.854 flat angles C4'-P-C4' energy: -30.070 flat angles P-C4'-P energy: -25.733 tors. eta vs tors. theta energy: -49.769 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: 3 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -542.650143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.650143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.371114 (E_RNA) where: Base-Base interactions energy: -401.879 where: short stacking energy: -151.142 Base-Backbone interact. energy: -0.034 local terms energy: -141.805124 where: bonds (distance) C4'-P energy: -26.611 bonds (distance) P-C4' energy: -22.587 flat angles C4'-P-C4' energy: -24.536 flat angles P-C4'-P energy: -21.493 tors. eta vs tors. theta energy: -46.578 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.347 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -558.561037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.561037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.899036 (E_RNA) where: Base-Base interactions energy: -418.545 where: short stacking energy: -161.276 Base-Backbone interact. energy: -0.024 local terms energy: -143.543507 where: bonds (distance) C4'-P energy: -24.172 bonds (distance) P-C4' energy: -16.873 flat angles C4'-P-C4' energy: -30.487 flat angles P-C4'-P energy: -22.089 tors. eta vs tors. theta energy: -49.922 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.214 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -540.073825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.073825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.904172 (E_RNA) where: Base-Base interactions energy: -407.359 where: short stacking energy: -158.954 Base-Backbone interact. energy: -0.004 local terms energy: -134.220099 where: bonds (distance) C4'-P energy: -17.179 bonds (distance) P-C4' energy: -23.179 flat angles C4'-P-C4' energy: -26.879 flat angles P-C4'-P energy: -19.549 tors. eta vs tors. theta energy: -47.434 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.679 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -612.226284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.226284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.318171 (E_RNA) where: Base-Base interactions energy: -452.540 where: short stacking energy: -174.634 Base-Backbone interact. energy: -0.001 local terms energy: -159.777690 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -29.134 flat angles C4'-P-C4' energy: -31.704 flat angles P-C4'-P energy: -24.592 tors. eta vs tors. theta energy: -48.977 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -608.001159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.001159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.234819 (E_RNA) where: Base-Base interactions energy: -438.948 where: short stacking energy: -172.916 Base-Backbone interact. energy: -0.123 local terms energy: -169.164195 where: bonds (distance) C4'-P energy: -27.940 bonds (distance) P-C4' energy: -30.684 flat angles C4'-P-C4' energy: -33.456 flat angles P-C4'-P energy: -24.755 tors. eta vs tors. theta energy: -52.330 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -599.362464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.362464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.738401 (E_RNA) where: Base-Base interactions energy: -440.412 where: short stacking energy: -175.486 Base-Backbone interact. energy: -0.002 local terms energy: -159.324341 where: bonds (distance) C4'-P energy: -27.819 bonds (distance) P-C4' energy: -23.924 flat angles C4'-P-C4' energy: -32.235 flat angles P-C4'-P energy: -24.509 tors. eta vs tors. theta energy: -50.838 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -584.341872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.341872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.514419 (E_RNA) where: Base-Base interactions energy: -433.516 where: short stacking energy: -166.967 Base-Backbone interact. energy: -0.032 local terms energy: -150.965776 where: bonds (distance) C4'-P energy: -25.474 bonds (distance) P-C4' energy: -25.178 flat angles C4'-P-C4' energy: -29.844 flat angles P-C4'-P energy: -21.484 tors. eta vs tors. theta energy: -48.986 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -588.340568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.340568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.737958 (E_RNA) where: Base-Base interactions energy: -428.303 where: short stacking energy: -170.647 Base-Backbone interact. energy: -0.001 local terms energy: -160.672154 where: bonds (distance) C4'-P energy: -23.934 bonds (distance) P-C4' energy: -26.922 flat angles C4'-P-C4' energy: -33.572 flat angles P-C4'-P energy: -24.415 tors. eta vs tors. theta energy: -51.829 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.238 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -573.197221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.197221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.596107 (E_RNA) where: Base-Base interactions energy: -419.428 where: short stacking energy: -164.112 Base-Backbone interact. energy: -0.003 local terms energy: -154.165961 where: bonds (distance) C4'-P energy: -27.780 bonds (distance) P-C4' energy: -27.973 flat angles C4'-P-C4' energy: -32.143 flat angles P-C4'-P energy: -18.314 tors. eta vs tors. theta energy: -47.957 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: 3 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -569.559774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.559774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.600528 (E_RNA) where: Base-Base interactions energy: -421.798 where: short stacking energy: -158.387 Base-Backbone interact. energy: -0.244 local terms energy: -147.685305 where: bonds (distance) C4'-P energy: -24.448 bonds (distance) P-C4' energy: -26.193 flat angles C4'-P-C4' energy: -29.155 flat angles P-C4'-P energy: -20.063 tors. eta vs tors. theta energy: -47.826 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -557.934069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.934069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.292441 (E_RNA) where: Base-Base interactions energy: -422.521 where: short stacking energy: -159.515 Base-Backbone interact. energy: -0.001 local terms energy: -136.487350 where: bonds (distance) C4'-P energy: -12.432 bonds (distance) P-C4' energy: -25.490 flat angles C4'-P-C4' energy: -31.926 flat angles P-C4'-P energy: -17.416 tors. eta vs tors. theta energy: -49.224 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.716 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -566.025604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.025604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.483390 (E_RNA) where: Base-Base interactions energy: -423.147 where: short stacking energy: -160.237 Base-Backbone interact. energy: -0.001 local terms energy: -145.503907 where: bonds (distance) C4'-P energy: -27.064 bonds (distance) P-C4' energy: -23.977 flat angles C4'-P-C4' energy: -30.429 flat angles P-C4'-P energy: -14.851 tors. eta vs tors. theta energy: -49.183 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.168 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -533.022563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.022563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.417712 (E_RNA) where: Base-Base interactions energy: -397.582 where: short stacking energy: -151.560 Base-Backbone interact. energy: -0.002 local terms energy: -135.846385 where: bonds (distance) C4'-P energy: -22.616 bonds (distance) P-C4' energy: -28.128 flat angles C4'-P-C4' energy: -23.020 flat angles P-C4'-P energy: -17.032 tors. eta vs tors. theta energy: -45.051 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -612.457009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.457009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.673903 (E_RNA) where: Base-Base interactions energy: -443.841 where: short stacking energy: -175.096 Base-Backbone interact. energy: -0.010 local terms energy: -168.822257 where: bonds (distance) C4'-P energy: -25.617 bonds (distance) P-C4' energy: -30.957 flat angles C4'-P-C4' energy: -33.452 flat angles P-C4'-P energy: -25.406 tors. eta vs tors. theta energy: -53.391 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: 8 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -610.986920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.986920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.111132 (E_RNA) where: Base-Base interactions energy: -438.398 where: short stacking energy: -168.043 Base-Backbone interact. energy: -0.000 local terms energy: -172.712373 where: bonds (distance) C4'-P energy: -32.526 bonds (distance) P-C4' energy: -30.187 flat angles C4'-P-C4' energy: -35.202 flat angles P-C4'-P energy: -24.045 tors. eta vs tors. theta energy: -50.752 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -603.575944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.575944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.782049 (E_RNA) where: Base-Base interactions energy: -439.014 where: short stacking energy: -172.329 Base-Backbone interact. energy: -0.004 local terms energy: -164.763972 where: bonds (distance) C4'-P energy: -26.751 bonds (distance) P-C4' energy: -26.056 flat angles C4'-P-C4' energy: -35.836 flat angles P-C4'-P energy: -25.370 tors. eta vs tors. theta energy: -50.751 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: 449 Temperature: 1.050000 Total energy: -590.392577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.392577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.827559 (E_RNA) where: Base-Base interactions energy: -423.851 where: short stacking energy: -165.125 Base-Backbone interact. energy: -0.003 local terms energy: -166.974043 where: bonds (distance) C4'-P energy: -29.545 bonds (distance) P-C4' energy: -30.165 flat angles C4'-P-C4' energy: -30.815 flat angles P-C4'-P energy: -24.457 tors. eta vs tors. theta energy: -51.991 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -579.810328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.810328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.150306 (E_RNA) where: Base-Base interactions energy: -429.539 where: short stacking energy: -165.195 Base-Backbone interact. energy: -0.042 local terms energy: -150.853548 where: bonds (distance) C4'-P energy: -25.841 bonds (distance) P-C4' energy: -22.778 flat angles C4'-P-C4' energy: -33.120 flat angles P-C4'-P energy: -19.889 tors. eta vs tors. theta energy: -49.226 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.284 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -575.214165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.214165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.362738 (E_RNA) where: Base-Base interactions energy: -424.751 where: short stacking energy: -157.291 Base-Backbone interact. energy: -0.048 local terms energy: -150.814708 where: bonds (distance) C4'-P energy: -22.680 bonds (distance) P-C4' energy: -27.196 flat angles C4'-P-C4' energy: -29.151 flat angles P-C4'-P energy: -23.018 tors. eta vs tors. theta energy: -48.770 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -573.534166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.534166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.753601 (E_RNA) where: Base-Base interactions energy: -432.202 where: short stacking energy: -168.438 Base-Backbone interact. energy: -0.001 local terms energy: -141.550662 where: bonds (distance) C4'-P energy: -19.006 bonds (distance) P-C4' energy: -21.207 flat angles C4'-P-C4' energy: -32.299 flat angles P-C4'-P energy: -18.597 tors. eta vs tors. theta energy: -50.441 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: 8, replica: 10 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -561.403458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.403458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.885801 (E_RNA) where: Base-Base interactions energy: -410.949 where: short stacking energy: -157.090 Base-Backbone interact. energy: -0.002 local terms energy: -151.285239 where: bonds (distance) C4'-P energy: -25.664 bonds (distance) P-C4' energy: -23.554 flat angles C4'-P-C4' energy: -32.510 flat angles P-C4'-P energy: -20.281 tors. eta vs tors. theta energy: -49.276 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.350 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -564.264228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.264228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.475264 (E_RNA) where: Base-Base interactions energy: -420.853 where: short stacking energy: -158.026 Base-Backbone interact. energy: -0.005 local terms energy: -143.817964 where: bonds (distance) C4'-P energy: -21.354 bonds (distance) P-C4' energy: -27.987 flat angles C4'-P-C4' energy: -30.550 flat angles P-C4'-P energy: -17.487 tors. eta vs tors. theta energy: -46.441 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -536.491104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.491104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.935233 (E_RNA) where: Base-Base interactions energy: -410.962 where: short stacking energy: -155.178 Base-Backbone interact. energy: 0.308 local terms energy: -126.281360 where: bonds (distance) C4'-P energy: -16.001 bonds (distance) P-C4' energy: -23.945 flat angles C4'-P-C4' energy: -20.482 flat angles P-C4'-P energy: -19.524 tors. eta vs tors. theta energy: -46.329 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -613.193097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.193097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.392202 (E_RNA) where: Base-Base interactions energy: -447.842 where: short stacking energy: -171.163 Base-Backbone interact. energy: -0.002 local terms energy: -165.907043 where: bonds (distance) C4'-P energy: -26.571 bonds (distance) P-C4' energy: -30.694 flat angles C4'-P-C4' energy: -32.482 flat angles P-C4'-P energy: -25.288 tors. eta vs tors. theta energy: -50.871 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.358 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -604.028797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.028797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.578362 (E_RNA) where: Base-Base interactions energy: -447.982 where: short stacking energy: -172.151 Base-Backbone interact. energy: -0.042 local terms energy: -156.554586 where: bonds (distance) C4'-P energy: -21.652 bonds (distance) P-C4' energy: -26.250 flat angles C4'-P-C4' energy: -33.768 flat angles P-C4'-P energy: -24.463 tors. eta vs tors. theta energy: -50.422 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: 9 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -599.330864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.330864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.447896 (E_RNA) where: Base-Base interactions energy: -437.805 where: short stacking energy: -172.151 Base-Backbone interact. energy: -0.002 local terms energy: -162.379586 where: bonds (distance) C4'-P energy: -23.984 bonds (distance) P-C4' energy: -28.430 flat angles C4'-P-C4' energy: -32.214 flat angles P-C4'-P energy: -26.565 tors. eta vs tors. theta energy: -51.186 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.738 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -590.972493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.972493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.174417 (E_RNA) where: Base-Base interactions energy: -436.003 where: short stacking energy: -171.168 Base-Backbone interact. energy: -0.082 local terms energy: -155.089076 where: bonds (distance) C4'-P energy: -26.560 bonds (distance) P-C4' energy: -21.508 flat angles C4'-P-C4' energy: -31.872 flat angles P-C4'-P energy: -24.637 tors. eta vs tors. theta energy: -50.512 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: 5 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -584.714485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.714485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.830584 (E_RNA) where: Base-Base interactions energy: -429.098 where: short stacking energy: -165.856 Base-Backbone interact. energy: -0.001 local terms energy: -155.732325 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -23.879 flat angles C4'-P-C4' energy: -30.448 flat angles P-C4'-P energy: -25.425 tors. eta vs tors. theta energy: -51.783 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -564.424462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.424462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.909076 (E_RNA) where: Base-Base interactions energy: -418.382 where: short stacking energy: -159.635 Base-Backbone interact. energy: -0.003 local terms energy: -146.524277 where: bonds (distance) C4'-P energy: -23.217 bonds (distance) P-C4' energy: -26.383 flat angles C4'-P-C4' energy: -22.160 flat angles P-C4'-P energy: -26.501 tors. eta vs tors. theta energy: -48.264 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: 7, replica: 10 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -560.274842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.274842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.664636 (E_RNA) where: Base-Base interactions energy: -413.856 where: short stacking energy: -157.475 Base-Backbone interact. energy: -0.002 local terms energy: -146.806144 where: bonds (distance) C4'-P energy: -25.556 bonds (distance) P-C4' energy: -20.390 flat angles C4'-P-C4' energy: -29.089 flat angles P-C4'-P energy: -20.578 tors. eta vs tors. theta energy: -51.193 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: 2 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -565.456707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.456707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.025267 (E_RNA) where: Base-Base interactions energy: -423.989 where: short stacking energy: -163.583 Base-Backbone interact. energy: -0.001 local terms energy: -142.942483 where: bonds (distance) C4'-P energy: -19.925 bonds (distance) P-C4' energy: -23.068 flat angles C4'-P-C4' energy: -30.731 flat angles P-C4'-P energy: -21.336 tors. eta vs tors. theta energy: -47.883 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.907 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -545.019128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.019128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.435223 (E_RNA) where: Base-Base interactions energy: -412.824 where: short stacking energy: -164.757 Base-Backbone interact. energy: -0.213 local terms energy: -132.397549 where: bonds (distance) C4'-P energy: -20.870 bonds (distance) P-C4' energy: -14.031 flat angles C4'-P-C4' energy: -30.123 flat angles P-C4'-P energy: -21.773 tors. eta vs tors. theta energy: -45.601 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -548.875690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.875690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.245188 (E_RNA) where: Base-Base interactions energy: -408.666 where: short stacking energy: -150.509 Base-Backbone interact. energy: -0.019 local terms energy: -140.560074 where: bonds (distance) C4'-P energy: -24.441 bonds (distance) P-C4' energy: -25.931 flat angles C4'-P-C4' energy: -24.859 flat angles P-C4'-P energy: -17.592 tors. eta vs tors. theta energy: -47.737 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -607.256918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.256918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.425016 (E_RNA) where: Base-Base interactions energy: -442.125 where: short stacking energy: -171.889 Base-Backbone interact. energy: -0.239 local terms energy: -165.061847 where: bonds (distance) C4'-P energy: -25.296 bonds (distance) P-C4' energy: -28.103 flat angles C4'-P-C4' energy: -33.468 flat angles P-C4'-P energy: -27.031 tors. eta vs tors. theta energy: -51.164 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: 7 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -609.005811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.005811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.387686 (E_RNA) where: Base-Base interactions energy: -440.367 where: short stacking energy: -171.913 Base-Backbone interact. energy: -0.000 local terms energy: -169.020526 where: bonds (distance) C4'-P energy: -32.912 bonds (distance) P-C4' energy: -29.321 flat angles C4'-P-C4' energy: -31.255 flat angles P-C4'-P energy: -26.341 tors. eta vs tors. theta energy: -49.192 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -606.383969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.383969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.784014 (E_RNA) where: Base-Base interactions energy: -444.956 where: short stacking energy: -172.209 Base-Backbone interact. energy: -0.369 local terms energy: -161.550090 where: bonds (distance) C4'-P energy: -26.736 bonds (distance) P-C4' energy: -24.355 flat angles C4'-P-C4' energy: -32.157 flat angles P-C4'-P energy: -27.566 tors. eta vs tors. theta energy: -50.736 Dist. restrs. and SS energy: 0.400 (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: 1 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -603.099879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.099879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.295217 (E_RNA) where: Base-Base interactions energy: -442.596 where: short stacking energy: -172.480 Base-Backbone interact. energy: -0.001 local terms energy: -160.698829 where: bonds (distance) C4'-P energy: -27.121 bonds (distance) P-C4' energy: -27.622 flat angles C4'-P-C4' energy: -35.077 flat angles P-C4'-P energy: -21.195 tors. eta vs tors. theta energy: -49.684 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -590.970366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.970366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.368354 (E_RNA) where: Base-Base interactions energy: -438.434 where: short stacking energy: -172.809 Base-Backbone interact. energy: -0.001 local terms energy: -152.932835 where: bonds (distance) C4'-P energy: -19.001 bonds (distance) P-C4' energy: -23.297 flat angles C4'-P-C4' energy: -31.761 flat angles P-C4'-P energy: -26.959 tors. eta vs tors. theta energy: -51.915 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: 3 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -566.576727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.576727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.113259 (E_RNA) where: Base-Base interactions energy: -422.955 where: short stacking energy: -161.655 Base-Backbone interact. energy: -0.003 local terms energy: -144.155083 where: bonds (distance) C4'-P energy: -15.814 bonds (distance) P-C4' energy: -29.833 flat angles C4'-P-C4' energy: -29.907 flat angles P-C4'-P energy: -17.702 tors. eta vs tors. theta energy: -50.900 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -571.078308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.078308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.424183 (E_RNA) where: Base-Base interactions energy: -418.702 where: short stacking energy: -160.475 Base-Backbone interact. energy: -0.001 local terms energy: -152.983146 where: bonds (distance) C4'-P energy: -28.068 bonds (distance) P-C4' energy: -25.235 flat angles C4'-P-C4' energy: -29.415 flat angles P-C4'-P energy: -22.162 tors. eta vs tors. theta energy: -48.104 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -551.529450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.529450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.058394 (E_RNA) where: Base-Base interactions energy: -406.666 where: short stacking energy: -154.959 Base-Backbone interact. energy: -0.002 local terms energy: -145.390519 where: bonds (distance) C4'-P energy: -26.231 bonds (distance) P-C4' energy: -27.006 flat angles C4'-P-C4' energy: -25.136 flat angles P-C4'-P energy: -18.107 tors. eta vs tors. theta energy: -48.910 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: 2 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -547.033737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.033737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.394318 (E_RNA) where: Base-Base interactions energy: -400.105 where: short stacking energy: -152.047 Base-Backbone interact. energy: -0.617 local terms energy: -147.806635 where: bonds (distance) C4'-P energy: -31.145 bonds (distance) P-C4' energy: -26.624 flat angles C4'-P-C4' energy: -26.250 flat angles P-C4'-P energy: -16.932 tors. eta vs tors. theta energy: -46.856 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.134 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -554.484486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.484486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.716022 (E_RNA) where: Base-Base interactions energy: -418.002 where: short stacking energy: -156.003 Base-Backbone interact. energy: -0.002 local terms energy: -136.711567 where: bonds (distance) C4'-P energy: -17.508 bonds (distance) P-C4' energy: -23.182 flat angles C4'-P-C4' energy: -28.541 flat angles P-C4'-P energy: -18.227 tors. eta vs tors. theta energy: -49.254 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: 1, replica: 7 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -614.462361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.462361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.710613 (E_RNA) where: Base-Base interactions energy: -448.225 where: short stacking energy: -174.213 Base-Backbone interact. energy: -0.122 local terms energy: -166.363656 where: bonds (distance) C4'-P energy: -27.788 bonds (distance) P-C4' energy: -27.524 flat angles C4'-P-C4' energy: -33.972 flat angles P-C4'-P energy: -27.100 tors. eta vs tors. theta energy: -49.981 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: 8 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -600.959719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.959719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.129702 (E_RNA) where: Base-Base interactions energy: -431.593 where: short stacking energy: -166.804 Base-Backbone interact. energy: -0.004 local terms energy: -173.386651 where: bonds (distance) C4'-P energy: -32.221 bonds (distance) P-C4' energy: -26.936 flat angles C4'-P-C4' energy: -32.384 flat angles P-C4'-P energy: -30.198 tors. eta vs tors. theta energy: -51.647 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.854 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -603.610591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.610591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.947685 (E_RNA) where: Base-Base interactions energy: -439.679 where: short stacking energy: -172.617 Base-Backbone interact. energy: -0.003 local terms energy: -164.266407 where: bonds (distance) C4'-P energy: -26.888 bonds (distance) P-C4' energy: -29.648 flat angles C4'-P-C4' energy: -34.157 flat angles P-C4'-P energy: -24.084 tors. eta vs tors. theta energy: -49.489 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -587.294137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.294137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.871762 (E_RNA) where: Base-Base interactions energy: -431.392 where: short stacking energy: -161.496 Base-Backbone interact. energy: -0.012 local terms energy: -156.562720 where: bonds (distance) C4'-P energy: -25.055 bonds (distance) P-C4' energy: -26.931 flat angles C4'-P-C4' energy: -30.339 flat angles P-C4'-P energy: -24.434 tors. eta vs tors. theta energy: -49.804 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -581.008135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.008135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.277469 (E_RNA) where: Base-Base interactions energy: -421.888 where: short stacking energy: -156.031 Base-Backbone interact. energy: -0.007 local terms energy: -159.382797 where: bonds (distance) C4'-P energy: -25.511 bonds (distance) P-C4' energy: -32.452 flat angles C4'-P-C4' energy: -30.093 flat angles P-C4'-P energy: -22.047 tors. eta vs tors. theta energy: -49.279 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -577.671384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.671384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.805484 (E_RNA) where: Base-Base interactions energy: -429.906 where: short stacking energy: -165.533 Base-Backbone interact. energy: -0.000 local terms energy: -151.377884 where: bonds (distance) C4'-P energy: -25.504 bonds (distance) P-C4' energy: -18.182 flat angles C4'-P-C4' energy: -32.601 flat angles P-C4'-P energy: -25.733 tors. eta vs tors. theta energy: -49.358 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.478 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -574.867219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.867219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.969491 (E_RNA) where: Base-Base interactions energy: -427.405 where: short stacking energy: -163.427 Base-Backbone interact. energy: -0.033 local terms energy: -147.531038 where: bonds (distance) C4'-P energy: -23.279 bonds (distance) P-C4' energy: -31.725 flat angles C4'-P-C4' energy: -23.112 flat angles P-C4'-P energy: -19.994 tors. eta vs tors. theta energy: -49.422 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -551.651965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.651965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.021443 (E_RNA) where: Base-Base interactions energy: -413.115 where: short stacking energy: -154.777 Base-Backbone interact. energy: -0.002 local terms energy: -138.989741 where: bonds (distance) C4'-P energy: -23.345 bonds (distance) P-C4' energy: -24.176 flat angles C4'-P-C4' energy: -25.108 flat angles P-C4'-P energy: -21.065 tors. eta vs tors. theta energy: -45.296 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -560.340531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.340531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.471056 (E_RNA) where: Base-Base interactions energy: -407.962 where: short stacking energy: -150.860 Base-Backbone interact. energy: -0.161 local terms energy: -152.347584 where: bonds (distance) C4'-P energy: -30.521 bonds (distance) P-C4' energy: -25.758 flat angles C4'-P-C4' energy: -30.151 flat angles P-C4'-P energy: -18.571 tors. eta vs tors. theta energy: -47.347 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: 10, replica: 2 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -531.141331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.141331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.336981 (E_RNA) where: Base-Base interactions energy: -408.774 where: short stacking energy: -154.077 Base-Backbone interact. energy: -0.589 local terms energy: -121.973727 where: bonds (distance) C4'-P energy: -20.985 bonds (distance) P-C4' energy: -19.302 flat angles C4'-P-C4' energy: -27.700 flat angles P-C4'-P energy: -11.312 tors. eta vs tors. theta energy: -42.674 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -612.153695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.153695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.430391 (E_RNA) where: Base-Base interactions energy: -453.036 where: short stacking energy: -176.572 Base-Backbone interact. energy: -0.001 local terms energy: -159.393788 where: bonds (distance) C4'-P energy: -27.666 bonds (distance) P-C4' energy: -24.177 flat angles C4'-P-C4' energy: -32.422 flat angles P-C4'-P energy: -25.333 tors. eta vs tors. theta energy: -49.795 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: 1 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -598.059871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.059871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.749623 (E_RNA) where: Base-Base interactions energy: -440.053 where: short stacking energy: -176.744 Base-Backbone interact. energy: -0.041 local terms energy: -158.655508 where: bonds (distance) C4'-P energy: -26.578 bonds (distance) P-C4' energy: -25.625 flat angles C4'-P-C4' energy: -33.381 flat angles P-C4'-P energy: -22.968 tors. eta vs tors. theta energy: -50.104 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: 3, replica: 8 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -598.597430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.597430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.709456 (E_RNA) where: Base-Base interactions energy: -448.428 where: short stacking energy: -175.222 Base-Backbone interact. energy: -0.001 local terms energy: -152.155619 where: bonds (distance) C4'-P energy: -18.653 bonds (distance) P-C4' energy: -28.034 flat angles C4'-P-C4' energy: -33.204 flat angles P-C4'-P energy: -22.351 tors. eta vs tors. theta energy: -49.914 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.876 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -590.091854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.091854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.132778 (E_RNA) where: Base-Base interactions energy: -441.806 where: short stacking energy: -171.750 Base-Backbone interact. energy: -0.001 local terms energy: -150.155323 where: bonds (distance) C4'-P energy: -26.288 bonds (distance) P-C4' energy: -22.657 flat angles C4'-P-C4' energy: -31.584 flat angles P-C4'-P energy: -21.261 tors. eta vs tors. theta energy: -48.365 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.830 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -578.650819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.650819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.913866 (E_RNA) where: Base-Base interactions energy: -429.342 where: short stacking energy: -165.073 Base-Backbone interact. energy: -0.001 local terms energy: -149.577219 where: bonds (distance) C4'-P energy: -21.232 bonds (distance) P-C4' energy: -23.922 flat angles C4'-P-C4' energy: -30.498 flat angles P-C4'-P energy: -25.266 tors. eta vs tors. theta energy: -48.660 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -574.940805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.940805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.334326 (E_RNA) where: Base-Base interactions energy: -416.475 where: short stacking energy: -160.575 Base-Backbone interact. energy: -0.000 local terms energy: -158.859033 where: bonds (distance) C4'-P energy: -28.019 bonds (distance) P-C4' energy: -30.089 flat angles C4'-P-C4' energy: -29.277 flat angles P-C4'-P energy: -24.068 tors. eta vs tors. theta energy: -47.406 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: 7, replica: 10 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -556.346747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.346747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.746064 (E_RNA) where: Base-Base interactions energy: -422.840 where: short stacking energy: -160.541 Base-Backbone interact. energy: -0.004 local terms energy: -133.902587 where: bonds (distance) C4'-P energy: -23.075 bonds (distance) P-C4' energy: -16.913 flat angles C4'-P-C4' energy: -28.708 flat angles P-C4'-P energy: -19.580 tors. eta vs tors. theta energy: -45.626 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: 453 Temperature: 1.250000 Total energy: -560.217955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.217955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.479567 (E_RNA) where: Base-Base interactions energy: -414.148 where: short stacking energy: -154.407 Base-Backbone interact. energy: -0.598 local terms energy: -145.733106 where: bonds (distance) C4'-P energy: -29.456 bonds (distance) P-C4' energy: -21.602 flat angles C4'-P-C4' energy: -25.605 flat angles P-C4'-P energy: -20.994 tors. eta vs tors. theta energy: -48.076 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -550.611604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.611604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.989870 (E_RNA) where: Base-Base interactions energy: -420.132 where: short stacking energy: -160.812 Base-Backbone interact. energy: -0.001 local terms energy: -130.856128 where: bonds (distance) C4'-P energy: -27.267 bonds (distance) P-C4' energy: -13.962 flat angles C4'-P-C4' energy: -27.015 flat angles P-C4'-P energy: -17.059 tors. eta vs tors. theta energy: -45.554 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: 10, replica: 2 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -538.268520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.268520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.533676 (E_RNA) where: Base-Base interactions energy: -398.189 where: short stacking energy: -149.998 Base-Backbone interact. energy: -0.015 local terms energy: -140.329646 where: bonds (distance) C4'-P energy: -17.118 bonds (distance) P-C4' energy: -25.203 flat angles C4'-P-C4' energy: -27.921 flat angles P-C4'-P energy: -23.794 tors. eta vs tors. theta energy: -46.293 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: 7 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -611.798840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.798840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.937016 (E_RNA) where: Base-Base interactions energy: -443.766 where: short stacking energy: -172.412 Base-Backbone interact. energy: -0.002 local terms energy: -168.169035 where: bonds (distance) C4'-P energy: -30.711 bonds (distance) P-C4' energy: -28.152 flat angles C4'-P-C4' energy: -32.802 flat angles P-C4'-P energy: -26.190 tors. eta vs tors. theta energy: -50.314 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -606.899316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.899316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.148143 (E_RNA) where: Base-Base interactions energy: -444.104 where: short stacking energy: -172.407 Base-Backbone interact. energy: -0.001 local terms energy: -163.043454 where: bonds (distance) C4'-P energy: -24.285 bonds (distance) P-C4' energy: -27.663 flat angles C4'-P-C4' energy: -35.186 flat angles P-C4'-P energy: -27.939 tors. eta vs tors. theta energy: -47.970 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -588.296987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.296987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.393234 (E_RNA) where: Base-Base interactions energy: -437.339 where: short stacking energy: -170.240 Base-Backbone interact. energy: -0.001 local terms energy: -152.084384 where: bonds (distance) C4'-P energy: -27.564 bonds (distance) P-C4' energy: -21.267 flat angles C4'-P-C4' energy: -30.397 flat angles P-C4'-P energy: -23.601 tors. eta vs tors. theta energy: -49.255 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.031 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -589.568628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.568628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.694396 (E_RNA) where: Base-Base interactions energy: -440.004 where: short stacking energy: -169.295 Base-Backbone interact. energy: -0.157 local terms energy: -149.533198 where: bonds (distance) C4'-P energy: -26.574 bonds (distance) P-C4' energy: -20.774 flat angles C4'-P-C4' energy: -30.356 flat angles P-C4'-P energy: -22.746 tors. eta vs tors. theta energy: -49.084 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: 3 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -589.658159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.658159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.904419 (E_RNA) where: Base-Base interactions energy: -439.673 where: short stacking energy: -171.510 Base-Backbone interact. energy: -0.001 local terms energy: -150.231005 where: bonds (distance) C4'-P energy: -20.281 bonds (distance) P-C4' energy: -23.825 flat angles C4'-P-C4' energy: -33.137 flat angles P-C4'-P energy: -22.449 tors. eta vs tors. theta energy: -50.538 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: 9 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -575.224444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.224444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.615474 (E_RNA) where: Base-Base interactions energy: -419.815 where: short stacking energy: -160.890 Base-Backbone interact. energy: -0.021 local terms energy: -156.201394 where: bonds (distance) C4'-P energy: -31.174 bonds (distance) P-C4' energy: -23.200 flat angles C4'-P-C4' energy: -28.911 flat angles P-C4'-P energy: -24.516 tors. eta vs tors. theta energy: -48.401 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.422 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -561.944056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.944056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.252339 (E_RNA) where: Base-Base interactions energy: -425.051 where: short stacking energy: -164.183 Base-Backbone interact. energy: -0.000 local terms energy: -138.294569 where: bonds (distance) C4'-P energy: -20.803 bonds (distance) P-C4' energy: -22.016 flat angles C4'-P-C4' energy: -27.303 flat angles P-C4'-P energy: -21.364 tors. eta vs tors. theta energy: -46.808 Dist. restrs. and SS energy: 0.308 (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: 10 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -560.821200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.821200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.238081 (E_RNA) where: Base-Base interactions energy: -417.112 where: short stacking energy: -162.798 Base-Backbone interact. energy: -0.005 local terms energy: -144.120940 where: bonds (distance) C4'-P energy: -22.202 bonds (distance) P-C4' energy: -24.237 flat angles C4'-P-C4' energy: -23.645 flat angles P-C4'-P energy: -25.344 tors. eta vs tors. theta energy: -48.693 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -561.723869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.723869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.037308 (E_RNA) where: Base-Base interactions energy: -426.011 where: short stacking energy: -166.109 Base-Backbone interact. energy: -0.016 local terms energy: -136.010564 where: bonds (distance) C4'-P energy: -19.776 bonds (distance) P-C4' energy: -17.488 flat angles C4'-P-C4' energy: -30.047 flat angles P-C4'-P energy: -19.395 tors. eta vs tors. theta energy: -49.304 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -551.931773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.931773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.416784 (E_RNA) where: Base-Base interactions energy: -400.643 where: short stacking energy: -151.911 Base-Backbone interact. energy: -0.001 local terms energy: -151.772535 where: bonds (distance) C4'-P energy: -22.667 bonds (distance) P-C4' energy: -29.205 flat angles C4'-P-C4' energy: -26.958 flat angles P-C4'-P energy: -23.432 tors. eta vs tors. theta energy: -49.510 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: 1, replica: 7 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -610.292292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.292292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.537551 (E_RNA) where: Base-Base interactions energy: -440.306 where: short stacking energy: -168.103 Base-Backbone interact. energy: -0.000 local terms energy: -170.231819 where: bonds (distance) C4'-P energy: -27.708 bonds (distance) P-C4' energy: -34.127 flat angles C4'-P-C4' energy: -31.586 flat angles P-C4'-P energy: -26.850 tors. eta vs tors. theta energy: -49.961 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: 1 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -607.408704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.408704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.980793 (E_RNA) where: Base-Base interactions energy: -443.247 where: short stacking energy: -170.853 Base-Backbone interact. energy: -0.001 local terms energy: -164.732662 where: bonds (distance) C4'-P energy: -28.396 bonds (distance) P-C4' energy: -31.418 flat angles C4'-P-C4' energy: -30.276 flat angles P-C4'-P energy: -22.902 tors. eta vs tors. theta energy: -51.740 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: 3, replica: 5 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -585.750983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.750983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.972565 (E_RNA) where: Base-Base interactions energy: -428.369 where: short stacking energy: -161.753 Base-Backbone interact. energy: -0.001 local terms energy: -158.800622 where: bonds (distance) C4'-P energy: -31.998 bonds (distance) P-C4' energy: -30.270 flat angles C4'-P-C4' energy: -26.989 flat angles P-C4'-P energy: -23.404 tors. eta vs tors. theta energy: -46.140 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.198 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -588.029232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.029232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.154573 (E_RNA) where: Base-Base interactions energy: -435.062 where: short stacking energy: -170.612 Base-Backbone interact. energy: -0.014 local terms energy: -153.078616 where: bonds (distance) C4'-P energy: -27.854 bonds (distance) P-C4' energy: -23.512 flat angles C4'-P-C4' energy: -28.617 flat angles P-C4'-P energy: -23.498 tors. eta vs tors. theta energy: -49.597 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -603.786928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.786928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.257857 (E_RNA) where: Base-Base interactions energy: -437.702 where: short stacking energy: -168.489 Base-Backbone interact. energy: -0.001 local terms energy: -166.555115 where: bonds (distance) C4'-P energy: -27.611 bonds (distance) P-C4' energy: -28.539 flat angles C4'-P-C4' energy: -31.707 flat angles P-C4'-P energy: -26.617 tors. eta vs tors. theta energy: -52.081 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -569.169603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.169603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.477331 (E_RNA) where: Base-Base interactions energy: -421.887 where: short stacking energy: -168.378 Base-Backbone interact. energy: -0.004 local terms energy: -149.073820 where: bonds (distance) C4'-P energy: -24.433 bonds (distance) P-C4' energy: -21.676 flat angles C4'-P-C4' energy: -30.189 flat angles P-C4'-P energy: -21.954 tors. eta vs tors. theta energy: -50.822 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.487 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -565.993405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.993405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.089028 (E_RNA) where: Base-Base interactions energy: -416.449 where: short stacking energy: -156.825 Base-Backbone interact. energy: -0.637 local terms energy: -149.003725 where: bonds (distance) C4'-P energy: -19.043 bonds (distance) P-C4' energy: -25.654 flat angles C4'-P-C4' energy: -33.170 flat angles P-C4'-P energy: -20.480 tors. eta vs tors. theta energy: -50.657 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -569.560107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.560107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.759042 (E_RNA) where: Base-Base interactions energy: -419.449 where: short stacking energy: -161.235 Base-Backbone interact. energy: -0.041 local terms energy: -150.268981 where: bonds (distance) C4'-P energy: -23.925 bonds (distance) P-C4' energy: -26.231 flat angles C4'-P-C4' energy: -31.628 flat angles P-C4'-P energy: -19.368 tors. eta vs tors. theta energy: -49.116 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: 10 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -545.739408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.739408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.234426 (E_RNA) where: Base-Base interactions energy: -405.016 where: short stacking energy: -151.249 Base-Backbone interact. energy: -0.035 local terms energy: -141.674612 where: bonds (distance) C4'-P energy: -19.731 bonds (distance) P-C4' energy: -25.903 flat angles C4'-P-C4' energy: -29.337 flat angles P-C4'-P energy: -18.726 tors. eta vs tors. theta energy: -47.978 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.491 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -546.029568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.029568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.295581 (E_RNA) where: Base-Base interactions energy: -408.348 where: short stacking energy: -146.390 Base-Backbone interact. energy: -0.008 local terms energy: -137.940069 where: bonds (distance) C4'-P energy: -18.964 bonds (distance) P-C4' energy: -27.571 flat angles C4'-P-C4' energy: -28.543 flat angles P-C4'-P energy: -14.365 tors. eta vs tors. theta energy: -48.498 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: 1, replica: 1 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -609.306618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.306618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.464381 (E_RNA) where: Base-Base interactions energy: -438.806 where: short stacking energy: -169.019 Base-Backbone interact. energy: -0.000 local terms energy: -170.658487 where: bonds (distance) C4'-P energy: -27.151 bonds (distance) P-C4' energy: -31.857 flat angles C4'-P-C4' energy: -34.966 flat angles P-C4'-P energy: -23.869 tors. eta vs tors. theta energy: -52.816 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -602.338717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.338717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.442033 (E_RNA) where: Base-Base interactions energy: -449.396 where: short stacking energy: -177.111 Base-Backbone interact. energy: -0.001 local terms energy: -153.045084 where: bonds (distance) C4'-P energy: -26.652 bonds (distance) P-C4' energy: -20.620 flat angles C4'-P-C4' energy: -33.741 flat angles P-C4'-P energy: -21.883 tors. eta vs tors. theta energy: -50.148 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -584.395149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.395149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.506568 (E_RNA) where: Base-Base interactions energy: -424.854 where: short stacking energy: -161.383 Base-Backbone interact. energy: -0.003 local terms energy: -159.650048 where: bonds (distance) C4'-P energy: -26.441 bonds (distance) P-C4' energy: -17.682 flat angles C4'-P-C4' energy: -34.631 flat angles P-C4'-P energy: -29.690 tors. eta vs tors. theta energy: -51.206 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -592.893645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.893645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.131818 (E_RNA) where: Base-Base interactions energy: -439.973 where: short stacking energy: -165.198 Base-Backbone interact. energy: -0.000 local terms energy: -153.794629 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -26.401 flat angles C4'-P-C4' energy: -32.184 flat angles P-C4'-P energy: -22.981 tors. eta vs tors. theta energy: -50.180 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.636 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -572.996929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.996929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.394466 (E_RNA) where: Base-Base interactions energy: -427.860 where: short stacking energy: -165.670 Base-Backbone interact. energy: -0.004 local terms energy: -145.530076 where: bonds (distance) C4'-P energy: -25.651 bonds (distance) P-C4' energy: -26.034 flat angles C4'-P-C4' energy: -26.329 flat angles P-C4'-P energy: -18.027 tors. eta vs tors. theta energy: -49.489 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: 8 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -582.289406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.289406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.173865 (E_RNA) where: Base-Base interactions energy: -431.446 where: short stacking energy: -167.908 Base-Backbone interact. energy: -0.006 local terms energy: -151.721996 where: bonds (distance) C4'-P energy: -22.982 bonds (distance) P-C4' energy: -26.108 flat angles C4'-P-C4' energy: -31.282 flat angles P-C4'-P energy: -21.666 tors. eta vs tors. theta energy: -49.685 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -564.410989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.410989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.958378 (E_RNA) where: Base-Base interactions energy: -417.343 where: short stacking energy: -161.253 Base-Backbone interact. energy: -0.003 local terms energy: -149.532173 where: bonds (distance) C4'-P energy: -24.008 bonds (distance) P-C4' energy: -22.875 flat angles C4'-P-C4' energy: -30.451 flat angles P-C4'-P energy: -22.191 tors. eta vs tors. theta energy: -50.008 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.920 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -563.462590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.462590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.877195 (E_RNA) where: Base-Base interactions energy: -416.729 where: short stacking energy: -160.325 Base-Backbone interact. energy: -0.120 local terms energy: -147.028986 where: bonds (distance) C4'-P energy: -27.131 bonds (distance) P-C4' energy: -24.729 flat angles C4'-P-C4' energy: -29.116 flat angles P-C4'-P energy: -20.072 tors. eta vs tors. theta energy: -45.982 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -553.313925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.313925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.618695 (E_RNA) where: Base-Base interactions energy: -410.424 where: short stacking energy: -154.406 Base-Backbone interact. energy: -0.003 local terms energy: -143.192180 where: bonds (distance) C4'-P energy: -22.404 bonds (distance) P-C4' energy: -24.343 flat angles C4'-P-C4' energy: -28.041 flat angles P-C4'-P energy: -22.190 tors. eta vs tors. theta energy: -46.215 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: 4 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -547.465399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.465399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.951870 (E_RNA) where: Base-Base interactions energy: -408.223 where: short stacking energy: -160.256 Base-Backbone interact. energy: -0.123 local terms energy: -140.960904 where: bonds (distance) C4'-P energy: -21.949 bonds (distance) P-C4' energy: -23.597 flat angles C4'-P-C4' energy: -27.861 flat angles P-C4'-P energy: -18.005 tors. eta vs tors. theta energy: -49.550 Dist. restrs. and SS energy: 0.486 (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: 1 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -604.956541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.956541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.157686 (E_RNA) where: Base-Base interactions energy: -443.797 where: short stacking energy: -169.473 Base-Backbone interact. energy: -0.001 local terms energy: -161.360183 where: bonds (distance) C4'-P energy: -24.145 bonds (distance) P-C4' energy: -32.900 flat angles C4'-P-C4' energy: -31.857 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -48.923 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -589.636387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.636387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.887225 (E_RNA) where: Base-Base interactions energy: -436.748 where: short stacking energy: -167.619 Base-Backbone interact. energy: -0.007 local terms energy: -153.132702 where: bonds (distance) C4'-P energy: -27.714 bonds (distance) P-C4' energy: -27.028 flat angles C4'-P-C4' energy: -28.063 flat angles P-C4'-P energy: -20.244 tors. eta vs tors. theta energy: -50.084 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: 7 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -589.199880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.199880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.435272 (E_RNA) where: Base-Base interactions energy: -433.502 where: short stacking energy: -160.232 Base-Backbone interact. energy: -0.001 local terms energy: -155.932707 where: bonds (distance) C4'-P energy: -24.614 bonds (distance) P-C4' energy: -28.710 flat angles C4'-P-C4' energy: -29.627 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -50.122 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: 5 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -589.602205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.602205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.003316 (E_RNA) where: Base-Base interactions energy: -431.980 where: short stacking energy: -167.651 Base-Backbone interact. energy: -0.005 local terms energy: -158.796741 where: bonds (distance) C4'-P energy: -26.195 bonds (distance) P-C4' energy: -26.891 flat angles C4'-P-C4' energy: -31.335 flat angles P-C4'-P energy: -24.352 tors. eta vs tors. theta energy: -50.024 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.778 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -580.087136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.087136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.374589 (E_RNA) where: Base-Base interactions energy: -426.254 where: short stacking energy: -163.875 Base-Backbone interact. energy: -0.001 local terms energy: -154.493961 where: bonds (distance) C4'-P energy: -25.000 bonds (distance) P-C4' energy: -29.457 flat angles C4'-P-C4' energy: -26.818 flat angles P-C4'-P energy: -25.294 tors. eta vs tors. theta energy: -47.926 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.375 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -581.063485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.063485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.412246 (E_RNA) where: Base-Base interactions energy: -429.420 where: short stacking energy: -166.746 Base-Backbone interact. energy: -0.074 local terms energy: -151.917916 where: bonds (distance) C4'-P energy: -23.492 bonds (distance) P-C4' energy: -20.987 flat angles C4'-P-C4' energy: -32.050 flat angles P-C4'-P energy: -25.315 tors. eta vs tors. theta energy: -50.074 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -578.011474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.011474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.368603 (E_RNA) where: Base-Base interactions energy: -426.868 where: short stacking energy: -162.333 Base-Backbone interact. energy: -0.003 local terms energy: -151.621874 where: bonds (distance) C4'-P energy: -23.081 bonds (distance) P-C4' energy: -23.555 flat angles C4'-P-C4' energy: -28.955 flat angles P-C4'-P energy: -24.376 tors. eta vs tors. theta energy: -51.655 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -568.239513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.239513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.033061 (E_RNA) where: Base-Base interactions energy: -423.608 where: short stacking energy: -164.895 Base-Backbone interact. energy: -0.003 local terms energy: -145.661154 where: bonds (distance) C4'-P energy: -23.762 bonds (distance) P-C4' energy: -23.203 flat angles C4'-P-C4' energy: -27.945 flat angles P-C4'-P energy: -20.666 tors. eta vs tors. theta energy: -50.085 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.239 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -546.427572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.427572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.634493 (E_RNA) where: Base-Base interactions energy: -410.755 where: short stacking energy: -152.809 Base-Backbone interact. energy: -0.079 local terms energy: -135.799970 where: bonds (distance) C4'-P energy: -16.691 bonds (distance) P-C4' energy: -24.456 flat angles C4'-P-C4' energy: -27.523 flat angles P-C4'-P energy: -18.419 tors. eta vs tors. theta energy: -48.711 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: 4 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -547.145351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.145351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.608675 (E_RNA) where: Base-Base interactions energy: -404.380 where: short stacking energy: -151.040 Base-Backbone interact. energy: -0.001 local terms energy: -143.227695 where: bonds (distance) C4'-P energy: -27.866 bonds (distance) P-C4' energy: -27.312 flat angles C4'-P-C4' energy: -20.730 flat angles P-C4'-P energy: -21.698 tors. eta vs tors. theta energy: -45.621 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: 1, replica: 1 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -610.837240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.837240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.910171 (E_RNA) where: Base-Base interactions energy: -448.582 where: short stacking energy: -173.034 Base-Backbone interact. energy: -0.000 local terms energy: -162.327789 where: bonds (distance) C4'-P energy: -25.658 bonds (distance) P-C4' energy: -28.979 flat angles C4'-P-C4' energy: -31.508 flat angles P-C4'-P energy: -24.603 tors. eta vs tors. theta energy: -51.580 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: 3 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -592.310026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.310026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.515333 (E_RNA) where: Base-Base interactions energy: -442.068 where: short stacking energy: -169.976 Base-Backbone interact. energy: -0.003 local terms energy: -150.444809 where: bonds (distance) C4'-P energy: -15.903 bonds (distance) P-C4' energy: -26.876 flat angles C4'-P-C4' energy: -32.292 flat angles P-C4'-P energy: -25.473 tors. eta vs tors. theta energy: -49.901 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -592.427860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.427860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.585017 (E_RNA) where: Base-Base interactions energy: -432.840 where: short stacking energy: -165.104 Base-Backbone interact. energy: -0.003 local terms energy: -159.861279 where: bonds (distance) C4'-P energy: -24.962 bonds (distance) P-C4' energy: -29.924 flat angles C4'-P-C4' energy: -31.021 flat angles P-C4'-P energy: -25.055 tors. eta vs tors. theta energy: -48.899 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -582.120945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.120945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.501246 (E_RNA) where: Base-Base interactions energy: -434.284 where: short stacking energy: -167.409 Base-Backbone interact. energy: -0.009 local terms energy: -148.208184 where: bonds (distance) C4'-P energy: -17.443 bonds (distance) P-C4' energy: -24.112 flat angles C4'-P-C4' energy: -33.707 flat angles P-C4'-P energy: -23.982 tors. eta vs tors. theta energy: -48.964 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: 5, replica: 8 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -591.294269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.294269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.636722 (E_RNA) where: Base-Base interactions energy: -430.092 where: short stacking energy: -168.965 Base-Backbone interact. energy: -0.631 local terms energy: -160.913580 where: bonds (distance) C4'-P energy: -28.371 bonds (distance) P-C4' energy: -30.241 flat angles C4'-P-C4' energy: -31.859 flat angles P-C4'-P energy: -20.086 tors. eta vs tors. theta energy: -50.356 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -570.791057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.791057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.064318 (E_RNA) where: Base-Base interactions energy: -417.796 where: short stacking energy: -158.504 Base-Backbone interact. energy: -0.042 local terms energy: -153.225997 where: bonds (distance) C4'-P energy: -25.142 bonds (distance) P-C4' energy: -29.867 flat angles C4'-P-C4' energy: -28.095 flat angles P-C4'-P energy: -22.636 tors. eta vs tors. theta energy: -47.486 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: 9 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -563.723787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.723787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.155756 (E_RNA) where: Base-Base interactions energy: -424.467 where: short stacking energy: -161.088 Base-Backbone interact. energy: -0.010 local terms energy: -139.995214 where: bonds (distance) C4'-P energy: -20.274 bonds (distance) P-C4' energy: -25.026 flat angles C4'-P-C4' energy: -28.444 flat angles P-C4'-P energy: -19.646 tors. eta vs tors. theta energy: -46.605 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.316 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -573.286345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.286345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.427406 (E_RNA) where: Base-Base interactions energy: -423.349 where: short stacking energy: -159.954 Base-Backbone interact. energy: -0.005 local terms energy: -150.073914 where: bonds (distance) C4'-P energy: -23.265 bonds (distance) P-C4' energy: -24.460 flat angles C4'-P-C4' energy: -34.049 flat angles P-C4'-P energy: -19.140 tors. eta vs tors. theta energy: -49.161 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: 4 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -542.153477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.153477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.318939 (E_RNA) where: Base-Base interactions energy: -401.848 where: short stacking energy: -153.129 Base-Backbone interact. energy: -0.090 local terms energy: -140.380337 where: bonds (distance) C4'-P energy: -27.079 bonds (distance) P-C4' energy: -18.866 flat angles C4'-P-C4' energy: -30.409 flat angles P-C4'-P energy: -17.164 tors. eta vs tors. theta energy: -46.862 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -545.395805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.395805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.917842 (E_RNA) where: Base-Base interactions energy: -404.127 where: short stacking energy: -159.054 Base-Backbone interact. energy: -0.018 local terms energy: -141.773175 where: bonds (distance) C4'-P energy: -22.760 bonds (distance) P-C4' energy: -19.760 flat angles C4'-P-C4' energy: -30.476 flat angles P-C4'-P energy: -16.475 tors. eta vs tors. theta energy: -52.303 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: 1, replica: 1 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -618.462405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.462405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.094074 (E_RNA) where: Base-Base interactions energy: -453.004 where: short stacking energy: -176.952 Base-Backbone interact. energy: -0.000 local terms energy: -166.089589 where: bonds (distance) C4'-P energy: -26.227 bonds (distance) P-C4' energy: -27.761 flat angles C4'-P-C4' energy: -33.820 flat angles P-C4'-P energy: -26.885 tors. eta vs tors. theta energy: -51.396 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -609.814407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.814407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.103547 (E_RNA) where: Base-Base interactions energy: -438.542 where: short stacking energy: -168.680 Base-Backbone interact. energy: -0.000 local terms energy: -171.561053 where: bonds (distance) C4'-P energy: -28.460 bonds (distance) P-C4' energy: -31.693 flat angles C4'-P-C4' energy: -31.151 flat angles P-C4'-P energy: -28.943 tors. eta vs tors. theta energy: -51.314 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -595.379280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.379280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.569435 (E_RNA) where: Base-Base interactions energy: -439.068 where: short stacking energy: -169.014 Base-Backbone interact. energy: -0.004 local terms energy: -156.497320 where: bonds (distance) C4'-P energy: -28.763 bonds (distance) P-C4' energy: -22.762 flat angles C4'-P-C4' energy: -30.947 flat angles P-C4'-P energy: -25.425 tors. eta vs tors. theta energy: -48.600 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: 8 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -591.488616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.488616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.788142 (E_RNA) where: Base-Base interactions energy: -438.611 where: short stacking energy: -170.666 Base-Backbone interact. energy: -0.001 local terms energy: -153.175971 where: bonds (distance) C4'-P energy: -26.778 bonds (distance) P-C4' energy: -30.297 flat angles C4'-P-C4' energy: -28.811 flat angles P-C4'-P energy: -16.358 tors. eta vs tors. theta energy: -50.933 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -589.120764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.120764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.426340 (E_RNA) where: Base-Base interactions energy: -435.075 where: short stacking energy: -171.319 Base-Backbone interact. energy: -0.000 local terms energy: -154.351408 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -31.123 flat angles C4'-P-C4' energy: -28.502 flat angles P-C4'-P energy: -24.673 tors. eta vs tors. theta energy: -47.583 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: 6, replica: 9 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -578.733790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.733790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.918362 (E_RNA) where: Base-Base interactions energy: -431.457 where: short stacking energy: -161.866 Base-Backbone interact. energy: -0.002 local terms energy: -147.769763 where: bonds (distance) C4'-P energy: -24.575 bonds (distance) P-C4' energy: -27.661 flat angles C4'-P-C4' energy: -27.514 flat angles P-C4'-P energy: -20.977 tors. eta vs tors. theta energy: -47.044 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -553.847834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.847834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.262627 (E_RNA) where: Base-Base interactions energy: -410.355 where: short stacking energy: -157.522 Base-Backbone interact. energy: -0.041 local terms energy: -144.357044 where: bonds (distance) C4'-P energy: -24.536 bonds (distance) P-C4' energy: -25.641 flat angles C4'-P-C4' energy: -33.222 flat angles P-C4'-P energy: -16.538 tors. eta vs tors. theta energy: -44.420 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.491 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -552.300325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.300325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.824501 (E_RNA) where: Base-Base interactions energy: -413.252 where: short stacking energy: -157.494 Base-Backbone interact. energy: 1.294 local terms energy: -142.898277 where: bonds (distance) C4'-P energy: -20.911 bonds (distance) P-C4' energy: -22.031 flat angles C4'-P-C4' energy: -28.619 flat angles P-C4'-P energy: -21.859 tors. eta vs tors. theta energy: -49.478 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.032 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -542.787219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.787219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.216161 (E_RNA) where: Base-Base interactions energy: -401.275 where: short stacking energy: -152.610 Base-Backbone interact. energy: -0.244 local terms energy: -141.697085 where: bonds (distance) C4'-P energy: -29.094 bonds (distance) P-C4' energy: -17.055 flat angles C4'-P-C4' energy: -26.341 flat angles P-C4'-P energy: -23.364 tors. eta vs tors. theta energy: -45.842 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: 10, replica: 2 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -563.696772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.696772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.052851 (E_RNA) where: Base-Base interactions energy: -415.330 where: short stacking energy: -158.266 Base-Backbone interact. energy: -0.004 local terms energy: -148.719310 where: bonds (distance) C4'-P energy: -25.090 bonds (distance) P-C4' energy: -25.740 flat angles C4'-P-C4' energy: -27.549 flat angles P-C4'-P energy: -19.015 tors. eta vs tors. theta energy: -51.326 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: 1, replica: 5 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -615.643535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.643535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.677847 (E_RNA) where: Base-Base interactions energy: -449.113 where: short stacking energy: -173.653 Base-Backbone interact. energy: -0.003 local terms energy: -166.562706 where: bonds (distance) C4'-P energy: -31.490 bonds (distance) P-C4' energy: -23.343 flat angles C4'-P-C4' energy: -34.738 flat angles P-C4'-P energy: -26.562 tors. eta vs tors. theta energy: -50.429 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: 460 Temperature: 0.950000 Total energy: -608.923268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.923268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.023403 (E_RNA) where: Base-Base interactions energy: -440.110 where: short stacking energy: -171.503 Base-Backbone interact. energy: -0.001 local terms energy: -168.913205 where: bonds (distance) C4'-P energy: -26.068 bonds (distance) P-C4' energy: -27.277 flat angles C4'-P-C4' energy: -35.867 flat angles P-C4'-P energy: -30.312 tors. eta vs tors. theta energy: -49.389 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -600.311709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.311709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.789198 (E_RNA) where: Base-Base interactions energy: -436.518 where: short stacking energy: -169.789 Base-Backbone interact. energy: -0.123 local terms energy: -164.148320 where: bonds (distance) C4'-P energy: -26.986 bonds (distance) P-C4' energy: -28.984 flat angles C4'-P-C4' energy: -34.082 flat angles P-C4'-P energy: -26.299 tors. eta vs tors. theta energy: -47.798 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: 4, replica: 3 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -590.380549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.380549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.168921 (E_RNA) where: Base-Base interactions energy: -431.144 where: short stacking energy: -167.255 Base-Backbone interact. energy: -0.011 local terms energy: -160.013422 where: bonds (distance) C4'-P energy: -26.970 bonds (distance) P-C4' energy: -27.366 flat angles C4'-P-C4' energy: -33.326 flat angles P-C4'-P energy: -20.846 tors. eta vs tors. theta energy: -51.504 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: 9 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -592.652365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.652365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.783047 (E_RNA) where: Base-Base interactions energy: -428.523 where: short stacking energy: -164.566 Base-Backbone interact. energy: -0.002 local terms energy: -164.258034 where: bonds (distance) C4'-P energy: -24.053 bonds (distance) P-C4' energy: -33.599 flat angles C4'-P-C4' energy: -32.242 flat angles P-C4'-P energy: -24.386 tors. eta vs tors. theta energy: -49.979 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -576.919227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.919227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.248102 (E_RNA) where: Base-Base interactions energy: -424.488 where: short stacking energy: -163.180 Base-Backbone interact. energy: -0.001 local terms energy: -152.759368 where: bonds (distance) C4'-P energy: -27.163 bonds (distance) P-C4' energy: -29.397 flat angles C4'-P-C4' energy: -28.914 flat angles P-C4'-P energy: -20.223 tors. eta vs tors. theta energy: -47.062 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: 7, replica: 10 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -573.970278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.970278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.250408 (E_RNA) where: Base-Base interactions energy: -431.391 where: short stacking energy: -161.167 Base-Backbone interact. energy: -0.001 local terms energy: -142.858225 where: bonds (distance) C4'-P energy: -21.715 bonds (distance) P-C4' energy: -24.050 flat angles C4'-P-C4' energy: -29.062 flat angles P-C4'-P energy: -19.566 tors. eta vs tors. theta energy: -48.465 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -544.688195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.688195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.935291 (E_RNA) where: Base-Base interactions energy: -409.622 where: short stacking energy: -150.595 Base-Backbone interact. energy: -0.286 local terms energy: -135.158199 where: bonds (distance) C4'-P energy: -21.913 bonds (distance) P-C4' energy: -16.763 flat angles C4'-P-C4' energy: -26.992 flat angles P-C4'-P energy: -24.225 tors. eta vs tors. theta energy: -45.265 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -559.519204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.519204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.908407 (E_RNA) where: Base-Base interactions energy: -416.668 where: short stacking energy: -159.960 Base-Backbone interact. energy: 1.481 local terms energy: -144.721738 where: bonds (distance) C4'-P energy: -22.608 bonds (distance) P-C4' energy: -23.382 flat angles C4'-P-C4' energy: -27.616 flat angles P-C4'-P energy: -20.636 tors. eta vs tors. theta energy: -50.480 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: 4 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -524.806158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.806158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.022989 (E_RNA) where: Base-Base interactions energy: -381.088 where: short stacking energy: -147.548 Base-Backbone interact. energy: 0.345 local terms energy: -145.279905 where: bonds (distance) C4'-P energy: -18.682 bonds (distance) P-C4' energy: -30.124 flat angles C4'-P-C4' energy: -25.966 flat angles P-C4'-P energy: -23.384 tors. eta vs tors. theta energy: -47.123 Dist. restrs. and SS energy: 1.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -609.672023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.672023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.902077 (E_RNA) where: Base-Base interactions energy: -441.236 where: short stacking energy: -170.786 Base-Backbone interact. energy: -0.004 local terms energy: -168.661208 where: bonds (distance) C4'-P energy: -29.772 bonds (distance) P-C4' energy: -31.260 flat angles C4'-P-C4' energy: -31.602 flat angles P-C4'-P energy: -24.276 tors. eta vs tors. theta energy: -51.751 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -612.486536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.486536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.815070 (E_RNA) where: Base-Base interactions energy: -439.043 where: short stacking energy: -170.799 Base-Backbone interact. energy: -0.003 local terms energy: -173.769290 where: bonds (distance) C4'-P energy: -30.291 bonds (distance) P-C4' energy: -32.649 flat angles C4'-P-C4' energy: -34.712 flat angles P-C4'-P energy: -24.879 tors. eta vs tors. theta energy: -51.239 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -600.957498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.957498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.268040 (E_RNA) where: Base-Base interactions energy: -443.348 where: short stacking energy: -170.007 Base-Backbone interact. energy: -0.006 local terms energy: -157.976197 where: bonds (distance) C4'-P energy: -25.899 bonds (distance) P-C4' energy: -18.576 flat angles C4'-P-C4' energy: -35.796 flat angles P-C4'-P energy: -27.829 tors. eta vs tors. theta energy: -49.877 Dist. restrs. and SS energy: 0.311 (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: 9 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -595.897089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.897089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.190965 (E_RNA) where: Base-Base interactions energy: -439.768 where: short stacking energy: -168.970 Base-Backbone interact. energy: -0.009 local terms energy: -156.957154 where: bonds (distance) C4'-P energy: -20.414 bonds (distance) P-C4' energy: -31.477 flat angles C4'-P-C4' energy: -33.320 flat angles P-C4'-P energy: -22.754 tors. eta vs tors. theta energy: -48.992 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.543 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -591.672741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.672741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.942255 (E_RNA) where: Base-Base interactions energy: -426.251 where: short stacking energy: -160.743 Base-Backbone interact. energy: -0.436 local terms energy: -166.005551 where: bonds (distance) C4'-P energy: -30.496 bonds (distance) P-C4' energy: -26.905 flat angles C4'-P-C4' energy: -32.657 flat angles P-C4'-P energy: -26.029 tors. eta vs tors. theta energy: -49.919 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.750 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -581.405712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.405712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.494083 (E_RNA) where: Base-Base interactions energy: -425.739 where: short stacking energy: -160.801 Base-Backbone interact. energy: -0.001 local terms energy: -155.754327 where: bonds (distance) C4'-P energy: -23.975 bonds (distance) P-C4' energy: -23.773 flat angles C4'-P-C4' energy: -33.093 flat angles P-C4'-P energy: -23.798 tors. eta vs tors. theta energy: -51.115 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -577.208120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.208120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.499986 (E_RNA) where: Base-Base interactions energy: -426.591 where: short stacking energy: -157.863 Base-Backbone interact. energy: -0.000 local terms energy: -150.908649 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -19.250 flat angles C4'-P-C4' energy: -31.667 flat angles P-C4'-P energy: -24.830 tors. eta vs tors. theta energy: -49.324 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -559.063337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.063337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.520661 (E_RNA) where: Base-Base interactions energy: -406.462 where: short stacking energy: -153.769 Base-Backbone interact. energy: -0.258 local terms energy: -152.801281 where: bonds (distance) C4'-P energy: -22.051 bonds (distance) P-C4' energy: -30.785 flat angles C4'-P-C4' energy: -32.673 flat angles P-C4'-P energy: -19.128 tors. eta vs tors. theta energy: -48.164 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: 6 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -543.365219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.365219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.615737 (E_RNA) where: Base-Base interactions energy: -399.160 where: short stacking energy: -150.488 Base-Backbone interact. energy: -0.595 local terms energy: -144.460387 where: bonds (distance) C4'-P energy: -23.648 bonds (distance) P-C4' energy: -29.609 flat angles C4'-P-C4' energy: -28.611 flat angles P-C4'-P energy: -12.035 tors. eta vs tors. theta energy: -50.558 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.600 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -544.497914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.497914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.857597 (E_RNA) where: Base-Base interactions energy: -396.026 where: short stacking energy: -150.907 Base-Backbone interact. energy: -0.158 local terms energy: -148.673054 where: bonds (distance) C4'-P energy: -28.097 bonds (distance) P-C4' energy: -22.208 flat angles C4'-P-C4' energy: -27.815 flat angles P-C4'-P energy: -20.743 tors. eta vs tors. theta energy: -49.810 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -607.749861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.749861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.878380 (E_RNA) where: Base-Base interactions energy: -443.133 where: short stacking energy: -169.239 Base-Backbone interact. energy: -0.005 local terms energy: -164.739811 where: bonds (distance) C4'-P energy: -28.040 bonds (distance) P-C4' energy: -31.296 flat angles C4'-P-C4' energy: -34.343 flat angles P-C4'-P energy: -22.697 tors. eta vs tors. theta energy: -48.364 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: 8 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -614.446295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.446295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.701293 (E_RNA) where: Base-Base interactions energy: -444.743 where: short stacking energy: -175.087 Base-Backbone interact. energy: -0.002 local terms energy: -169.956307 where: bonds (distance) C4'-P energy: -28.578 bonds (distance) P-C4' energy: -30.902 flat angles C4'-P-C4' energy: -33.954 flat angles P-C4'-P energy: -26.516 tors. eta vs tors. theta energy: -50.007 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -603.539459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.539459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.674609 (E_RNA) where: Base-Base interactions energy: -439.586 where: short stacking energy: -176.258 Base-Backbone interact. energy: -0.003 local terms energy: -164.085769 where: bonds (distance) C4'-P energy: -29.823 bonds (distance) P-C4' energy: -31.780 flat angles C4'-P-C4' energy: -29.371 flat angles P-C4'-P energy: -22.520 tors. eta vs tors. theta energy: -50.591 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -596.109712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.109712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.218063 (E_RNA) where: Base-Base interactions energy: -437.614 where: short stacking energy: -169.789 Base-Backbone interact. energy: -0.005 local terms energy: -159.217024 where: bonds (distance) C4'-P energy: -22.993 bonds (distance) P-C4' energy: -24.410 flat angles C4'-P-C4' energy: -35.182 flat angles P-C4'-P energy: -25.967 tors. eta vs tors. theta energy: -50.665 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.618 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -587.321359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.321359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.646567 (E_RNA) where: Base-Base interactions energy: -428.584 where: short stacking energy: -166.306 Base-Backbone interact. energy: -0.005 local terms energy: -159.278406 where: bonds (distance) C4'-P energy: -26.163 bonds (distance) P-C4' energy: -32.140 flat angles C4'-P-C4' energy: -30.940 flat angles P-C4'-P energy: -19.619 tors. eta vs tors. theta energy: -50.417 Dist. restrs. and SS energy: 0.325 (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: 3 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -573.415984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.415984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.833559 (E_RNA) where: Base-Base interactions energy: -416.659 where: short stacking energy: -160.140 Base-Backbone interact. energy: -0.001 local terms energy: -157.172853 where: bonds (distance) C4'-P energy: -26.602 bonds (distance) P-C4' energy: -28.735 flat angles C4'-P-C4' energy: -33.303 flat angles P-C4'-P energy: -22.820 tors. eta vs tors. theta energy: -45.712 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: 2 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -560.662125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.662125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.115836 (E_RNA) where: Base-Base interactions energy: -416.978 where: short stacking energy: -157.825 Base-Backbone interact. energy: -0.002 local terms energy: -144.134895 where: bonds (distance) C4'-P energy: -22.626 bonds (distance) P-C4' energy: -23.115 flat angles C4'-P-C4' energy: -30.600 flat angles P-C4'-P energy: -17.747 tors. eta vs tors. theta energy: -50.047 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -564.725010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.725010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.145772 (E_RNA) where: Base-Base interactions energy: -414.684 where: short stacking energy: -163.946 Base-Backbone interact. energy: -0.001 local terms energy: -150.460705 where: bonds (distance) C4'-P energy: -25.232 bonds (distance) P-C4' energy: -22.584 flat angles C4'-P-C4' energy: -30.567 flat angles P-C4'-P energy: -21.888 tors. eta vs tors. theta energy: -50.191 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -559.149194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.149194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.680005 (E_RNA) where: Base-Base interactions energy: -406.660 where: short stacking energy: -149.988 Base-Backbone interact. energy: -0.165 local terms energy: -152.855030 where: bonds (distance) C4'-P energy: -24.760 bonds (distance) P-C4' energy: -32.280 flat angles C4'-P-C4' energy: -28.048 flat angles P-C4'-P energy: -16.673 tors. eta vs tors. theta energy: -51.094 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: 10, replica: 6 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -551.406298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.406298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.662122 (E_RNA) where: Base-Base interactions energy: -415.629 where: short stacking energy: -161.376 Base-Backbone interact. energy: -0.004 local terms energy: -136.159781 where: bonds (distance) C4'-P energy: -27.180 bonds (distance) P-C4' energy: -18.000 flat angles C4'-P-C4' energy: -24.922 flat angles P-C4'-P energy: -18.181 tors. eta vs tors. theta energy: -47.877 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -618.133864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.133864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.196373 (E_RNA) where: Base-Base interactions energy: -451.005 where: short stacking energy: -169.009 Base-Backbone interact. energy: -0.001 local terms energy: -167.190110 where: bonds (distance) C4'-P energy: -34.138 bonds (distance) P-C4' energy: -30.292 flat angles C4'-P-C4' energy: -29.419 flat angles P-C4'-P energy: -20.618 tors. eta vs tors. theta energy: -52.723 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -603.152708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.152708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.377474 (E_RNA) where: Base-Base interactions energy: -446.464 where: short stacking energy: -175.808 Base-Backbone interact. energy: -0.001 local terms energy: -157.258206 where: bonds (distance) C4'-P energy: -23.965 bonds (distance) P-C4' energy: -25.413 flat angles C4'-P-C4' energy: -32.042 flat angles P-C4'-P energy: -24.537 tors. eta vs tors. theta energy: -51.300 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.345 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -600.003402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.003402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.305721 (E_RNA) where: Base-Base interactions energy: -437.681 where: short stacking energy: -168.181 Base-Backbone interact. energy: -0.001 local terms energy: -162.623690 where: bonds (distance) C4'-P energy: -24.875 bonds (distance) P-C4' energy: -31.050 flat angles C4'-P-C4' energy: -32.102 flat angles P-C4'-P energy: -25.128 tors. eta vs tors. theta energy: -49.470 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -590.830321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.830321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.182933 (E_RNA) where: Base-Base interactions energy: -433.504 where: short stacking energy: -168.282 Base-Backbone interact. energy: -0.005 local terms energy: -157.673476 where: bonds (distance) C4'-P energy: -25.009 bonds (distance) P-C4' energy: -24.422 flat angles C4'-P-C4' energy: -32.752 flat angles P-C4'-P energy: -24.924 tors. eta vs tors. theta energy: -50.568 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -586.673052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.673052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.016934 (E_RNA) where: Base-Base interactions energy: -436.395 where: short stacking energy: -169.760 Base-Backbone interact. energy: -0.001 local terms energy: -152.571361 where: bonds (distance) C4'-P energy: -22.063 bonds (distance) P-C4' energy: -30.085 flat angles C4'-P-C4' energy: -30.445 flat angles P-C4'-P energy: -20.117 tors. eta vs tors. theta energy: -49.861 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.950 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -584.660239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.660239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.367520 (E_RNA) where: Base-Base interactions energy: -424.839 where: short stacking energy: -164.847 Base-Backbone interact. energy: -0.001 local terms energy: -160.528039 where: bonds (distance) C4'-P energy: -29.915 bonds (distance) P-C4' energy: -29.511 flat angles C4'-P-C4' energy: -31.739 flat angles P-C4'-P energy: -20.005 tors. eta vs tors. theta energy: -49.358 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -572.915488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.915488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.021095 (E_RNA) where: Base-Base interactions energy: -423.805 where: short stacking energy: -161.668 Base-Backbone interact. energy: -0.043 local terms energy: -150.615718 where: bonds (distance) C4'-P energy: -23.688 bonds (distance) P-C4' energy: -23.702 flat angles C4'-P-C4' energy: -27.181 flat angles P-C4'-P energy: -26.537 tors. eta vs tors. theta energy: -49.507 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.443 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -574.619340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.619340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.802820 (E_RNA) where: Base-Base interactions energy: -425.017 where: short stacking energy: -161.789 Base-Backbone interact. energy: -0.043 local terms energy: -149.742281 where: bonds (distance) C4'-P energy: -24.643 bonds (distance) P-C4' energy: -24.450 flat angles C4'-P-C4' energy: -27.233 flat angles P-C4'-P energy: -24.721 tors. eta vs tors. theta energy: -48.695 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: 9, replica: 7 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -555.846117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.846117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.101218 (E_RNA) where: Base-Base interactions energy: -423.119 where: short stacking energy: -162.005 Base-Backbone interact. energy: -0.001 local terms energy: -132.981683 where: bonds (distance) C4'-P energy: -18.878 bonds (distance) P-C4' energy: -21.328 flat angles C4'-P-C4' energy: -25.168 flat angles P-C4'-P energy: -20.393 tors. eta vs tors. theta energy: -47.214 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -558.711370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.711370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.285657 (E_RNA) where: Base-Base interactions energy: -416.334 where: short stacking energy: -158.243 Base-Backbone interact. energy: -0.001 local terms energy: -142.951161 where: bonds (distance) C4'-P energy: -17.504 bonds (distance) P-C4' energy: -26.523 flat angles C4'-P-C4' energy: -31.350 flat angles P-C4'-P energy: -21.760 tors. eta vs tors. theta energy: -45.815 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: 5 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -600.173811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.173811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.641383 (E_RNA) where: Base-Base interactions energy: -443.308 where: short stacking energy: -175.068 Base-Backbone interact. energy: -0.002 local terms energy: -157.331373 where: bonds (distance) C4'-P energy: -25.766 bonds (distance) P-C4' energy: -27.122 flat angles C4'-P-C4' energy: -31.683 flat angles P-C4'-P energy: -23.350 tors. eta vs tors. theta energy: -49.410 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -602.944324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.944324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.003014 (E_RNA) where: Base-Base interactions energy: -441.457 where: short stacking energy: -169.736 Base-Backbone interact. energy: -0.239 local terms energy: -161.609617 where: bonds (distance) C4'-P energy: -26.710 bonds (distance) P-C4' energy: -28.907 flat angles C4'-P-C4' energy: -31.245 flat angles P-C4'-P energy: -24.291 tors. eta vs tors. theta energy: -50.456 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.302 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -599.222708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.222708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.230654 (E_RNA) where: Base-Base interactions energy: -436.099 where: short stacking energy: -165.423 Base-Backbone interact. energy: -0.002 local terms energy: -163.712811 where: bonds (distance) C4'-P energy: -26.495 bonds (distance) P-C4' energy: -31.308 flat angles C4'-P-C4' energy: -31.727 flat angles P-C4'-P energy: -23.979 tors. eta vs tors. theta energy: -50.204 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.583 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -596.157025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.157025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.377651 (E_RNA) where: Base-Base interactions energy: -429.893 where: short stacking energy: -169.619 Base-Backbone interact. energy: -0.279 local terms energy: -166.205235 where: bonds (distance) C4'-P energy: -29.026 bonds (distance) P-C4' energy: -29.787 flat angles C4'-P-C4' energy: -34.376 flat angles P-C4'-P energy: -23.435 tors. eta vs tors. theta energy: -49.580 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -593.672672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.672672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.086775 (E_RNA) where: Base-Base interactions energy: -425.361 where: short stacking energy: -168.565 Base-Backbone interact. energy: -0.001 local terms energy: -168.724691 where: bonds (distance) C4'-P energy: -27.557 bonds (distance) P-C4' energy: -30.228 flat angles C4'-P-C4' energy: -35.082 flat angles P-C4'-P energy: -24.853 tors. eta vs tors. theta energy: -51.005 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -583.280942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.280942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.639940 (E_RNA) where: Base-Base interactions energy: -426.844 where: short stacking energy: -163.952 Base-Backbone interact. energy: -0.001 local terms energy: -156.968887 where: bonds (distance) C4'-P energy: -29.860 bonds (distance) P-C4' energy: -20.332 flat angles C4'-P-C4' energy: -30.955 flat angles P-C4'-P energy: -24.615 tors. eta vs tors. theta energy: -51.207 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -581.446353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.446353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.853764 (E_RNA) where: Base-Base interactions energy: -424.040 where: short stacking energy: -164.128 Base-Backbone interact. energy: -0.020 local terms energy: -157.794535 where: bonds (distance) C4'-P energy: -28.208 bonds (distance) P-C4' energy: -28.392 flat angles C4'-P-C4' energy: -30.700 flat angles P-C4'-P energy: -19.050 tors. eta vs tors. theta energy: -51.444 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: 3 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -578.225520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.225520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.473291 (E_RNA) where: Base-Base interactions energy: -422.218 where: short stacking energy: -160.981 Base-Backbone interact. energy: -0.003 local terms energy: -156.731139 where: bonds (distance) C4'-P energy: -25.846 bonds (distance) P-C4' energy: -29.195 flat angles C4'-P-C4' energy: -32.810 flat angles P-C4'-P energy: -18.278 tors. eta vs tors. theta energy: -50.603 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.479 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -555.456351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.456351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.518191 (E_RNA) where: Base-Base interactions energy: -422.538 where: short stacking energy: -161.159 Base-Backbone interact. energy: 1.490 local terms energy: -134.469853 where: bonds (distance) C4'-P energy: -18.551 bonds (distance) P-C4' energy: -22.555 flat angles C4'-P-C4' energy: -29.088 flat angles P-C4'-P energy: -17.096 tors. eta vs tors. theta energy: -47.180 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: 10, replica: 7 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -545.757753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.757753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.212834 (E_RNA) where: Base-Base interactions energy: -406.132 where: short stacking energy: -151.108 Base-Backbone interact. energy: 0.075 local terms energy: -140.155522 where: bonds (distance) C4'-P energy: -28.011 bonds (distance) P-C4' energy: -20.954 flat angles C4'-P-C4' energy: -27.920 flat angles P-C4'-P energy: -18.443 tors. eta vs tors. theta energy: -44.828 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: 1, replica: 5 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -602.926037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.926037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.166897 (E_RNA) where: Base-Base interactions energy: -442.620 where: short stacking energy: -171.605 Base-Backbone interact. energy: -0.235 local terms energy: -160.312218 where: bonds (distance) C4'-P energy: -23.102 bonds (distance) P-C4' energy: -30.518 flat angles C4'-P-C4' energy: -30.451 flat angles P-C4'-P energy: -26.071 tors. eta vs tors. theta energy: -50.170 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -601.282755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.282755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.388681 (E_RNA) where: Base-Base interactions energy: -447.038 where: short stacking energy: -172.014 Base-Backbone interact. energy: -0.322 local terms energy: -154.966132 where: bonds (distance) C4'-P energy: -25.208 bonds (distance) P-C4' energy: -24.468 flat angles C4'-P-C4' energy: -31.086 flat angles P-C4'-P energy: -23.278 tors. eta vs tors. theta energy: -50.927 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.937 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -592.879907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.879907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.132660 (E_RNA) where: Base-Base interactions energy: -441.499 where: short stacking energy: -172.038 Base-Backbone interact. energy: -0.014 local terms energy: -151.719874 where: bonds (distance) C4'-P energy: -21.758 bonds (distance) P-C4' energy: -23.593 flat angles C4'-P-C4' energy: -31.022 flat angles P-C4'-P energy: -24.285 tors. eta vs tors. theta energy: -51.062 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -589.720322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.720322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.086789 (E_RNA) where: Base-Base interactions energy: -430.822 where: short stacking energy: -168.321 Base-Backbone interact. energy: -0.041 local terms energy: -159.223976 where: bonds (distance) C4'-P energy: -23.868 bonds (distance) P-C4' energy: -29.866 flat angles C4'-P-C4' energy: -29.375 flat angles P-C4'-P energy: -24.130 tors. eta vs tors. theta energy: -51.985 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -581.335304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.335304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.124625 (E_RNA) where: Base-Base interactions energy: -417.990 where: short stacking energy: -158.451 Base-Backbone interact. energy: -0.157 local terms energy: -163.977666 where: bonds (distance) C4'-P energy: -28.566 bonds (distance) P-C4' energy: -29.012 flat angles C4'-P-C4' energy: -32.964 flat angles P-C4'-P energy: -22.388 tors. eta vs tors. theta energy: -51.047 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -573.599140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.599140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.842961 (E_RNA) where: Base-Base interactions energy: -425.067 where: short stacking energy: -162.488 Base-Backbone interact. energy: -0.001 local terms energy: -148.774621 where: bonds (distance) C4'-P energy: -19.917 bonds (distance) P-C4' energy: -26.144 flat angles C4'-P-C4' energy: -29.941 flat angles P-C4'-P energy: -24.731 tors. eta vs tors. theta energy: -48.041 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: 9 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -569.961923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.961923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.076752 (E_RNA) where: Base-Base interactions energy: -412.990 where: short stacking energy: -157.354 Base-Backbone interact. energy: -0.619 local terms energy: -156.468024 where: bonds (distance) C4'-P energy: -25.402 bonds (distance) P-C4' energy: -25.509 flat angles C4'-P-C4' energy: -29.001 flat angles P-C4'-P energy: -25.195 tors. eta vs tors. theta energy: -51.361 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -547.075470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.075470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.504714 (E_RNA) where: Base-Base interactions energy: -408.659 where: short stacking energy: -153.380 Base-Backbone interact. energy: -0.043 local terms energy: -138.801886 where: bonds (distance) C4'-P energy: -23.969 bonds (distance) P-C4' energy: -25.363 flat angles C4'-P-C4' energy: -28.551 flat angles P-C4'-P energy: -17.632 tors. eta vs tors. theta energy: -43.287 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: 3 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -556.481158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.481158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.668766 (E_RNA) where: Base-Base interactions energy: -418.710 where: short stacking energy: -163.516 Base-Backbone interact. energy: -0.122 local terms energy: -144.807891 where: bonds (distance) C4'-P energy: -18.499 bonds (distance) P-C4' energy: -22.501 flat angles C4'-P-C4' energy: -31.842 flat angles P-C4'-P energy: -22.717 tors. eta vs tors. theta energy: -49.249 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.971 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -575.128335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.128335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.303065 (E_RNA) where: Base-Base interactions energy: -424.025 where: short stacking energy: -162.452 Base-Backbone interact. energy: -0.122 local terms energy: -151.156340 where: bonds (distance) C4'-P energy: -27.803 bonds (distance) P-C4' energy: -24.485 flat angles C4'-P-C4' energy: -30.488 flat angles P-C4'-P energy: -17.410 tors. eta vs tors. theta energy: -50.971 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: 1, replica: 1 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -606.836944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.836944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.049556 (E_RNA) where: Base-Base interactions energy: -440.406 where: short stacking energy: -172.764 Base-Backbone interact. energy: -0.001 local terms energy: -166.642769 where: bonds (distance) C4'-P energy: -28.747 bonds (distance) P-C4' energy: -21.704 flat angles C4'-P-C4' energy: -36.320 flat angles P-C4'-P energy: -27.167 tors. eta vs tors. theta energy: -52.704 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -602.583549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.583549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.736328 (E_RNA) where: Base-Base interactions energy: -450.220 where: short stacking energy: -172.451 Base-Backbone interact. energy: -0.000 local terms energy: -152.516059 where: bonds (distance) C4'-P energy: -23.238 bonds (distance) P-C4' energy: -23.213 flat angles C4'-P-C4' energy: -31.585 flat angles P-C4'-P energy: -25.801 tors. eta vs tors. theta energy: -48.679 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -604.688930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.688930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.790459 (E_RNA) where: Base-Base interactions energy: -436.692 where: short stacking energy: -172.160 Base-Backbone interact. energy: -0.001 local terms energy: -168.098346 where: bonds (distance) C4'-P energy: -29.846 bonds (distance) P-C4' energy: -30.393 flat angles C4'-P-C4' energy: -30.246 flat angles P-C4'-P energy: -25.745 tors. eta vs tors. theta energy: -51.868 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -593.201454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.201454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.539405 (E_RNA) where: Base-Base interactions energy: -431.157 where: short stacking energy: -166.360 Base-Backbone interact. energy: -0.122 local terms energy: -162.260168 where: bonds (distance) C4'-P energy: -23.548 bonds (distance) P-C4' energy: -32.431 flat angles C4'-P-C4' energy: -33.019 flat angles P-C4'-P energy: -23.067 tors. eta vs tors. theta energy: -50.196 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: 466 Temperature: 1.100000 Total energy: -571.692432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.692432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.864843 (E_RNA) where: Base-Base interactions energy: -425.581 where: short stacking energy: -162.155 Base-Backbone interact. energy: -0.014 local terms energy: -146.269712 where: bonds (distance) C4'-P energy: -28.069 bonds (distance) P-C4' energy: -22.105 flat angles C4'-P-C4' energy: -28.321 flat angles P-C4'-P energy: -18.877 tors. eta vs tors. theta energy: -48.898 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -582.218861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.218861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.556938 (E_RNA) where: Base-Base interactions energy: -429.018 where: short stacking energy: -170.359 Base-Backbone interact. energy: -0.001 local terms energy: -153.538669 where: bonds (distance) C4'-P energy: -22.161 bonds (distance) P-C4' energy: -24.397 flat angles C4'-P-C4' energy: -32.376 flat angles P-C4'-P energy: -26.037 tors. eta vs tors. theta energy: -48.567 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: 466 Temperature: 1.200000 Total energy: -567.622845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.622845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.845161 (E_RNA) where: Base-Base interactions energy: -414.601 where: short stacking energy: -158.174 Base-Backbone interact. energy: -0.007 local terms energy: -153.236686 where: bonds (distance) C4'-P energy: -26.133 bonds (distance) P-C4' energy: -25.980 flat angles C4'-P-C4' energy: -29.566 flat angles P-C4'-P energy: -19.096 tors. eta vs tors. theta energy: -52.462 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -554.085106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.085106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.182557 (E_RNA) where: Base-Base interactions energy: -412.382 where: short stacking energy: -157.226 Base-Backbone interact. energy: -0.012 local terms energy: -141.789030 where: bonds (distance) C4'-P energy: -19.100 bonds (distance) P-C4' energy: -27.867 flat angles C4'-P-C4' energy: -26.370 flat angles P-C4'-P energy: -23.172 tors. eta vs tors. theta energy: -45.280 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: 9, replica: 3 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -556.554100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.554100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.727335 (E_RNA) where: Base-Base interactions energy: -411.316 where: short stacking energy: -158.861 Base-Backbone interact. energy: -0.281 local terms energy: -146.494098 where: bonds (distance) C4'-P energy: -19.776 bonds (distance) P-C4' energy: -25.567 flat angles C4'-P-C4' energy: -32.130 flat angles P-C4'-P energy: -19.885 tors. eta vs tors. theta energy: -49.136 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.364 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -559.108390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.108390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.546755 (E_RNA) where: Base-Base interactions energy: -413.473 where: short stacking energy: -161.336 Base-Backbone interact. energy: -0.005 local terms energy: -146.069133 where: bonds (distance) C4'-P energy: -20.434 bonds (distance) P-C4' energy: -21.872 flat angles C4'-P-C4' energy: -29.624 flat angles P-C4'-P energy: -22.821 tors. eta vs tors. theta energy: -51.318 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: 1 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -614.687163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.687163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.737180 (E_RNA) where: Base-Base interactions energy: -447.371 where: short stacking energy: -176.977 Base-Backbone interact. energy: -0.001 local terms energy: -167.762109 where: bonds (distance) C4'-P energy: -28.320 bonds (distance) P-C4' energy: -29.822 flat angles C4'-P-C4' energy: -32.893 flat angles P-C4'-P energy: -27.755 tors. eta vs tors. theta energy: -48.972 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.397 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -606.097073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.097073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.275661 (E_RNA) where: Base-Base interactions energy: -438.657 where: short stacking energy: -173.609 Base-Backbone interact. energy: -0.080 local terms energy: -167.538745 where: bonds (distance) C4'-P energy: -27.295 bonds (distance) P-C4' energy: -28.948 flat angles C4'-P-C4' energy: -34.925 flat angles P-C4'-P energy: -24.924 tors. eta vs tors. theta energy: -51.447 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: 467 Temperature: 1.000000 Total energy: -588.841375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.841375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.947097 (E_RNA) where: Base-Base interactions energy: -436.472 where: short stacking energy: -160.805 Base-Backbone interact. energy: -0.002 local terms energy: -152.473791 where: bonds (distance) C4'-P energy: -23.166 bonds (distance) P-C4' energy: -24.606 flat angles C4'-P-C4' energy: -31.844 flat angles P-C4'-P energy: -24.825 tors. eta vs tors. theta energy: -48.032 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -571.239845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.239845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.817106 (E_RNA) where: Base-Base interactions energy: -435.502 where: short stacking energy: -170.746 Base-Backbone interact. energy: -0.006 local terms energy: -137.033037 where: bonds (distance) C4'-P energy: -22.985 bonds (distance) P-C4' energy: -20.122 flat angles C4'-P-C4' energy: -25.584 flat angles P-C4'-P energy: -19.763 tors. eta vs tors. theta energy: -48.579 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.723 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -575.141339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.141339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.517235 (E_RNA) where: Base-Base interactions energy: -423.730 where: short stacking energy: -165.812 Base-Backbone interact. energy: -0.125 local terms energy: -151.661907 where: bonds (distance) C4'-P energy: -28.925 bonds (distance) P-C4' energy: -28.161 flat angles C4'-P-C4' energy: -27.152 flat angles P-C4'-P energy: -17.656 tors. eta vs tors. theta energy: -49.768 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -580.176812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.176812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.341549 (E_RNA) where: Base-Base interactions energy: -432.010 where: short stacking energy: -165.270 Base-Backbone interact. energy: -0.002 local terms energy: -148.329490 where: bonds (distance) C4'-P energy: -26.284 bonds (distance) P-C4' energy: -24.480 flat angles C4'-P-C4' energy: -29.135 flat angles P-C4'-P energy: -17.469 tors. eta vs tors. theta energy: -50.961 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: 8 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -573.992478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.992478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.131057 (E_RNA) where: Base-Base interactions energy: -426.347 where: short stacking energy: -166.030 Base-Backbone interact. energy: -0.042 local terms energy: -147.742616 where: bonds (distance) C4'-P energy: -25.539 bonds (distance) P-C4' energy: -20.797 flat angles C4'-P-C4' energy: -30.143 flat angles P-C4'-P energy: -21.989 tors. eta vs tors. theta energy: -49.274 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -558.582468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.582468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.140731 (E_RNA) where: Base-Base interactions energy: -414.174 where: short stacking energy: -157.086 Base-Backbone interact. energy: -0.002 local terms energy: -144.964770 where: bonds (distance) C4'-P energy: -22.753 bonds (distance) P-C4' energy: -22.129 flat angles C4'-P-C4' energy: -26.691 flat angles P-C4'-P energy: -22.507 tors. eta vs tors. theta energy: -50.886 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -546.380942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.380942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.500993 (E_RNA) where: Base-Base interactions energy: -413.443 where: short stacking energy: -151.168 Base-Backbone interact. energy: -0.094 local terms energy: -132.963807 where: bonds (distance) C4'-P energy: -18.871 bonds (distance) P-C4' energy: -23.147 flat angles C4'-P-C4' energy: -26.007 flat angles P-C4'-P energy: -16.406 tors. eta vs tors. theta energy: -48.534 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -555.305303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.305303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.800599 (E_RNA) where: Base-Base interactions energy: -416.797 where: short stacking energy: -161.291 Base-Backbone interact. energy: -0.001 local terms energy: -139.001853 where: bonds (distance) C4'-P energy: -22.100 bonds (distance) P-C4' energy: -25.468 flat angles C4'-P-C4' energy: -25.807 flat angles P-C4'-P energy: -16.882 tors. eta vs tors. theta energy: -48.746 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -618.487545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.487545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.673243 (E_RNA) where: Base-Base interactions energy: -450.112 where: short stacking energy: -174.797 Base-Backbone interact. energy: -0.001 local terms energy: -168.617915 where: bonds (distance) C4'-P energy: -28.872 bonds (distance) P-C4' energy: -28.846 flat angles C4'-P-C4' energy: -32.959 flat angles P-C4'-P energy: -27.110 tors. eta vs tors. theta energy: -50.831 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -606.307650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.307650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.325935 (E_RNA) where: Base-Base interactions energy: -445.482 where: short stacking energy: -170.994 Base-Backbone interact. energy: -0.002 local terms energy: -160.841269 where: bonds (distance) C4'-P energy: -24.957 bonds (distance) P-C4' energy: -29.187 flat angles C4'-P-C4' energy: -30.954 flat angles P-C4'-P energy: -27.027 tors. eta vs tors. theta energy: -48.716 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -591.882634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.882634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.022727 (E_RNA) where: Base-Base interactions energy: -436.398 where: short stacking energy: -163.361 Base-Backbone interact. energy: -0.001 local terms energy: -155.623861 where: bonds (distance) C4'-P energy: -22.415 bonds (distance) P-C4' energy: -30.628 flat angles C4'-P-C4' energy: -29.461 flat angles P-C4'-P energy: -24.328 tors. eta vs tors. theta energy: -48.792 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: 468 Temperature: 1.050000 Total energy: -574.158055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.158055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.286238 (E_RNA) where: Base-Base interactions energy: -431.133 where: short stacking energy: -167.120 Base-Backbone interact. energy: -0.015 local terms energy: -143.138126 where: bonds (distance) C4'-P energy: -21.696 bonds (distance) P-C4' energy: -22.181 flat angles C4'-P-C4' energy: -29.396 flat angles P-C4'-P energy: -19.991 tors. eta vs tors. theta energy: -49.873 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -578.342733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.342733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.399852 (E_RNA) where: Base-Base interactions energy: -424.941 where: short stacking energy: -165.881 Base-Backbone interact. energy: -0.001 local terms energy: -153.458320 where: bonds (distance) C4'-P energy: -25.896 bonds (distance) P-C4' energy: -29.191 flat angles C4'-P-C4' energy: -25.610 flat angles P-C4'-P energy: -21.856 tors. eta vs tors. theta energy: -50.905 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -574.630651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.630651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.932985 (E_RNA) where: Base-Base interactions energy: -428.092 where: short stacking energy: -161.724 Base-Backbone interact. energy: -0.042 local terms energy: -146.798737 where: bonds (distance) C4'-P energy: -15.761 bonds (distance) P-C4' energy: -26.591 flat angles C4'-P-C4' energy: -31.823 flat angles P-C4'-P energy: -24.916 tors. eta vs tors. theta energy: -47.708 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -575.835265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.835265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.087844 (E_RNA) where: Base-Base interactions energy: -424.429 where: short stacking energy: -163.297 Base-Backbone interact. energy: -0.042 local terms energy: -151.617029 where: bonds (distance) C4'-P energy: -26.421 bonds (distance) P-C4' energy: -27.101 flat angles C4'-P-C4' energy: -27.877 flat angles P-C4'-P energy: -20.183 tors. eta vs tors. theta energy: -50.036 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -542.588301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.588301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.802570 (E_RNA) where: Base-Base interactions energy: -405.743 where: short stacking energy: -150.289 Base-Backbone interact. energy: -0.007 local terms energy: -137.052695 where: bonds (distance) C4'-P energy: -12.414 bonds (distance) P-C4' energy: -24.247 flat angles C4'-P-C4' energy: -32.481 flat angles P-C4'-P energy: -21.299 tors. eta vs tors. theta energy: -46.612 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -548.292609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.292609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.639668 (E_RNA) where: Base-Base interactions energy: -407.752 where: short stacking energy: -154.256 Base-Backbone interact. energy: -0.241 local terms energy: -140.646863 where: bonds (distance) C4'-P energy: -25.443 bonds (distance) P-C4' energy: -20.621 flat angles C4'-P-C4' energy: -26.156 flat angles P-C4'-P energy: -21.663 tors. eta vs tors. theta energy: -46.764 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -529.252763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.252763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.682247 (E_RNA) where: Base-Base interactions energy: -390.993 where: short stacking energy: -144.605 Base-Backbone interact. energy: -0.032 local terms energy: -138.657999 where: bonds (distance) C4'-P energy: -28.448 bonds (distance) P-C4' energy: -28.331 flat angles C4'-P-C4' energy: -22.204 flat angles P-C4'-P energy: -13.602 tors. eta vs tors. theta energy: -46.073 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: 1 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -610.776236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.776236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.857493 (E_RNA) where: Base-Base interactions energy: -444.746 where: short stacking energy: -168.643 Base-Backbone interact. energy: 0.133 local terms energy: -166.243773 where: bonds (distance) C4'-P energy: -28.010 bonds (distance) P-C4' energy: -28.560 flat angles C4'-P-C4' energy: -31.494 flat angles P-C4'-P energy: -26.903 tors. eta vs tors. theta energy: -51.277 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -601.815897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.815897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.953776 (E_RNA) where: Base-Base interactions energy: -440.089 where: short stacking energy: -168.400 Base-Backbone interact. energy: -0.004 local terms energy: -161.860965 where: bonds (distance) C4'-P energy: -27.505 bonds (distance) P-C4' energy: -27.849 flat angles C4'-P-C4' energy: -32.315 flat angles P-C4'-P energy: -22.386 tors. eta vs tors. theta energy: -51.806 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -596.887281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.887281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.027204 (E_RNA) where: Base-Base interactions energy: -435.909 where: short stacking energy: -163.590 Base-Backbone interact. energy: -1.149 local terms energy: -159.969711 where: bonds (distance) C4'-P energy: -28.243 bonds (distance) P-C4' energy: -21.768 flat angles C4'-P-C4' energy: -34.110 flat angles P-C4'-P energy: -26.162 tors. eta vs tors. theta energy: -49.687 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: 9 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -593.678655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.678655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.793490 (E_RNA) where: Base-Base interactions energy: -427.279 where: short stacking energy: -165.778 Base-Backbone interact. energy: -0.002 local terms energy: -166.512479 where: bonds (distance) C4'-P energy: -28.648 bonds (distance) P-C4' energy: -31.111 flat angles C4'-P-C4' energy: -30.913 flat angles P-C4'-P energy: -26.438 tors. eta vs tors. theta energy: -49.401 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: 469 Temperature: 1.100000 Total energy: -574.203588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.203588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.676597 (E_RNA) where: Base-Base interactions energy: -426.649 where: short stacking energy: -166.831 Base-Backbone interact. energy: -0.013 local terms energy: -148.574394 where: bonds (distance) C4'-P energy: -23.620 bonds (distance) P-C4' energy: -25.649 flat angles C4'-P-C4' energy: -32.093 flat angles P-C4'-P energy: -20.218 tors. eta vs tors. theta energy: -46.995 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.560 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -574.972233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.972233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.177966 (E_RNA) where: Base-Base interactions energy: -425.126 where: short stacking energy: -163.758 Base-Backbone interact. energy: -0.000 local terms energy: -150.051188 where: bonds (distance) C4'-P energy: -25.816 bonds (distance) P-C4' energy: -26.788 flat angles C4'-P-C4' energy: -30.348 flat angles P-C4'-P energy: -18.881 tors. eta vs tors. theta energy: -48.219 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -581.564402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.564402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.729681 (E_RNA) where: Base-Base interactions energy: -436.116 where: short stacking energy: -166.901 Base-Backbone interact. energy: -0.003 local terms energy: -145.610658 where: bonds (distance) C4'-P energy: -20.165 bonds (distance) P-C4' energy: -26.157 flat angles C4'-P-C4' energy: -27.768 flat angles P-C4'-P energy: -21.301 tors. eta vs tors. theta energy: -50.219 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -558.471104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.471104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.923110 (E_RNA) where: Base-Base interactions energy: -421.778 where: short stacking energy: -158.911 Base-Backbone interact. energy: -0.042 local terms energy: -137.103115 where: bonds (distance) C4'-P energy: -22.392 bonds (distance) P-C4' energy: -19.989 flat angles C4'-P-C4' energy: -31.203 flat angles P-C4'-P energy: -15.573 tors. eta vs tors. theta energy: -47.946 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -549.512845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.512845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.809094 (E_RNA) where: Base-Base interactions energy: -401.744 where: short stacking energy: -149.017 Base-Backbone interact. energy: -0.002 local terms energy: -148.063020 where: bonds (distance) C4'-P energy: -23.236 bonds (distance) P-C4' energy: -27.954 flat angles C4'-P-C4' energy: -25.374 flat angles P-C4'-P energy: -23.149 tors. eta vs tors. theta energy: -48.349 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: 6 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -537.916425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.916425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.337478 (E_RNA) where: Base-Base interactions energy: -400.342 where: short stacking energy: -151.436 Base-Backbone interact. energy: -0.212 local terms energy: -137.783800 where: bonds (distance) C4'-P energy: -21.620 bonds (distance) P-C4' energy: -19.265 flat angles C4'-P-C4' energy: -28.411 flat angles P-C4'-P energy: -19.866 tors. eta vs tors. theta energy: -48.622 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: 1 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -615.501410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.501410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.768985 (E_RNA) where: Base-Base interactions energy: -440.260 where: short stacking energy: -170.445 Base-Backbone interact. energy: -0.002 local terms energy: -175.507437 where: bonds (distance) C4'-P energy: -28.345 bonds (distance) P-C4' energy: -35.287 flat angles C4'-P-C4' energy: -37.909 flat angles P-C4'-P energy: -23.759 tors. eta vs tors. theta energy: -50.207 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: 5 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -606.811003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.811003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.901857 (E_RNA) where: Base-Base interactions energy: -437.607 where: short stacking energy: -174.298 Base-Backbone interact. energy: -0.000 local terms energy: -169.294565 where: bonds (distance) C4'-P energy: -31.009 bonds (distance) P-C4' energy: -28.528 flat angles C4'-P-C4' energy: -31.897 flat angles P-C4'-P energy: -26.170 tors. eta vs tors. theta energy: -51.691 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: 2 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -592.433772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.433772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.632228 (E_RNA) where: Base-Base interactions energy: -438.072 where: short stacking energy: -173.292 Base-Backbone interact. energy: -0.006 local terms energy: -154.553683 where: bonds (distance) C4'-P energy: -20.660 bonds (distance) P-C4' energy: -27.597 flat angles C4'-P-C4' energy: -33.569 flat angles P-C4'-P energy: -23.828 tors. eta vs tors. theta energy: -48.899 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -581.193064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.193064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.456739 (E_RNA) where: Base-Base interactions energy: -429.419 where: short stacking energy: -164.228 Base-Backbone interact. energy: -0.002 local terms energy: -152.035921 where: bonds (distance) C4'-P energy: -25.162 bonds (distance) P-C4' energy: -26.640 flat angles C4'-P-C4' energy: -26.707 flat angles P-C4'-P energy: -25.181 tors. eta vs tors. theta energy: -48.346 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: 470 Temperature: 1.100000 Total energy: -580.186242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.186242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.476540 (E_RNA) where: Base-Base interactions energy: -430.704 where: short stacking energy: -163.981 Base-Backbone interact. energy: -0.005 local terms energy: -149.778200 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -22.577 flat angles C4'-P-C4' energy: -26.758 flat angles P-C4'-P energy: -25.748 tors. eta vs tors. theta energy: -48.452 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -570.435191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.435191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.679874 (E_RNA) where: Base-Base interactions energy: -419.023 where: short stacking energy: -163.870 Base-Backbone interact. energy: -0.241 local terms energy: -151.416405 where: bonds (distance) C4'-P energy: -20.158 bonds (distance) P-C4' energy: -26.131 flat angles C4'-P-C4' energy: -29.057 flat angles P-C4'-P energy: -27.630 tors. eta vs tors. theta energy: -48.442 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -580.178423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.178423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.388849 (E_RNA) where: Base-Base interactions energy: -427.086 where: short stacking energy: -164.527 Base-Backbone interact. energy: -0.002 local terms energy: -153.300766 where: bonds (distance) C4'-P energy: -28.430 bonds (distance) P-C4' energy: -24.839 flat angles C4'-P-C4' energy: -27.943 flat angles P-C4'-P energy: -22.456 tors. eta vs tors. theta energy: -49.633 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: 8, replica: 8 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -569.680173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.680173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.534089 (E_RNA) where: Base-Base interactions energy: -421.441 where: short stacking energy: -164.742 Base-Backbone interact. energy: -0.290 local terms energy: -148.802828 where: bonds (distance) C4'-P energy: -20.545 bonds (distance) P-C4' energy: -26.593 flat angles C4'-P-C4' energy: -32.229 flat angles P-C4'-P energy: -18.764 tors. eta vs tors. theta energy: -50.671 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -540.872884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.872884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.744918 (E_RNA) where: Base-Base interactions energy: -393.341 where: short stacking energy: -153.365 Base-Backbone interact. energy: -0.022 local terms energy: -148.382118 where: bonds (distance) C4'-P energy: -29.361 bonds (distance) P-C4' energy: -19.305 flat angles C4'-P-C4' energy: -29.956 flat angles P-C4'-P energy: -20.367 tors. eta vs tors. theta energy: -49.393 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -556.974028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.974028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.148124 (E_RNA) where: Base-Base interactions energy: -419.971 where: short stacking energy: -160.176 Base-Backbone interact. energy: 1.572 local terms energy: -138.749000 where: bonds (distance) C4'-P energy: -20.285 bonds (distance) P-C4' energy: -20.564 flat angles C4'-P-C4' energy: -27.198 flat angles P-C4'-P energy: -20.875 tors. eta vs tors. theta energy: -49.827 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -612.806198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.806198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.870789 (E_RNA) where: Base-Base interactions energy: -451.147 where: short stacking energy: -175.414 Base-Backbone interact. energy: -0.001 local terms energy: -161.723304 where: bonds (distance) C4'-P energy: -23.159 bonds (distance) P-C4' energy: -30.175 flat angles C4'-P-C4' energy: -35.545 flat angles P-C4'-P energy: -20.784 tors. eta vs tors. theta energy: -52.060 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: 471 Temperature: 0.950000 Total energy: -607.346995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.346995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.392451 (E_RNA) where: Base-Base interactions energy: -438.372 where: short stacking energy: -166.282 Base-Backbone interact. energy: -0.001 local terms energy: -169.020061 where: bonds (distance) C4'-P energy: -32.875 bonds (distance) P-C4' energy: -28.479 flat angles C4'-P-C4' energy: -34.496 flat angles P-C4'-P energy: -22.160 tors. eta vs tors. theta energy: -51.010 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: 3, replica: 2 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -593.669145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.669145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.780191 (E_RNA) where: Base-Base interactions energy: -432.443 where: short stacking energy: -164.532 Base-Backbone interact. energy: -0.165 local terms energy: -161.172526 where: bonds (distance) C4'-P energy: -19.029 bonds (distance) P-C4' energy: -33.662 flat angles C4'-P-C4' energy: -32.536 flat angles P-C4'-P energy: -24.640 tors. eta vs tors. theta energy: -51.305 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -591.823835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.823835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.088839 (E_RNA) where: Base-Base interactions energy: -430.018 where: short stacking energy: -165.690 Base-Backbone interact. energy: -0.039 local terms energy: -162.187903 where: bonds (distance) C4'-P energy: -24.801 bonds (distance) P-C4' energy: -26.583 flat angles C4'-P-C4' energy: -34.468 flat angles P-C4'-P energy: -25.350 tors. eta vs tors. theta energy: -50.986 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -580.927652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.927652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.392431 (E_RNA) where: Base-Base interactions energy: -435.650 where: short stacking energy: -172.549 Base-Backbone interact. energy: -0.254 local terms energy: -145.511308 where: bonds (distance) C4'-P energy: -22.592 bonds (distance) P-C4' energy: -20.724 flat angles C4'-P-C4' energy: -31.486 flat angles P-C4'-P energy: -21.558 tors. eta vs tors. theta energy: -49.151 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -579.964859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.964859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.185788 (E_RNA) where: Base-Base interactions energy: -428.348 where: short stacking energy: -160.773 Base-Backbone interact. energy: -0.057 local terms energy: -151.780577 where: bonds (distance) C4'-P energy: -21.561 bonds (distance) P-C4' energy: -24.979 flat angles C4'-P-C4' energy: -31.378 flat angles P-C4'-P energy: -23.590 tors. eta vs tors. theta energy: -50.273 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: 7, replica: 4 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -566.164711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.164711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.502343 (E_RNA) where: Base-Base interactions energy: -423.882 where: short stacking energy: -160.636 Base-Backbone interact. energy: -0.002 local terms energy: -142.749745 where: bonds (distance) C4'-P energy: -24.238 bonds (distance) P-C4' energy: -18.743 flat angles C4'-P-C4' energy: -29.732 flat angles P-C4'-P energy: -25.564 tors. eta vs tors. theta energy: -44.472 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -567.558367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.558367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.587379 (E_RNA) where: Base-Base interactions energy: -418.552 where: short stacking energy: -167.210 Base-Backbone interact. energy: -0.003 local terms energy: -150.032913 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -31.052 flat angles C4'-P-C4' energy: -30.566 flat angles P-C4'-P energy: -19.967 tors. eta vs tors. theta energy: -46.399 Dist. restrs. and SS energy: 1.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -528.572756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.572756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.419122 (E_RNA) where: Base-Base interactions energy: -409.014 where: short stacking energy: -158.404 Base-Backbone interact. energy: -0.042 local terms energy: -120.362502 where: bonds (distance) C4'-P energy: -20.724 bonds (distance) P-C4' energy: -18.134 flat angles C4'-P-C4' energy: -20.649 flat angles P-C4'-P energy: -15.988 tors. eta vs tors. theta energy: -44.868 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -557.187984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.187984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.340933 (E_RNA) where: Base-Base interactions energy: -409.384 where: short stacking energy: -156.218 Base-Backbone interact. energy: 1.659 local terms energy: -149.615561 where: bonds (distance) C4'-P energy: -25.317 bonds (distance) P-C4' energy: -25.106 flat angles C4'-P-C4' energy: -28.755 flat angles P-C4'-P energy: -20.419 tors. eta vs tors. theta energy: -50.019 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -620.752697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.752697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.996257 (E_RNA) where: Base-Base interactions energy: -443.546 where: short stacking energy: -172.938 Base-Backbone interact. energy: -0.001 local terms energy: -177.449487 where: bonds (distance) C4'-P energy: -32.996 bonds (distance) P-C4' energy: -28.170 flat angles C4'-P-C4' energy: -35.752 flat angles P-C4'-P energy: -29.290 tors. eta vs tors. theta energy: -51.241 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -607.555299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.555299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.755686 (E_RNA) where: Base-Base interactions energy: -440.420 where: short stacking energy: -172.824 Base-Backbone interact. energy: -0.083 local terms energy: -167.252874 where: bonds (distance) C4'-P energy: -27.477 bonds (distance) P-C4' energy: -31.849 flat angles C4'-P-C4' energy: -31.520 flat angles P-C4'-P energy: -25.659 tors. eta vs tors. theta energy: -50.748 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: 10 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -596.385743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.385743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.546741 (E_RNA) where: Base-Base interactions energy: -437.769 where: short stacking energy: -170.985 Base-Backbone interact. energy: -0.003 local terms energy: -158.774091 where: bonds (distance) C4'-P energy: -19.458 bonds (distance) P-C4' energy: -31.702 flat angles C4'-P-C4' energy: -35.105 flat angles P-C4'-P energy: -24.143 tors. eta vs tors. theta energy: -48.366 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -584.089721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.089721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.495664 (E_RNA) where: Base-Base interactions energy: -427.274 where: short stacking energy: -166.802 Base-Backbone interact. energy: -0.026 local terms energy: -157.195944 where: bonds (distance) C4'-P energy: -28.650 bonds (distance) P-C4' energy: -24.801 flat angles C4'-P-C4' energy: -29.723 flat angles P-C4'-P energy: -22.981 tors. eta vs tors. theta energy: -51.041 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: 7 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -584.672229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.672229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.084264 (E_RNA) where: Base-Base interactions energy: -424.617 where: short stacking energy: -165.829 Base-Backbone interact. energy: -0.001 local terms energy: -160.465978 where: bonds (distance) C4'-P energy: -25.400 bonds (distance) P-C4' energy: -32.578 flat angles C4'-P-C4' energy: -31.116 flat angles P-C4'-P energy: -20.169 tors. eta vs tors. theta energy: -51.202 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: 9 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -564.261448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.261448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.735090 (E_RNA) where: Base-Base interactions energy: -412.868 where: short stacking energy: -158.461 Base-Backbone interact. energy: -0.001 local terms energy: -151.866607 where: bonds (distance) C4'-P energy: -25.059 bonds (distance) P-C4' energy: -26.115 flat angles C4'-P-C4' energy: -29.351 flat angles P-C4'-P energy: -25.117 tors. eta vs tors. theta energy: -46.225 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: 8 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -576.932105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.932105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.172727 (E_RNA) where: Base-Base interactions energy: -427.834 where: short stacking energy: -167.593 Base-Backbone interact. energy: -0.005 local terms energy: -149.334199 where: bonds (distance) C4'-P energy: -22.389 bonds (distance) P-C4' energy: -26.672 flat angles C4'-P-C4' energy: -30.665 flat angles P-C4'-P energy: -20.166 tors. eta vs tors. theta energy: -49.442 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: 472 Temperature: 1.250000 Total energy: -554.160006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.160006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.470673 (E_RNA) where: Base-Base interactions energy: -407.272 where: short stacking energy: -153.496 Base-Backbone interact. energy: -0.126 local terms energy: -147.072824 where: bonds (distance) C4'-P energy: -21.977 bonds (distance) P-C4' energy: -23.939 flat angles C4'-P-C4' energy: -27.558 flat angles P-C4'-P energy: -25.054 tors. eta vs tors. theta energy: -48.544 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: 9, replica: 6 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -557.532216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.532216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.789282 (E_RNA) where: Base-Base interactions energy: -414.706 where: short stacking energy: -156.498 Base-Backbone interact. energy: -0.356 local terms energy: -142.726980 where: bonds (distance) C4'-P energy: -22.143 bonds (distance) P-C4' energy: -26.522 flat angles C4'-P-C4' energy: -27.644 flat angles P-C4'-P energy: -20.070 tors. eta vs tors. theta energy: -46.348 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -541.949348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.949348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.437021 (E_RNA) where: Base-Base interactions energy: -413.706 where: short stacking energy: -157.053 Base-Backbone interact. energy: -0.003 local terms energy: -129.373713 where: bonds (distance) C4'-P energy: -17.640 bonds (distance) P-C4' energy: -18.523 flat angles C4'-P-C4' energy: -30.953 flat angles P-C4'-P energy: -15.047 tors. eta vs tors. theta energy: -47.211 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.645 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -610.906274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.906274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.992641 (E_RNA) where: Base-Base interactions energy: -450.421 where: short stacking energy: -174.761 Base-Backbone interact. energy: -0.001 local terms energy: -160.571502 where: bonds (distance) C4'-P energy: -28.975 bonds (distance) P-C4' energy: -23.957 flat angles C4'-P-C4' energy: -29.206 flat angles P-C4'-P energy: -27.593 tors. eta vs tors. theta energy: -50.841 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -612.335941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.335941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.604482 (E_RNA) where: Base-Base interactions energy: -450.036 where: short stacking energy: -174.113 Base-Backbone interact. energy: -0.000 local terms energy: -162.568345 where: bonds (distance) C4'-P energy: -30.710 bonds (distance) P-C4' energy: -23.304 flat angles C4'-P-C4' energy: -34.694 flat angles P-C4'-P energy: -21.816 tors. eta vs tors. theta energy: -52.045 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: 10 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -588.269556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.269556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.600847 (E_RNA) where: Base-Base interactions energy: -436.138 where: short stacking energy: -166.369 Base-Backbone interact. energy: -0.001 local terms energy: -152.691409 where: bonds (distance) C4'-P energy: -27.273 bonds (distance) P-C4' energy: -23.916 flat angles C4'-P-C4' energy: -30.417 flat angles P-C4'-P energy: -21.875 tors. eta vs tors. theta energy: -49.211 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -597.247560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.247560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.330561 (E_RNA) where: Base-Base interactions energy: -440.965 where: short stacking energy: -170.059 Base-Backbone interact. energy: -0.001 local terms energy: -156.364600 where: bonds (distance) C4'-P energy: -27.396 bonds (distance) P-C4' energy: -21.959 flat angles C4'-P-C4' energy: -29.448 flat angles P-C4'-P energy: -27.033 tors. eta vs tors. theta energy: -50.530 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: 7 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -586.004975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.004975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.078928 (E_RNA) where: Base-Base interactions energy: -432.843 where: short stacking energy: -165.217 Base-Backbone interact. energy: -0.002 local terms energy: -153.234051 where: bonds (distance) C4'-P energy: -26.144 bonds (distance) P-C4' energy: -23.219 flat angles C4'-P-C4' energy: -32.835 flat angles P-C4'-P energy: -19.895 tors. eta vs tors. theta energy: -51.141 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: 6, replica: 8 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -575.011538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.011538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.211488 (E_RNA) where: Base-Base interactions energy: -429.956 where: short stacking energy: -166.811 Base-Backbone interact. energy: -0.015 local terms energy: -145.240751 where: bonds (distance) C4'-P energy: -22.394 bonds (distance) P-C4' energy: -28.531 flat angles C4'-P-C4' energy: -28.582 flat angles P-C4'-P energy: -15.673 tors. eta vs tors. theta energy: -50.061 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -558.814389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.814389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.267498 (E_RNA) where: Base-Base interactions energy: -408.661 where: short stacking energy: -157.834 Base-Backbone interact. energy: -0.023 local terms energy: -150.583635 where: bonds (distance) C4'-P energy: -23.056 bonds (distance) P-C4' energy: -30.348 flat angles C4'-P-C4' energy: -27.753 flat angles P-C4'-P energy: -20.384 tors. eta vs tors. theta energy: -49.042 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -561.907769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.907769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.069696 (E_RNA) where: Base-Base interactions energy: -424.626 where: short stacking energy: -162.735 Base-Backbone interact. energy: -0.396 local terms energy: -137.047968 where: bonds (distance) C4'-P energy: -21.080 bonds (distance) P-C4' energy: -15.897 flat angles C4'-P-C4' energy: -35.408 flat angles P-C4'-P energy: -17.259 tors. eta vs tors. theta energy: -47.405 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -555.662372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.662372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.116237 (E_RNA) where: Base-Base interactions energy: -406.979 where: short stacking energy: -153.111 Base-Backbone interact. energy: -0.009 local terms energy: -149.128124 where: bonds (distance) C4'-P energy: -21.446 bonds (distance) P-C4' energy: -30.241 flat angles C4'-P-C4' energy: -27.701 flat angles P-C4'-P energy: -21.474 tors. eta vs tors. theta energy: -48.266 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: 3 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -544.584060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.584060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.977668 (E_RNA) where: Base-Base interactions energy: -409.186 where: short stacking energy: -161.487 Base-Backbone interact. energy: 1.244 local terms energy: -137.035523 where: bonds (distance) C4'-P energy: -26.315 bonds (distance) P-C4' energy: -22.947 flat angles C4'-P-C4' energy: -25.386 flat angles P-C4'-P energy: -14.283 tors. eta vs tors. theta energy: -48.104 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -616.034894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.034894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.163882 (E_RNA) where: Base-Base interactions energy: -458.906 where: short stacking energy: -174.761 Base-Backbone interact. energy: -0.002 local terms energy: -157.255929 where: bonds (distance) C4'-P energy: -25.337 bonds (distance) P-C4' energy: -24.836 flat angles C4'-P-C4' energy: -32.526 flat angles P-C4'-P energy: -22.478 tors. eta vs tors. theta energy: -52.079 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: 5 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -600.736599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.736599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.593511 (E_RNA) where: Base-Base interactions energy: -442.807 where: short stacking energy: -173.328 Base-Backbone interact. energy: -0.002 local terms energy: -158.785133 where: bonds (distance) C4'-P energy: -21.727 bonds (distance) P-C4' energy: -29.919 flat angles C4'-P-C4' energy: -31.061 flat angles P-C4'-P energy: -25.417 tors. eta vs tors. theta energy: -50.661 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: 3, replica: 2 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -593.659021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.659021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.974964 (E_RNA) where: Base-Base interactions energy: -440.232 where: short stacking energy: -167.502 Base-Backbone interact. energy: -0.001 local terms energy: -153.741622 where: bonds (distance) C4'-P energy: -22.044 bonds (distance) P-C4' energy: -28.936 flat angles C4'-P-C4' energy: -30.752 flat angles P-C4'-P energy: -23.791 tors. eta vs tors. theta energy: -48.218 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: 10 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -588.845112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.845112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.246715 (E_RNA) where: Base-Base interactions energy: -438.446 where: short stacking energy: -166.307 Base-Backbone interact. energy: -0.122 local terms energy: -150.677980 where: bonds (distance) C4'-P energy: -26.990 bonds (distance) P-C4' energy: -21.694 flat angles C4'-P-C4' energy: -31.543 flat angles P-C4'-P energy: -23.082 tors. eta vs tors. theta energy: -47.370 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -584.777890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.777890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.252442 (E_RNA) where: Base-Base interactions energy: -433.313 where: short stacking energy: -165.172 Base-Backbone interact. energy: 2.662 local terms energy: -154.601057 where: bonds (distance) C4'-P energy: -21.763 bonds (distance) P-C4' energy: -27.753 flat angles C4'-P-C4' energy: -30.640 flat angles P-C4'-P energy: -25.154 tors. eta vs tors. theta energy: -49.292 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: 6, replica: 8 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -581.770830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.770830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.195221 (E_RNA) where: Base-Base interactions energy: -428.766 where: short stacking energy: -169.170 Base-Backbone interact. energy: -0.001 local terms energy: -153.427783 where: bonds (distance) C4'-P energy: -18.245 bonds (distance) P-C4' energy: -23.391 flat angles C4'-P-C4' energy: -36.289 flat angles P-C4'-P energy: -24.790 tors. eta vs tors. theta energy: -50.712 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -563.915777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.915777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.652304 (E_RNA) where: Base-Base interactions energy: -423.515 where: short stacking energy: -164.780 Base-Backbone interact. energy: -0.013 local terms energy: -141.125059 where: bonds (distance) C4'-P energy: -26.023 bonds (distance) P-C4' energy: -25.790 flat angles C4'-P-C4' energy: -26.337 flat angles P-C4'-P energy: -14.605 tors. eta vs tors. theta energy: -48.370 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: 8, replica: 6 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -558.609160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.609160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.809774 (E_RNA) where: Base-Base interactions energy: -412.916 where: short stacking energy: -150.749 Base-Backbone interact. energy: -0.015 local terms energy: -145.878257 where: bonds (distance) C4'-P energy: -20.104 bonds (distance) P-C4' energy: -26.493 flat angles C4'-P-C4' energy: -29.495 flat angles P-C4'-P energy: -21.330 tors. eta vs tors. theta energy: -48.456 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -556.314552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.314552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.895552 (E_RNA) where: Base-Base interactions energy: -409.705 where: short stacking energy: -159.135 Base-Backbone interact. energy: -0.319 local terms energy: -146.871580 where: bonds (distance) C4'-P energy: -22.989 bonds (distance) P-C4' energy: -24.745 flat angles C4'-P-C4' energy: -27.536 flat angles P-C4'-P energy: -21.065 tors. eta vs tors. theta energy: -50.537 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -546.990541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.990541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.356260 (E_RNA) where: Base-Base interactions energy: -410.602 where: short stacking energy: -158.625 Base-Backbone interact. energy: -0.004 local terms energy: -136.750301 where: bonds (distance) C4'-P energy: -19.819 bonds (distance) P-C4' energy: -24.438 flat angles C4'-P-C4' energy: -24.268 flat angles P-C4'-P energy: -17.616 tors. eta vs tors. theta energy: -50.610 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: 1, replica: 1 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -612.735474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.735474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.861316 (E_RNA) where: Base-Base interactions energy: -453.310 where: short stacking energy: -178.862 Base-Backbone interact. energy: -0.045 local terms energy: -159.506133 where: bonds (distance) C4'-P energy: -24.172 bonds (distance) P-C4' energy: -26.818 flat angles C4'-P-C4' energy: -33.246 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -51.912 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: 5 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -607.654923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.654923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.918959 (E_RNA) where: Base-Base interactions energy: -447.015 where: short stacking energy: -174.645 Base-Backbone interact. energy: -0.001 local terms energy: -160.902971 where: bonds (distance) C4'-P energy: -24.052 bonds (distance) P-C4' energy: -26.643 flat angles C4'-P-C4' energy: -32.538 flat angles P-C4'-P energy: -26.484 tors. eta vs tors. theta energy: -51.186 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: 475 Temperature: 1.000000 Total energy: -601.669158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.669158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.036660 (E_RNA) where: Base-Base interactions energy: -437.924 where: short stacking energy: -170.464 Base-Backbone interact. energy: -0.005 local terms energy: -164.106972 where: bonds (distance) C4'-P energy: -31.136 bonds (distance) P-C4' energy: -25.029 flat angles C4'-P-C4' energy: -33.368 flat angles P-C4'-P energy: -24.418 tors. eta vs tors. theta energy: -50.156 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -590.315511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.315511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.460916 (E_RNA) where: Base-Base interactions energy: -437.263 where: short stacking energy: -164.471 Base-Backbone interact. energy: -0.002 local terms energy: -153.195769 where: bonds (distance) C4'-P energy: -24.624 bonds (distance) P-C4' energy: -28.469 flat angles C4'-P-C4' energy: -29.101 flat angles P-C4'-P energy: -23.151 tors. eta vs tors. theta energy: -47.850 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -584.858022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.858022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.263152 (E_RNA) where: Base-Base interactions energy: -430.130 where: short stacking energy: -167.247 Base-Backbone interact. energy: -0.006 local terms energy: -155.922550 where: bonds (distance) C4'-P energy: -19.592 bonds (distance) P-C4' energy: -28.084 flat angles C4'-P-C4' energy: -32.668 flat angles P-C4'-P energy: -26.095 tors. eta vs tors. theta energy: -49.484 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.795 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -580.343572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.343572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.566490 (E_RNA) where: Base-Base interactions energy: -437.891 where: short stacking energy: -167.552 Base-Backbone interact. energy: -0.001 local terms energy: -142.674920 where: bonds (distance) C4'-P energy: -17.304 bonds (distance) P-C4' energy: -22.752 flat angles C4'-P-C4' energy: -27.793 flat angles P-C4'-P energy: -25.404 tors. eta vs tors. theta energy: -49.422 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: 9 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -562.357057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.357057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.655281 (E_RNA) where: Base-Base interactions energy: -421.029 where: short stacking energy: -158.955 Base-Backbone interact. energy: -0.123 local terms energy: -141.502820 where: bonds (distance) C4'-P energy: -25.135 bonds (distance) P-C4' energy: -22.112 flat angles C4'-P-C4' energy: -26.779 flat angles P-C4'-P energy: -18.287 tors. eta vs tors. theta energy: -49.190 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: 475 Temperature: 1.250000 Total energy: -560.043571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.043571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.578573 (E_RNA) where: Base-Base interactions energy: -416.653 where: short stacking energy: -158.379 Base-Backbone interact. energy: -0.018 local terms energy: -143.913253 where: bonds (distance) C4'-P energy: -16.859 bonds (distance) P-C4' energy: -27.872 flat angles C4'-P-C4' energy: -31.177 flat angles P-C4'-P energy: -19.130 tors. eta vs tors. theta energy: -48.875 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -553.037920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.037920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.251941 (E_RNA) where: Base-Base interactions energy: -400.351 where: short stacking energy: -146.097 Base-Backbone interact. energy: 3.211 local terms energy: -156.112570 where: bonds (distance) C4'-P energy: -25.129 bonds (distance) P-C4' energy: -31.206 flat angles C4'-P-C4' energy: -28.886 flat angles P-C4'-P energy: -21.810 tors. eta vs tors. theta energy: -49.080 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -545.457107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.457107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.700287 (E_RNA) where: Base-Base interactions energy: -412.792 where: short stacking energy: -157.337 Base-Backbone interact. energy: -0.014 local terms energy: -132.893658 where: bonds (distance) C4'-P energy: -12.140 bonds (distance) P-C4' energy: -23.019 flat angles C4'-P-C4' energy: -27.421 flat angles P-C4'-P energy: -21.182 tors. eta vs tors. theta energy: -49.131 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -601.078150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.078150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.169301 (E_RNA) where: Base-Base interactions energy: -442.020 where: short stacking energy: -169.175 Base-Backbone interact. energy: -0.000 local terms energy: -159.149277 where: bonds (distance) C4'-P energy: -30.338 bonds (distance) P-C4' energy: -24.315 flat angles C4'-P-C4' energy: -32.636 flat angles P-C4'-P energy: -22.630 tors. eta vs tors. theta energy: -49.230 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -610.661197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.661197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.873872 (E_RNA) where: Base-Base interactions energy: -439.448 where: short stacking energy: -169.497 Base-Backbone interact. energy: -0.001 local terms energy: -171.424983 where: bonds (distance) C4'-P energy: -27.650 bonds (distance) P-C4' energy: -29.166 flat angles C4'-P-C4' energy: -34.800 flat angles P-C4'-P energy: -26.981 tors. eta vs tors. theta energy: -52.828 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -602.260971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.260971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.508479 (E_RNA) where: Base-Base interactions energy: -433.037 where: short stacking energy: -169.552 Base-Backbone interact. energy: -0.001 local terms energy: -169.470230 where: bonds (distance) C4'-P energy: -33.142 bonds (distance) P-C4' energy: -29.370 flat angles C4'-P-C4' energy: -32.602 flat angles P-C4'-P energy: -24.586 tors. eta vs tors. theta energy: -49.770 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -590.822368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.822368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.166476 (E_RNA) where: Base-Base interactions energy: -426.548 where: short stacking energy: -161.463 Base-Backbone interact. energy: -0.000 local terms energy: -164.618203 where: bonds (distance) C4'-P energy: -28.955 bonds (distance) P-C4' energy: -26.283 flat angles C4'-P-C4' energy: -34.169 flat angles P-C4'-P energy: -26.808 tors. eta vs tors. theta energy: -48.403 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: 476 Temperature: 1.100000 Total energy: -581.932569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.932569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.398665 (E_RNA) where: Base-Base interactions energy: -433.515 where: short stacking energy: -169.089 Base-Backbone interact. energy: -0.023 local terms energy: -150.637054 where: bonds (distance) C4'-P energy: -24.978 bonds (distance) P-C4' energy: -25.400 flat angles C4'-P-C4' energy: -29.951 flat angles P-C4'-P energy: -20.567 tors. eta vs tors. theta energy: -49.742 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.777 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -580.608150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.608150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.027048 (E_RNA) where: Base-Base interactions energy: -424.788 where: short stacking energy: -158.923 Base-Backbone interact. energy: -0.002 local terms energy: -156.237653 where: bonds (distance) C4'-P energy: -28.663 bonds (distance) P-C4' energy: -26.964 flat angles C4'-P-C4' energy: -28.176 flat angles P-C4'-P energy: -21.326 tors. eta vs tors. theta energy: -51.108 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: 7, replica: 9 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -568.887399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.887399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.487693 (E_RNA) where: Base-Base interactions energy: -419.545 where: short stacking energy: -163.259 Base-Backbone interact. energy: -0.581 local terms energy: -149.361516 where: bonds (distance) C4'-P energy: -24.263 bonds (distance) P-C4' energy: -27.308 flat angles C4'-P-C4' energy: -31.497 flat angles P-C4'-P energy: -19.230 tors. eta vs tors. theta energy: -47.063 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: 3 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -557.392802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.392802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.661352 (E_RNA) where: Base-Base interactions energy: -408.371 where: short stacking energy: -155.917 Base-Backbone interact. energy: -0.022 local terms energy: -149.961056 where: bonds (distance) C4'-P energy: -21.731 bonds (distance) P-C4' energy: -29.980 flat angles C4'-P-C4' energy: -28.682 flat angles P-C4'-P energy: -22.658 tors. eta vs tors. theta energy: -46.910 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.693 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -563.072429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.072429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.442760 (E_RNA) where: Base-Base interactions energy: -415.810 where: short stacking energy: -159.071 Base-Backbone interact. energy: -0.003 local terms energy: -147.629884 where: bonds (distance) C4'-P energy: -21.407 bonds (distance) P-C4' energy: -26.936 flat angles C4'-P-C4' energy: -29.032 flat angles P-C4'-P energy: -22.286 tors. eta vs tors. theta energy: -47.968 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: 476 Temperature: 1.350000 Total energy: -548.617558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.617558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.000432 (E_RNA) where: Base-Base interactions energy: -418.943 where: short stacking energy: -163.836 Base-Backbone interact. energy: -0.003 local terms energy: -130.053907 where: bonds (distance) C4'-P energy: -20.703 bonds (distance) P-C4' energy: -18.757 flat angles C4'-P-C4' energy: -27.822 flat angles P-C4'-P energy: -14.586 tors. eta vs tors. theta energy: -48.185 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: 1, replica: 5 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -609.299766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.299766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.529016 (E_RNA) where: Base-Base interactions energy: -444.222 where: short stacking energy: -172.539 Base-Backbone interact. energy: -0.001 local terms energy: -165.306429 where: bonds (distance) C4'-P energy: -32.755 bonds (distance) P-C4' energy: -20.870 flat angles C4'-P-C4' energy: -34.821 flat angles P-C4'-P energy: -26.336 tors. eta vs tors. theta energy: -50.524 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -606.408957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.408957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.904944 (E_RNA) where: Base-Base interactions energy: -433.444 where: short stacking energy: -173.603 Base-Backbone interact. energy: -0.004 local terms energy: -173.457126 where: bonds (distance) C4'-P energy: -27.330 bonds (distance) P-C4' energy: -32.188 flat angles C4'-P-C4' energy: -38.531 flat angles P-C4'-P energy: -24.653 tors. eta vs tors. theta energy: -50.755 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: 477 Temperature: 1.000000 Total energy: -597.282979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.282979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.471542 (E_RNA) where: Base-Base interactions energy: -435.171 where: short stacking energy: -168.123 Base-Backbone interact. energy: -0.148 local terms energy: -162.152543 where: bonds (distance) C4'-P energy: -33.725 bonds (distance) P-C4' energy: -22.983 flat angles C4'-P-C4' energy: -31.230 flat angles P-C4'-P energy: -25.172 tors. eta vs tors. theta energy: -49.043 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -597.929825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.929825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.033675 (E_RNA) where: Base-Base interactions energy: -443.007 where: short stacking energy: -169.809 Base-Backbone interact. energy: 1.314 local terms energy: -156.340927 where: bonds (distance) C4'-P energy: -18.063 bonds (distance) P-C4' energy: -31.229 flat angles C4'-P-C4' energy: -33.551 flat angles P-C4'-P energy: -21.548 tors. eta vs tors. theta energy: -51.949 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -577.939417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.939417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.280175 (E_RNA) where: Base-Base interactions energy: -422.725 where: short stacking energy: -161.075 Base-Backbone interact. energy: 1.956 local terms energy: -157.511257 where: bonds (distance) C4'-P energy: -23.182 bonds (distance) P-C4' energy: -26.162 flat angles C4'-P-C4' energy: -30.367 flat angles P-C4'-P energy: -27.519 tors. eta vs tors. theta energy: -50.282 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: 6, replica: 8 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -570.499129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.499129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.733239 (E_RNA) where: Base-Base interactions energy: -413.382 where: short stacking energy: -156.304 Base-Backbone interact. energy: -0.105 local terms energy: -157.246472 where: bonds (distance) C4'-P energy: -25.961 bonds (distance) P-C4' energy: -27.986 flat angles C4'-P-C4' energy: -28.867 flat angles P-C4'-P energy: -24.529 tors. eta vs tors. theta energy: -49.904 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -564.941863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.941863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.644936 (E_RNA) where: Base-Base interactions energy: -420.988 where: short stacking energy: -159.268 Base-Backbone interact. energy: -0.007 local terms energy: -144.649459 where: bonds (distance) C4'-P energy: -23.655 bonds (distance) P-C4' energy: -28.715 flat angles C4'-P-C4' energy: -24.394 flat angles P-C4'-P energy: -20.377 tors. eta vs tors. theta energy: -47.509 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: 8, replica: 4 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -554.642761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.642761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.106771 (E_RNA) where: Base-Base interactions energy: -417.120 where: short stacking energy: -154.456 Base-Backbone interact. energy: -0.002 local terms energy: -137.984034 where: bonds (distance) C4'-P energy: -22.045 bonds (distance) P-C4' energy: -23.180 flat angles C4'-P-C4' energy: -22.380 flat angles P-C4'-P energy: -24.152 tors. eta vs tors. theta energy: -46.228 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: 9, replica: 3 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -570.929693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.929693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.313348 (E_RNA) where: Base-Base interactions energy: -425.085 where: short stacking energy: -164.754 Base-Backbone interact. energy: -0.012 local terms energy: -147.689400 where: bonds (distance) C4'-P energy: -20.364 bonds (distance) P-C4' energy: -29.255 flat angles C4'-P-C4' energy: -33.000 flat angles P-C4'-P energy: -15.322 tors. eta vs tors. theta energy: -49.748 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.474 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -561.489027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.489027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.259239 (E_RNA) where: Base-Base interactions energy: -429.575 where: short stacking energy: -167.062 Base-Backbone interact. energy: 0.151 local terms energy: -132.835643 where: bonds (distance) C4'-P energy: -19.340 bonds (distance) P-C4' energy: -14.670 flat angles C4'-P-C4' energy: -30.169 flat angles P-C4'-P energy: -18.225 tors. eta vs tors. theta energy: -50.431 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: 1 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -612.482048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.482048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.531337 (E_RNA) where: Base-Base interactions energy: -450.238 where: short stacking energy: -173.688 Base-Backbone interact. energy: -0.002 local terms energy: -162.291126 where: bonds (distance) C4'-P energy: -24.745 bonds (distance) P-C4' energy: -26.394 flat angles C4'-P-C4' energy: -32.144 flat angles P-C4'-P energy: -26.595 tors. eta vs tors. theta energy: -52.413 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: 5 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -608.880356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.880356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.921991 (E_RNA) where: Base-Base interactions energy: -443.514 where: short stacking energy: -170.828 Base-Backbone interact. energy: -0.001 local terms energy: -165.407573 where: bonds (distance) C4'-P energy: -33.305 bonds (distance) P-C4' energy: -29.301 flat angles C4'-P-C4' energy: -32.028 flat angles P-C4'-P energy: -18.866 tors. eta vs tors. theta energy: -51.907 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -601.921779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.921779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.022505 (E_RNA) where: Base-Base interactions energy: -436.386 where: short stacking energy: -165.608 Base-Backbone interact. energy: -0.000 local terms energy: -165.636303 where: bonds (distance) C4'-P energy: -32.390 bonds (distance) P-C4' energy: -31.216 flat angles C4'-P-C4' energy: -29.291 flat angles P-C4'-P energy: -24.242 tors. eta vs tors. theta energy: -48.497 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -603.521072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.521072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.800589 (E_RNA) where: Base-Base interactions energy: -434.978 where: short stacking energy: -173.594 Base-Backbone interact. energy: -0.005 local terms energy: -169.142422 where: bonds (distance) C4'-P energy: -26.337 bonds (distance) P-C4' energy: -32.626 flat angles C4'-P-C4' energy: -35.755 flat angles P-C4'-P energy: -25.876 tors. eta vs tors. theta energy: -48.549 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.325 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -585.518710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.518710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.648593 (E_RNA) where: Base-Base interactions energy: -431.310 where: short stacking energy: -168.339 Base-Backbone interact. energy: -0.003 local terms energy: -154.336057 where: bonds (distance) C4'-P energy: -26.781 bonds (distance) P-C4' energy: -27.449 flat angles C4'-P-C4' energy: -28.530 flat angles P-C4'-P energy: -20.911 tors. eta vs tors. theta energy: -50.665 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -582.192297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.192297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.313106 (E_RNA) where: Base-Base interactions energy: -427.955 where: short stacking energy: -163.654 Base-Backbone interact. energy: -0.007 local terms energy: -154.351348 where: bonds (distance) C4'-P energy: -25.021 bonds (distance) P-C4' energy: -24.231 flat angles C4'-P-C4' energy: -32.510 flat angles P-C4'-P energy: -22.241 tors. eta vs tors. theta energy: -50.348 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -572.103031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.103031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.402071 (E_RNA) where: Base-Base interactions energy: -426.948 where: short stacking energy: -162.577 Base-Backbone interact. energy: -0.002 local terms energy: -145.452764 where: bonds (distance) C4'-P energy: -26.599 bonds (distance) P-C4' energy: -19.875 flat angles C4'-P-C4' energy: -28.311 flat angles P-C4'-P energy: -21.486 tors. eta vs tors. theta energy: -49.183 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -564.927243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.927243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.106043 (E_RNA) where: Base-Base interactions energy: -407.480 where: short stacking energy: -154.837 Base-Backbone interact. energy: -0.002 local terms energy: -157.624284 where: bonds (distance) C4'-P energy: -26.187 bonds (distance) P-C4' energy: -30.399 flat angles C4'-P-C4' energy: -30.264 flat angles P-C4'-P energy: -24.531 tors. eta vs tors. theta energy: -46.243 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -546.312621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.312621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.120309 (E_RNA) where: Base-Base interactions energy: -410.560 where: short stacking energy: -159.948 Base-Backbone interact. energy: -0.003 local terms energy: -136.557087 where: bonds (distance) C4'-P energy: -23.557 bonds (distance) P-C4' energy: -16.859 flat angles C4'-P-C4' energy: -27.945 flat angles P-C4'-P energy: -20.965 tors. eta vs tors. theta energy: -47.231 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -551.368883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.368883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.645486 (E_RNA) where: Base-Base interactions energy: -411.773 where: short stacking energy: -160.545 Base-Backbone interact. energy: -0.051 local terms energy: -139.821043 where: bonds (distance) C4'-P energy: -23.436 bonds (distance) P-C4' energy: -25.360 flat angles C4'-P-C4' energy: -25.383 flat angles P-C4'-P energy: -15.646 tors. eta vs tors. theta energy: -49.996 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: 1 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -614.041520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.041520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.239788 (E_RNA) where: Base-Base interactions energy: -447.600 where: short stacking energy: -175.035 Base-Backbone interact. energy: -0.000 local terms energy: -166.639773 where: bonds (distance) C4'-P energy: -25.540 bonds (distance) P-C4' energy: -31.008 flat angles C4'-P-C4' energy: -34.318 flat angles P-C4'-P energy: -25.607 tors. eta vs tors. theta energy: -50.166 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -611.087031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.087031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.193924 (E_RNA) where: Base-Base interactions energy: -446.633 where: short stacking energy: -171.512 Base-Backbone interact. energy: -0.001 local terms energy: -164.560096 where: bonds (distance) C4'-P energy: -29.910 bonds (distance) P-C4' energy: -28.847 flat angles C4'-P-C4' energy: -31.250 flat angles P-C4'-P energy: -25.042 tors. eta vs tors. theta energy: -49.510 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -604.302050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.302050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.465021 (E_RNA) where: Base-Base interactions energy: -443.322 where: short stacking energy: -172.947 Base-Backbone interact. energy: -0.003 local terms energy: -161.140686 where: bonds (distance) C4'-P energy: -25.936 bonds (distance) P-C4' energy: -30.093 flat angles C4'-P-C4' energy: -29.839 flat angles P-C4'-P energy: -24.253 tors. eta vs tors. theta energy: -51.019 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -590.610898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.610898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.344359 (E_RNA) where: Base-Base interactions energy: -428.687 where: short stacking energy: -166.569 Base-Backbone interact. energy: -0.005 local terms energy: -162.652345 where: bonds (distance) C4'-P energy: -26.215 bonds (distance) P-C4' energy: -30.720 flat angles C4'-P-C4' energy: -32.405 flat angles P-C4'-P energy: -23.657 tors. eta vs tors. theta energy: -49.657 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -584.779999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.779999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.244604 (E_RNA) where: Base-Base interactions energy: -432.060 where: short stacking energy: -166.749 Base-Backbone interact. energy: -0.001 local terms energy: -153.184352 where: bonds (distance) C4'-P energy: -20.043 bonds (distance) P-C4' energy: -26.481 flat angles C4'-P-C4' energy: -31.597 flat angles P-C4'-P energy: -22.729 tors. eta vs tors. theta energy: -52.335 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -569.733405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.733405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.784777 (E_RNA) where: Base-Base interactions energy: -427.954 where: short stacking energy: -162.509 Base-Backbone interact. energy: -0.001 local terms energy: -141.830346 where: bonds (distance) C4'-P energy: -25.916 bonds (distance) P-C4' energy: -20.023 flat angles C4'-P-C4' energy: -24.805 flat angles P-C4'-P energy: -21.557 tors. eta vs tors. theta energy: -49.530 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -571.568301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.568301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.849522 (E_RNA) where: Base-Base interactions energy: -417.987 where: short stacking energy: -162.444 Base-Backbone interact. energy: -0.004 local terms energy: -155.050627 where: bonds (distance) C4'-P energy: -18.862 bonds (distance) P-C4' energy: -27.390 flat angles C4'-P-C4' energy: -32.005 flat angles P-C4'-P energy: -28.511 tors. eta vs tors. theta energy: -48.282 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.192 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -574.065270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.065270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.599023 (E_RNA) where: Base-Base interactions energy: -420.017 where: short stacking energy: -165.643 Base-Backbone interact. energy: -0.211 local terms energy: -154.371328 where: bonds (distance) C4'-P energy: -25.321 bonds (distance) P-C4' energy: -19.364 flat angles C4'-P-C4' energy: -33.423 flat angles P-C4'-P energy: -25.295 tors. eta vs tors. theta energy: -50.967 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: 6 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -561.607193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.607193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.987776 (E_RNA) where: Base-Base interactions energy: -415.179 where: short stacking energy: -158.527 Base-Backbone interact. energy: -0.003 local terms energy: -147.145105 where: bonds (distance) C4'-P energy: -28.715 bonds (distance) P-C4' energy: -16.427 flat angles C4'-P-C4' energy: -29.120 flat angles P-C4'-P energy: -21.201 tors. eta vs tors. theta energy: -51.681 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.339 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -556.870046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.870046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.209603 (E_RNA) where: Base-Base interactions energy: -418.944 where: short stacking energy: -161.099 Base-Backbone interact. energy: -0.004 local terms energy: -138.261397 where: bonds (distance) C4'-P energy: -20.058 bonds (distance) P-C4' energy: -24.463 flat angles C4'-P-C4' energy: -25.187 flat angles P-C4'-P energy: -19.239 tors. eta vs tors. theta energy: -49.315 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: 1, replica: 1 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -615.429655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.429655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.740083 (E_RNA) where: Base-Base interactions energy: -450.412 where: short stacking energy: -177.647 Base-Backbone interact. energy: -0.044 local terms energy: -165.284120 where: bonds (distance) C4'-P energy: -31.650 bonds (distance) P-C4' energy: -27.002 flat angles C4'-P-C4' energy: -32.277 flat angles P-C4'-P energy: -23.937 tors. eta vs tors. theta energy: -50.418 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: 5 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -602.122282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.122282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.316230 (E_RNA) where: Base-Base interactions energy: -440.379 where: short stacking energy: -168.449 Base-Backbone interact. energy: -0.000 local terms energy: -161.937315 where: bonds (distance) C4'-P energy: -25.035 bonds (distance) P-C4' energy: -26.821 flat angles C4'-P-C4' energy: -31.821 flat angles P-C4'-P energy: -28.610 tors. eta vs tors. theta energy: -49.651 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: 10 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -595.528436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.528436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.814054 (E_RNA) where: Base-Base interactions energy: -433.847 where: short stacking energy: -169.644 Base-Backbone interact. energy: -0.003 local terms energy: -164.167001 where: bonds (distance) C4'-P energy: -29.598 bonds (distance) P-C4' energy: -30.272 flat angles C4'-P-C4' energy: -32.604 flat angles P-C4'-P energy: -22.837 tors. eta vs tors. theta energy: -48.856 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.203 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -590.656699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.656699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.858770 (E_RNA) where: Base-Base interactions energy: -434.887 where: short stacking energy: -168.124 Base-Backbone interact. energy: -0.578 local terms energy: -155.393440 where: bonds (distance) C4'-P energy: -28.212 bonds (distance) P-C4' energy: -23.491 flat angles C4'-P-C4' energy: -30.679 flat angles P-C4'-P energy: -21.833 tors. eta vs tors. theta energy: -51.178 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: 8 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -577.306015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.306015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.884283 (E_RNA) where: Base-Base interactions energy: -437.892 where: short stacking energy: -171.663 Base-Backbone interact. energy: -0.001 local terms energy: -139.990980 where: bonds (distance) C4'-P energy: -14.901 bonds (distance) P-C4' energy: -24.387 flat angles C4'-P-C4' energy: -32.185 flat angles P-C4'-P energy: -22.471 tors. eta vs tors. theta energy: -46.048 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: 480 Temperature: 1.150000 Total energy: -585.242656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.242656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.404041 (E_RNA) where: Base-Base interactions energy: -423.422 where: short stacking energy: -161.819 Base-Backbone interact. energy: -0.002 local terms energy: -161.979736 where: bonds (distance) C4'-P energy: -29.265 bonds (distance) P-C4' energy: -26.362 flat angles C4'-P-C4' energy: -31.702 flat angles P-C4'-P energy: -24.397 tors. eta vs tors. theta energy: -50.254 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -569.927148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.927148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.475725 (E_RNA) where: Base-Base interactions energy: -425.206 where: short stacking energy: -161.836 Base-Backbone interact. energy: -0.131 local terms energy: -145.139487 where: bonds (distance) C4'-P energy: -25.306 bonds (distance) P-C4' energy: -24.087 flat angles C4'-P-C4' energy: -28.385 flat angles P-C4'-P energy: -19.570 tors. eta vs tors. theta energy: -47.793 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: 4 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -555.910755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.910755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.373446 (E_RNA) where: Base-Base interactions energy: -412.788 where: short stacking energy: -155.591 Base-Backbone interact. energy: -0.002 local terms energy: -143.583979 where: bonds (distance) C4'-P energy: -21.269 bonds (distance) P-C4' energy: -28.691 flat angles C4'-P-C4' energy: -29.928 flat angles P-C4'-P energy: -16.012 tors. eta vs tors. theta energy: -47.683 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: 6 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -555.878529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.878529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.210968 (E_RNA) where: Base-Base interactions energy: -414.293 where: short stacking energy: -153.800 Base-Backbone interact. energy: -0.280 local terms energy: -143.042796 where: bonds (distance) C4'-P energy: -22.990 bonds (distance) P-C4' energy: -28.410 flat angles C4'-P-C4' energy: -30.251 flat angles P-C4'-P energy: -17.256 tors. eta vs tors. theta energy: -44.136 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.405 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -543.778658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.778658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.257250 (E_RNA) where: Base-Base interactions energy: -405.833 where: short stacking energy: -159.382 Base-Backbone interact. energy: -0.042 local terms energy: -138.381812 where: bonds (distance) C4'-P energy: -16.087 bonds (distance) P-C4' energy: -20.129 flat angles C4'-P-C4' energy: -29.673 flat angles P-C4'-P energy: -22.754 tors. eta vs tors. theta energy: -49.739 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: 1 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -613.997204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.997204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.277539 (E_RNA) where: Base-Base interactions energy: -446.479 where: short stacking energy: -173.691 Base-Backbone interact. energy: -0.001 local terms energy: -167.797913 where: bonds (distance) C4'-P energy: -28.888 bonds (distance) P-C4' energy: -29.014 flat angles C4'-P-C4' energy: -33.635 flat angles P-C4'-P energy: -26.220 tors. eta vs tors. theta energy: -50.041 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -608.129613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.129613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.255556 (E_RNA) where: Base-Base interactions energy: -441.592 where: short stacking energy: -169.101 Base-Backbone interact. energy: -0.018 local terms energy: -167.263279 where: bonds (distance) C4'-P energy: -29.849 bonds (distance) P-C4' energy: -28.436 flat angles C4'-P-C4' energy: -32.735 flat angles P-C4'-P energy: -25.392 tors. eta vs tors. theta energy: -50.850 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.618 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -594.624915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.624915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.008292 (E_RNA) where: Base-Base interactions energy: -432.811 where: short stacking energy: -170.483 Base-Backbone interact. energy: -0.001 local terms energy: -162.457356 where: bonds (distance) C4'-P energy: -30.202 bonds (distance) P-C4' energy: -30.569 flat angles C4'-P-C4' energy: -31.818 flat angles P-C4'-P energy: -20.149 tors. eta vs tors. theta energy: -49.720 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -604.067264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.067264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.265670 (E_RNA) where: Base-Base interactions energy: -438.129 where: short stacking energy: -170.256 Base-Backbone interact. energy: -0.042 local terms energy: -166.094962 where: bonds (distance) C4'-P energy: -30.708 bonds (distance) P-C4' energy: -25.976 flat angles C4'-P-C4' energy: -34.171 flat angles P-C4'-P energy: -22.724 tors. eta vs tors. theta energy: -52.517 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -576.969448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.969448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.367386 (E_RNA) where: Base-Base interactions energy: -429.006 where: short stacking energy: -166.634 Base-Backbone interact. energy: -0.575 local terms energy: -147.786117 where: bonds (distance) C4'-P energy: -16.466 bonds (distance) P-C4' energy: -24.315 flat angles C4'-P-C4' energy: -34.592 flat angles P-C4'-P energy: -21.826 tors. eta vs tors. theta energy: -50.587 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: 2 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -578.500330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.500330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.778060 (E_RNA) where: Base-Base interactions energy: -431.202 where: short stacking energy: -166.785 Base-Backbone interact. energy: -0.292 local terms energy: -147.283456 where: bonds (distance) C4'-P energy: -21.869 bonds (distance) P-C4' energy: -19.520 flat angles C4'-P-C4' energy: -31.818 flat angles P-C4'-P energy: -22.058 tors. eta vs tors. theta energy: -52.019 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -564.585841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.585841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.804882 (E_RNA) where: Base-Base interactions energy: -423.604 where: short stacking energy: -159.586 Base-Backbone interact. energy: -0.001 local terms energy: -141.199920 where: bonds (distance) C4'-P energy: -23.833 bonds (distance) P-C4' energy: -19.417 flat angles C4'-P-C4' energy: -31.800 flat angles P-C4'-P energy: -18.254 tors. eta vs tors. theta energy: -47.896 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: 8, replica: 4 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -559.148909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.148909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.844132 (E_RNA) where: Base-Base interactions energy: -422.563 where: short stacking energy: -162.945 Base-Backbone interact. energy: -0.001 local terms energy: -137.280740 where: bonds (distance) C4'-P energy: -17.519 bonds (distance) P-C4' energy: -16.757 flat angles C4'-P-C4' energy: -32.795 flat angles P-C4'-P energy: -23.506 tors. eta vs tors. theta energy: -46.704 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -548.036241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.036241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.247630 (E_RNA) where: Base-Base interactions energy: -414.074 where: short stacking energy: -159.036 Base-Backbone interact. energy: -0.001 local terms energy: -134.172844 where: bonds (distance) C4'-P energy: -26.728 bonds (distance) P-C4' energy: -14.200 flat angles C4'-P-C4' energy: -25.815 flat angles P-C4'-P energy: -19.867 tors. eta vs tors. theta energy: -47.564 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -543.733505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.733505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.442080 (E_RNA) where: Base-Base interactions energy: -409.150 where: short stacking energy: -153.987 Base-Backbone interact. energy: -0.005 local terms energy: -135.287130 where: bonds (distance) C4'-P energy: -15.724 bonds (distance) P-C4' energy: -27.122 flat angles C4'-P-C4' energy: -23.275 flat angles P-C4'-P energy: -21.549 tors. eta vs tors. theta energy: -47.617 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: 1, replica: 1 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -608.760455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.760455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.985087 (E_RNA) where: Base-Base interactions energy: -437.759 where: short stacking energy: -168.256 Base-Backbone interact. energy: -0.000 local terms energy: -171.225963 where: bonds (distance) C4'-P energy: -30.204 bonds (distance) P-C4' energy: -29.823 flat angles C4'-P-C4' energy: -34.502 flat angles P-C4'-P energy: -25.839 tors. eta vs tors. theta energy: -50.858 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -603.760931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.760931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.233454 (E_RNA) where: Base-Base interactions energy: -437.863 where: short stacking energy: -170.153 Base-Backbone interact. energy: -0.279 local terms energy: -167.010397 where: bonds (distance) C4'-P energy: -26.528 bonds (distance) P-C4' energy: -33.354 flat angles C4'-P-C4' energy: -32.892 flat angles P-C4'-P energy: -22.718 tors. eta vs tors. theta energy: -51.519 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.920 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -595.434240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.434240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.658895 (E_RNA) where: Base-Base interactions energy: -424.803 where: short stacking energy: -167.946 Base-Backbone interact. energy: -0.044 local terms energy: -170.811819 where: bonds (distance) C4'-P energy: -31.019 bonds (distance) P-C4' energy: -30.236 flat angles C4'-P-C4' energy: -35.360 flat angles P-C4'-P energy: -22.911 tors. eta vs tors. theta energy: -51.286 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: 5 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -589.516358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.516358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.788293 (E_RNA) where: Base-Base interactions energy: -426.840 where: short stacking energy: -162.398 Base-Backbone interact. energy: -0.157 local terms energy: -162.867121 where: bonds (distance) C4'-P energy: -26.993 bonds (distance) P-C4' energy: -31.208 flat angles C4'-P-C4' energy: -29.553 flat angles P-C4'-P energy: -24.189 tors. eta vs tors. theta energy: -50.924 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -592.925562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.925562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.115256 (E_RNA) where: Base-Base interactions energy: -443.539 where: short stacking energy: -173.788 Base-Backbone interact. energy: -0.002 local terms energy: -149.574711 where: bonds (distance) C4'-P energy: -19.493 bonds (distance) P-C4' energy: -29.094 flat angles C4'-P-C4' energy: -26.947 flat angles P-C4'-P energy: -23.789 tors. eta vs tors. theta energy: -50.252 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -571.459206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.459206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.738153 (E_RNA) where: Base-Base interactions energy: -425.615 where: short stacking energy: -164.556 Base-Backbone interact. energy: -0.002 local terms energy: -146.121416 where: bonds (distance) C4'-P energy: -22.375 bonds (distance) P-C4' energy: -19.538 flat angles C4'-P-C4' energy: -32.122 flat angles P-C4'-P energy: -22.615 tors. eta vs tors. theta energy: -49.472 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -559.917429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.917429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.516023 (E_RNA) where: Base-Base interactions energy: -416.712 where: short stacking energy: -161.791 Base-Backbone interact. energy: -0.001 local terms energy: -143.802935 where: bonds (distance) C4'-P energy: -18.250 bonds (distance) P-C4' energy: -26.938 flat angles C4'-P-C4' energy: -30.129 flat angles P-C4'-P energy: -18.917 tors. eta vs tors. theta energy: -49.570 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: 9 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -560.793602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.793602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.946114 (E_RNA) where: Base-Base interactions energy: -415.637 where: short stacking energy: -153.043 Base-Backbone interact. energy: 3.238 local terms energy: -148.547459 where: bonds (distance) C4'-P energy: -23.283 bonds (distance) P-C4' energy: -27.511 flat angles C4'-P-C4' energy: -28.026 flat angles P-C4'-P energy: -22.077 tors. eta vs tors. theta energy: -47.650 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -554.406890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.406890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.677815 (E_RNA) where: Base-Base interactions energy: -415.693 where: short stacking energy: -156.201 Base-Backbone interact. energy: -0.003 local terms energy: -138.981216 where: bonds (distance) C4'-P energy: -24.159 bonds (distance) P-C4' energy: -23.941 flat angles C4'-P-C4' energy: -27.086 flat angles P-C4'-P energy: -16.686 tors. eta vs tors. theta energy: -47.110 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -553.540901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.540901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.241099 (E_RNA) where: Base-Base interactions energy: -398.960 where: short stacking energy: -149.252 Base-Backbone interact. energy: -0.042 local terms energy: -157.388474 where: bonds (distance) C4'-P energy: -26.342 bonds (distance) P-C4' energy: -25.863 flat angles C4'-P-C4' energy: -31.599 flat angles P-C4'-P energy: -22.395 tors. eta vs tors. theta energy: -51.189 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.149 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -608.383185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.383185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.553010 (E_RNA) where: Base-Base interactions energy: -442.898 where: short stacking energy: -172.493 Base-Backbone interact. energy: -0.157 local terms energy: -165.498154 where: bonds (distance) C4'-P energy: -32.096 bonds (distance) P-C4' energy: -30.365 flat angles C4'-P-C4' energy: -29.919 flat angles P-C4'-P energy: -24.385 tors. eta vs tors. theta energy: -48.734 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -601.325814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.325814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.463728 (E_RNA) where: Base-Base interactions energy: -440.912 where: short stacking energy: -169.529 Base-Backbone interact. energy: -0.001 local terms energy: -160.551280 where: bonds (distance) C4'-P energy: -26.976 bonds (distance) P-C4' energy: -27.084 flat angles C4'-P-C4' energy: -30.741 flat angles P-C4'-P energy: -25.289 tors. eta vs tors. theta energy: -50.461 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -594.641212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.641212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.791219 (E_RNA) where: Base-Base interactions energy: -429.982 where: short stacking energy: -163.879 Base-Backbone interact. energy: -0.014 local terms energy: -164.795487 where: bonds (distance) C4'-P energy: -27.717 bonds (distance) P-C4' energy: -30.449 flat angles C4'-P-C4' energy: -32.882 flat angles P-C4'-P energy: -23.315 tors. eta vs tors. theta energy: -50.433 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -591.780566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.780566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.978478 (E_RNA) where: Base-Base interactions energy: -436.434 where: short stacking energy: -170.515 Base-Backbone interact. energy: -0.002 local terms energy: -155.542854 where: bonds (distance) C4'-P energy: -29.560 bonds (distance) P-C4' energy: -21.267 flat angles C4'-P-C4' energy: -30.573 flat angles P-C4'-P energy: -24.389 tors. eta vs tors. theta energy: -49.754 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -584.688990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.688990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.773912 (E_RNA) where: Base-Base interactions energy: -432.213 where: short stacking energy: -163.262 Base-Backbone interact. energy: -0.002 local terms energy: -152.558797 where: bonds (distance) C4'-P energy: -20.699 bonds (distance) P-C4' energy: -29.521 flat angles C4'-P-C4' energy: -33.709 flat angles P-C4'-P energy: -19.034 tors. eta vs tors. theta energy: -49.596 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -575.739863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.739863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.018107 (E_RNA) where: Base-Base interactions energy: -421.672 where: short stacking energy: -161.486 Base-Backbone interact. energy: -0.002 local terms energy: -154.344345 where: bonds (distance) C4'-P energy: -22.239 bonds (distance) P-C4' energy: -28.190 flat angles C4'-P-C4' energy: -33.300 flat angles P-C4'-P energy: -23.811 tors. eta vs tors. theta energy: -46.804 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -570.691752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.691752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.884719 (E_RNA) where: Base-Base interactions energy: -417.037 where: short stacking energy: -161.011 Base-Backbone interact. energy: -0.003 local terms energy: -153.844549 where: bonds (distance) C4'-P energy: -29.232 bonds (distance) P-C4' energy: -26.523 flat angles C4'-P-C4' energy: -28.375 flat angles P-C4'-P energy: -20.856 tors. eta vs tors. theta energy: -48.859 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: 9 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -559.913184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.913184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.326354 (E_RNA) where: Base-Base interactions energy: -416.819 where: short stacking energy: -158.420 Base-Backbone interact. energy: 0.020 local terms energy: -143.527727 where: bonds (distance) C4'-P energy: -14.622 bonds (distance) P-C4' energy: -22.903 flat angles C4'-P-C4' energy: -30.562 flat angles P-C4'-P energy: -25.120 tors. eta vs tors. theta energy: -50.320 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -555.804808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.804808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.093584 (E_RNA) where: Base-Base interactions energy: -418.176 where: short stacking energy: -160.672 Base-Backbone interact. energy: -0.014 local terms energy: -137.903774 where: bonds (distance) C4'-P energy: -16.234 bonds (distance) P-C4' energy: -16.689 flat angles C4'-P-C4' energy: -31.418 flat angles P-C4'-P energy: -22.895 tors. eta vs tors. theta energy: -50.669 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -556.100182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.100182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.268523 (E_RNA) where: Base-Base interactions energy: -415.957 where: short stacking energy: -159.185 Base-Backbone interact. energy: -0.001 local terms energy: -140.310241 where: bonds (distance) C4'-P energy: -22.436 bonds (distance) P-C4' energy: -18.645 flat angles C4'-P-C4' energy: -30.959 flat angles P-C4'-P energy: -19.985 tors. eta vs tors. theta energy: -48.285 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -604.780379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.780379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.084398 (E_RNA) where: Base-Base interactions energy: -440.587 where: short stacking energy: -168.903 Base-Backbone interact. energy: -0.001 local terms energy: -164.497316 where: bonds (distance) C4'-P energy: -24.745 bonds (distance) P-C4' energy: -31.615 flat angles C4'-P-C4' energy: -31.742 flat angles P-C4'-P energy: -26.618 tors. eta vs tors. theta energy: -49.777 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -599.187495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.187495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.309797 (E_RNA) where: Base-Base interactions energy: -440.081 where: short stacking energy: -168.856 Base-Backbone interact. energy: -0.001 local terms energy: -159.227598 where: bonds (distance) C4'-P energy: -21.445 bonds (distance) P-C4' energy: -29.439 flat angles C4'-P-C4' energy: -34.707 flat angles P-C4'-P energy: -23.071 tors. eta vs tors. theta energy: -50.566 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: 8 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -594.474710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.474710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.877194 (E_RNA) where: Base-Base interactions energy: -436.899 where: short stacking energy: -168.382 Base-Backbone interact. energy: -0.004 local terms energy: -157.974295 where: bonds (distance) C4'-P energy: -28.656 bonds (distance) P-C4' energy: -19.977 flat angles C4'-P-C4' energy: -33.339 flat angles P-C4'-P energy: -26.513 tors. eta vs tors. theta energy: -49.489 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: 10 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -603.712577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.712577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.962664 (E_RNA) where: Base-Base interactions energy: -440.765 where: short stacking energy: -173.269 Base-Backbone interact. energy: -0.003 local terms energy: -163.194517 where: bonds (distance) C4'-P energy: -28.033 bonds (distance) P-C4' energy: -28.277 flat angles C4'-P-C4' energy: -32.686 flat angles P-C4'-P energy: -24.227 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: 5, replica: 4 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -584.010065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.010065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.430773 (E_RNA) where: Base-Base interactions energy: -430.643 where: short stacking energy: -165.109 Base-Backbone interact. energy: -0.240 local terms energy: -153.548244 where: bonds (distance) C4'-P energy: -24.722 bonds (distance) P-C4' energy: -28.380 flat angles C4'-P-C4' energy: -29.519 flat angles P-C4'-P energy: -20.479 tors. eta vs tors. theta energy: -50.448 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: 484 Temperature: 1.150000 Total energy: -578.874579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.874579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.264515 (E_RNA) where: Base-Base interactions energy: -429.147 where: short stacking energy: -163.782 Base-Backbone interact. energy: -0.000 local terms energy: -150.117191 where: bonds (distance) C4'-P energy: -19.689 bonds (distance) P-C4' energy: -24.275 flat angles C4'-P-C4' energy: -33.444 flat angles P-C4'-P energy: -23.692 tors. eta vs tors. theta energy: -49.017 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -567.866208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.866208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.296889 (E_RNA) where: Base-Base interactions energy: -430.351 where: short stacking energy: -162.256 Base-Backbone interact. energy: -0.001 local terms energy: -137.945059 where: bonds (distance) C4'-P energy: -23.012 bonds (distance) P-C4' energy: -17.367 flat angles C4'-P-C4' energy: -27.089 flat angles P-C4'-P energy: -21.237 tors. eta vs tors. theta energy: -49.240 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: 9 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -565.834980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.834980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.239202 (E_RNA) where: Base-Base interactions energy: -411.669 where: short stacking energy: -158.431 Base-Backbone interact. energy: -0.003 local terms energy: -154.567343 where: bonds (distance) C4'-P energy: -30.356 bonds (distance) P-C4' energy: -23.587 flat angles C4'-P-C4' energy: -29.597 flat angles P-C4'-P energy: -26.090 tors. eta vs tors. theta energy: -44.936 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: 6 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -551.745309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.745309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.083152 (E_RNA) where: Base-Base interactions energy: -411.712 where: short stacking energy: -156.427 Base-Backbone interact. energy: -0.009 local terms energy: -145.231230 where: bonds (distance) C4'-P energy: -25.919 bonds (distance) P-C4' energy: -22.068 flat angles C4'-P-C4' energy: -28.895 flat angles P-C4'-P energy: -19.746 tors. eta vs tors. theta energy: -48.603 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.870 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -545.770635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.770635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.264045 (E_RNA) where: Base-Base interactions energy: -408.517 where: short stacking energy: -156.520 Base-Backbone interact. energy: -0.010 local terms energy: -138.451573 where: bonds (distance) C4'-P energy: -13.008 bonds (distance) P-C4' energy: -26.416 flat angles C4'-P-C4' energy: -32.710 flat angles P-C4'-P energy: -18.225 tors. eta vs tors. theta energy: -48.093 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.715 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -604.294291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.294291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.551696 (E_RNA) where: Base-Base interactions energy: -440.027 where: short stacking energy: -174.562 Base-Backbone interact. energy: -0.280 local terms energy: -164.245566 where: bonds (distance) C4'-P energy: -31.584 bonds (distance) P-C4' energy: -30.674 flat angles C4'-P-C4' energy: -29.281 flat angles P-C4'-P energy: -25.695 tors. eta vs tors. theta energy: -47.011 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -594.853488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.853488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.938653 (E_RNA) where: Base-Base interactions energy: -440.810 where: short stacking energy: -166.775 Base-Backbone interact. energy: -0.002 local terms energy: -154.126563 where: bonds (distance) C4'-P energy: -22.157 bonds (distance) P-C4' energy: -29.578 flat angles C4'-P-C4' energy: -32.506 flat angles P-C4'-P energy: -20.228 tors. eta vs tors. theta energy: -49.658 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -597.752583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.752583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.144316 (E_RNA) where: Base-Base interactions energy: -438.764 where: short stacking energy: -172.704 Base-Backbone interact. energy: -0.049 local terms energy: -159.331763 where: bonds (distance) C4'-P energy: -24.399 bonds (distance) P-C4' energy: -27.951 flat angles C4'-P-C4' energy: -33.077 flat angles P-C4'-P energy: -24.304 tors. eta vs tors. theta energy: -49.601 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -599.560027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.560027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.850979 (E_RNA) where: Base-Base interactions energy: -439.562 where: short stacking energy: -169.631 Base-Backbone interact. energy: -0.000 local terms energy: -161.300462 where: bonds (distance) C4'-P energy: -21.957 bonds (distance) P-C4' energy: -24.313 flat angles C4'-P-C4' energy: -34.210 flat angles P-C4'-P energy: -29.682 tors. eta vs tors. theta energy: -51.138 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.012 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -587.438345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.438345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.897812 (E_RNA) where: Base-Base interactions energy: -434.689 where: short stacking energy: -167.971 Base-Backbone interact. energy: -0.009 local terms energy: -153.200051 where: bonds (distance) C4'-P energy: -22.293 bonds (distance) P-C4' energy: -23.725 flat angles C4'-P-C4' energy: -34.658 flat angles P-C4'-P energy: -20.719 tors. eta vs tors. theta energy: -51.806 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -578.157908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.157908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.290493 (E_RNA) where: Base-Base interactions energy: -431.966 where: short stacking energy: -166.100 Base-Backbone interact. energy: -0.212 local terms energy: -146.112663 where: bonds (distance) C4'-P energy: -27.216 bonds (distance) P-C4' energy: -22.259 flat angles C4'-P-C4' energy: -27.141 flat angles P-C4'-P energy: -19.794 tors. eta vs tors. theta energy: -49.703 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: 485 Temperature: 1.200000 Total energy: -568.727448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.727448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.828366 (E_RNA) where: Base-Base interactions energy: -422.294 where: short stacking energy: -165.295 Base-Backbone interact. energy: -0.006 local terms energy: -146.527567 where: bonds (distance) C4'-P energy: -21.540 bonds (distance) P-C4' energy: -30.596 flat angles C4'-P-C4' energy: -28.981 flat angles P-C4'-P energy: -16.551 tors. eta vs tors. theta energy: -48.859 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: 8, replica: 6 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -564.648322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.648322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.223205 (E_RNA) where: Base-Base interactions energy: -428.217 where: short stacking energy: -160.877 Base-Backbone interact. energy: -0.007 local terms energy: -139.648355 where: bonds (distance) C4'-P energy: -17.252 bonds (distance) P-C4' energy: -22.597 flat angles C4'-P-C4' energy: -30.893 flat angles P-C4'-P energy: -21.164 tors. eta vs tors. theta energy: -47.742 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.649 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -558.797787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.797787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.066985 (E_RNA) where: Base-Base interactions energy: -412.436 where: short stacking energy: -159.610 Base-Backbone interact. energy: -0.037 local terms energy: -146.594202 where: bonds (distance) C4'-P energy: -20.830 bonds (distance) P-C4' energy: -26.689 flat angles C4'-P-C4' energy: -29.101 flat angles P-C4'-P energy: -22.090 tors. eta vs tors. theta energy: -47.885 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: 10, replica: 3 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -557.265877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.265877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.912388 (E_RNA) where: Base-Base interactions energy: -410.803 where: short stacking energy: -156.480 Base-Backbone interact. energy: -0.002 local terms energy: -147.107981 where: bonds (distance) C4'-P energy: -21.647 bonds (distance) P-C4' energy: -21.854 flat angles C4'-P-C4' energy: -32.696 flat angles P-C4'-P energy: -20.846 tors. eta vs tors. theta energy: -50.065 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -598.045369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.045369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.386316 (E_RNA) where: Base-Base interactions energy: -447.558 where: short stacking energy: -173.110 Base-Backbone interact. energy: -0.029 local terms energy: -150.799202 where: bonds (distance) C4'-P energy: -29.340 bonds (distance) P-C4' energy: -23.126 flat angles C4'-P-C4' energy: -28.474 flat angles P-C4'-P energy: -21.278 tors. eta vs tors. theta energy: -48.582 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: 1 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -598.638262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.638262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.889603 (E_RNA) where: Base-Base interactions energy: -444.277 where: short stacking energy: -171.059 Base-Backbone interact. energy: -0.005 local terms energy: -154.607129 where: bonds (distance) C4'-P energy: -29.442 bonds (distance) P-C4' energy: -21.647 flat angles C4'-P-C4' energy: -32.980 flat angles P-C4'-P energy: -21.395 tors. eta vs tors. theta energy: -49.143 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: 486 Temperature: 1.000000 Total energy: -596.260157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.260157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.446604 (E_RNA) where: Base-Base interactions energy: -433.581 where: short stacking energy: -167.017 Base-Backbone interact. energy: -0.000 local terms energy: -162.864982 where: bonds (distance) C4'-P energy: -27.943 bonds (distance) P-C4' energy: -31.087 flat angles C4'-P-C4' energy: -31.878 flat angles P-C4'-P energy: -21.378 tors. eta vs tors. theta energy: -50.579 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -583.936729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.936729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.227107 (E_RNA) where: Base-Base interactions energy: -425.564 where: short stacking energy: -162.593 Base-Backbone interact. energy: -0.002 local terms energy: -158.661786 where: bonds (distance) C4'-P energy: -29.026 bonds (distance) P-C4' energy: -26.748 flat angles C4'-P-C4' energy: -31.471 flat angles P-C4'-P energy: -24.770 tors. eta vs tors. theta energy: -46.647 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: 2 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -590.598680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.598680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.814769 (E_RNA) where: Base-Base interactions energy: -429.287 where: short stacking energy: -165.175 Base-Backbone interact. energy: -0.002 local terms energy: -161.525545 where: bonds (distance) C4'-P energy: -31.015 bonds (distance) P-C4' energy: -25.355 flat angles C4'-P-C4' energy: -32.859 flat angles P-C4'-P energy: -24.642 tors. eta vs tors. theta energy: -47.654 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -578.562539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.562539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.804898 (E_RNA) where: Base-Base interactions energy: -432.077 where: short stacking energy: -167.693 Base-Backbone interact. energy: -0.002 local terms energy: -146.725125 where: bonds (distance) C4'-P energy: -21.209 bonds (distance) P-C4' energy: -24.538 flat angles C4'-P-C4' energy: -28.776 flat angles P-C4'-P energy: -22.803 tors. eta vs tors. theta energy: -49.399 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -560.103104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.103104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.315757 (E_RNA) where: Base-Base interactions energy: -410.326 where: short stacking energy: -156.848 Base-Backbone interact. energy: -0.002 local terms energy: -151.112968 where: bonds (distance) C4'-P energy: -25.387 bonds (distance) P-C4' energy: -27.340 flat angles C4'-P-C4' energy: -29.687 flat angles P-C4'-P energy: -25.277 tors. eta vs tors. theta energy: -43.421 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.125 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -567.623848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.623848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.978491 (E_RNA) where: Base-Base interactions energy: -425.311 where: short stacking energy: -163.268 Base-Backbone interact. energy: -0.001 local terms energy: -142.747046 where: bonds (distance) C4'-P energy: -22.545 bonds (distance) P-C4' energy: -26.837 flat angles C4'-P-C4' energy: -24.419 flat angles P-C4'-P energy: -20.390 tors. eta vs tors. theta energy: -48.555 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -546.451891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.451891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.330973 (E_RNA) where: Base-Base interactions energy: -396.134 where: short stacking energy: -148.299 Base-Backbone interact. energy: -0.002 local terms energy: -151.195164 where: bonds (distance) C4'-P energy: -22.345 bonds (distance) P-C4' energy: -26.510 flat angles C4'-P-C4' energy: -29.406 flat angles P-C4'-P energy: -23.818 tors. eta vs tors. theta energy: -49.115 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -544.926161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.926161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.203912 (E_RNA) where: Base-Base interactions energy: -398.816 where: short stacking energy: -151.307 Base-Backbone interact. energy: -0.088 local terms energy: -147.043596 where: bonds (distance) C4'-P energy: -29.046 bonds (distance) P-C4' energy: -25.336 flat angles C4'-P-C4' energy: -27.564 flat angles P-C4'-P energy: -18.452 tors. eta vs tors. theta energy: -46.646 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.743 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -601.145799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.145799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.525377 (E_RNA) where: Base-Base interactions energy: -437.636 where: short stacking energy: -169.026 Base-Backbone interact. energy: -0.000 local terms energy: -163.888656 where: bonds (distance) C4'-P energy: -32.680 bonds (distance) P-C4' energy: -27.437 flat angles C4'-P-C4' energy: -33.549 flat angles P-C4'-P energy: -21.522 tors. eta vs tors. theta energy: -48.701 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -602.774880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.774880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.006520 (E_RNA) where: Base-Base interactions energy: -439.235 where: short stacking energy: -172.046 Base-Backbone interact. energy: -0.008 local terms energy: -163.763833 where: bonds (distance) C4'-P energy: -27.646 bonds (distance) P-C4' energy: -30.114 flat angles C4'-P-C4' energy: -32.184 flat angles P-C4'-P energy: -22.881 tors. eta vs tors. theta energy: -50.939 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -602.843257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.843257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.938740 (E_RNA) where: Base-Base interactions energy: -445.439 where: short stacking energy: -176.414 Base-Backbone interact. energy: -0.002 local terms energy: -157.497533 where: bonds (distance) C4'-P energy: -26.079 bonds (distance) P-C4' energy: -22.980 flat angles C4'-P-C4' energy: -31.675 flat angles P-C4'-P energy: -25.504 tors. eta vs tors. theta energy: -51.259 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -594.585526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.585526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.016954 (E_RNA) where: Base-Base interactions energy: -430.718 where: short stacking energy: -172.074 Base-Backbone interact. energy: -0.042 local terms energy: -164.423764 where: bonds (distance) C4'-P energy: -26.885 bonds (distance) P-C4' energy: -29.248 flat angles C4'-P-C4' energy: -30.774 flat angles P-C4'-P energy: -26.199 tors. eta vs tors. theta energy: -51.318 Dist. restrs. and SS energy: 0.431 (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: 2 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -580.131979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.131979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.473231 (E_RNA) where: Base-Base interactions energy: -428.975 where: short stacking energy: -162.884 Base-Backbone interact. energy: -0.049 local terms energy: -151.449478 where: bonds (distance) C4'-P energy: -27.217 bonds (distance) P-C4' energy: -23.493 flat angles C4'-P-C4' energy: -28.522 flat angles P-C4'-P energy: -22.681 tors. eta vs tors. theta energy: -49.537 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: 6 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -579.708897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.708897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.941341 (E_RNA) where: Base-Base interactions energy: -432.618 where: short stacking energy: -165.612 Base-Backbone interact. energy: -0.001 local terms energy: -148.317521 where: bonds (distance) C4'-P energy: -22.498 bonds (distance) P-C4' energy: -28.592 flat angles C4'-P-C4' energy: -30.746 flat angles P-C4'-P energy: -19.457 tors. eta vs tors. theta energy: -47.025 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.996 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -568.077499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.077499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.425114 (E_RNA) where: Base-Base interactions energy: -419.234 where: short stacking energy: -160.810 Base-Backbone interact. energy: -0.021 local terms energy: -149.212512 where: bonds (distance) C4'-P energy: -26.287 bonds (distance) P-C4' energy: -28.625 flat angles C4'-P-C4' energy: -25.415 flat angles P-C4'-P energy: -20.833 tors. eta vs tors. theta energy: -48.053 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -553.844069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.844069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.215198 (E_RNA) where: Base-Base interactions energy: -411.769 where: short stacking energy: -156.112 Base-Backbone interact. energy: -0.002 local terms energy: -142.444388 where: bonds (distance) C4'-P energy: -23.766 bonds (distance) P-C4' energy: -22.774 flat angles C4'-P-C4' energy: -28.156 flat angles P-C4'-P energy: -19.281 tors. eta vs tors. theta energy: -48.467 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -561.301643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.301643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.662445 (E_RNA) where: Base-Base interactions energy: -415.775 where: short stacking energy: -158.723 Base-Backbone interact. energy: -0.001 local terms energy: -146.499703 where: bonds (distance) C4'-P energy: -22.007 bonds (distance) P-C4' energy: -22.646 flat angles C4'-P-C4' energy: -29.309 flat angles P-C4'-P energy: -22.727 tors. eta vs tors. theta energy: -49.810 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.614 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -536.494541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.494541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.864859 (E_RNA) where: Base-Base interactions energy: -411.318 where: short stacking energy: -157.346 Base-Backbone interact. energy: -0.599 local terms energy: -125.062005 where: bonds (distance) C4'-P energy: -19.615 bonds (distance) P-C4' energy: -15.647 flat angles C4'-P-C4' energy: -24.806 flat angles P-C4'-P energy: -18.633 tors. eta vs tors. theta energy: -46.362 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -608.227976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.227976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.565269 (E_RNA) where: Base-Base interactions energy: -443.692 where: short stacking energy: -171.454 Base-Backbone interact. energy: -0.005 local terms energy: -164.868440 where: bonds (distance) C4'-P energy: -27.828 bonds (distance) P-C4' energy: -28.790 flat angles C4'-P-C4' energy: -33.403 flat angles P-C4'-P energy: -23.461 tors. eta vs tors. theta energy: -51.386 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: 488 Temperature: 0.950000 Total energy: -603.375925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.375925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.583970 (E_RNA) where: Base-Base interactions energy: -439.946 where: short stacking energy: -168.454 Base-Backbone interact. energy: -0.001 local terms energy: -163.636875 where: bonds (distance) C4'-P energy: -31.311 bonds (distance) P-C4' energy: -29.444 flat angles C4'-P-C4' energy: -32.036 flat angles P-C4'-P energy: -19.784 tors. eta vs tors. theta energy: -51.062 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -600.322206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.322206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.388372 (E_RNA) where: Base-Base interactions energy: -440.897 where: short stacking energy: -170.228 Base-Backbone interact. energy: 0.221 local terms energy: -159.711969 where: bonds (distance) C4'-P energy: -29.820 bonds (distance) P-C4' energy: -18.724 flat angles C4'-P-C4' energy: -36.224 flat angles P-C4'-P energy: -24.016 tors. eta vs tors. theta energy: -50.928 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: 4 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -598.872191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.872191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.132151 (E_RNA) where: Base-Base interactions energy: -437.689 where: short stacking energy: -176.030 Base-Backbone interact. energy: -0.000 local terms energy: -161.799342 where: bonds (distance) C4'-P energy: -27.834 bonds (distance) P-C4' energy: -24.062 flat angles C4'-P-C4' energy: -30.828 flat angles P-C4'-P energy: -26.683 tors. eta vs tors. theta energy: -52.392 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.357 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -584.963289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.963289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.290525 (E_RNA) where: Base-Base interactions energy: -423.610 where: short stacking energy: -160.113 Base-Backbone interact. energy: -0.160 local terms energy: -161.521155 where: bonds (distance) C4'-P energy: -24.086 bonds (distance) P-C4' energy: -30.603 flat angles C4'-P-C4' energy: -31.365 flat angles P-C4'-P energy: -26.129 tors. eta vs tors. theta energy: -49.338 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: 2 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -581.685170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.685170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.947440 (E_RNA) where: Base-Base interactions energy: -426.709 where: short stacking energy: -167.568 Base-Backbone interact. energy: -0.001 local terms energy: -155.237545 where: bonds (distance) C4'-P energy: -29.807 bonds (distance) P-C4' energy: -19.848 flat angles C4'-P-C4' energy: -32.677 flat angles P-C4'-P energy: -24.011 tors. eta vs tors. theta energy: -48.895 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: 9 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -575.483891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.483891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.064919 (E_RNA) where: Base-Base interactions energy: -425.834 where: short stacking energy: -165.560 Base-Backbone interact. energy: -0.003 local terms energy: -150.228330 where: bonds (distance) C4'-P energy: -18.607 bonds (distance) P-C4' energy: -28.911 flat angles C4'-P-C4' energy: -30.614 flat angles P-C4'-P energy: -22.065 tors. eta vs tors. theta energy: -50.031 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -554.475482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.475482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.691934 (E_RNA) where: Base-Base interactions energy: -419.491 where: short stacking energy: -157.503 Base-Backbone interact. energy: -0.022 local terms energy: -136.191211 where: bonds (distance) C4'-P energy: -19.325 bonds (distance) P-C4' energy: -23.530 flat angles C4'-P-C4' energy: -29.150 flat angles P-C4'-P energy: -18.033 tors. eta vs tors. theta energy: -46.154 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.012 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -542.453378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.453378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.021799 (E_RNA) where: Base-Base interactions energy: -402.582 where: short stacking energy: -152.645 Base-Backbone interact. energy: -0.002 local terms energy: -141.405347 where: bonds (distance) C4'-P energy: -19.793 bonds (distance) P-C4' energy: -30.091 flat angles C4'-P-C4' energy: -27.658 flat angles P-C4'-P energy: -22.194 tors. eta vs tors. theta energy: -41.669 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.967 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -546.681364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.681364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.921455 (E_RNA) where: Base-Base interactions energy: -415.765 where: short stacking energy: -154.405 Base-Backbone interact. energy: -0.008 local terms energy: -134.645548 where: bonds (distance) C4'-P energy: -18.607 bonds (distance) P-C4' energy: -18.405 flat angles C4'-P-C4' energy: -26.542 flat angles P-C4'-P energy: -21.358 tors. eta vs tors. theta energy: -49.734 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.497 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -600.217677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.217677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.413262 (E_RNA) where: Base-Base interactions energy: -436.596 where: short stacking energy: -167.989 Base-Backbone interact. energy: -0.513 local terms energy: -163.304843 where: bonds (distance) C4'-P energy: -27.906 bonds (distance) P-C4' energy: -31.739 flat angles C4'-P-C4' energy: -32.209 flat angles P-C4'-P energy: -24.104 tors. eta vs tors. theta energy: -47.348 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: 7 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -603.357322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.357322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.451276 (E_RNA) where: Base-Base interactions energy: -443.247 where: short stacking energy: -173.427 Base-Backbone interact. energy: -0.292 local terms energy: -159.911913 where: bonds (distance) C4'-P energy: -29.121 bonds (distance) P-C4' energy: -28.199 flat angles C4'-P-C4' energy: -29.298 flat angles P-C4'-P energy: -20.971 tors. eta vs tors. theta energy: -52.323 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -600.622867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.622867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.038390 (E_RNA) where: Base-Base interactions energy: -437.855 where: short stacking energy: -169.314 Base-Backbone interact. energy: -0.001 local terms energy: -163.182624 where: bonds (distance) C4'-P energy: -29.713 bonds (distance) P-C4' energy: -32.697 flat angles C4'-P-C4' energy: -28.039 flat angles P-C4'-P energy: -22.547 tors. eta vs tors. theta energy: -50.185 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -593.549649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.549649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.185695 (E_RNA) where: Base-Base interactions energy: -434.118 where: short stacking energy: -168.179 Base-Backbone interact. energy: -0.001 local terms energy: -160.818702 where: bonds (distance) C4'-P energy: -22.270 bonds (distance) P-C4' energy: -30.022 flat angles C4'-P-C4' energy: -33.860 flat angles P-C4'-P energy: -24.917 tors. eta vs tors. theta energy: -49.749 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.752 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -592.016687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.016687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.608360 (E_RNA) where: Base-Base interactions energy: -423.452 where: short stacking energy: -164.668 Base-Backbone interact. energy: -0.000 local terms energy: -169.624252 where: bonds (distance) C4'-P energy: -29.086 bonds (distance) P-C4' energy: -25.996 flat angles C4'-P-C4' energy: -35.360 flat angles P-C4'-P energy: -27.606 tors. eta vs tors. theta energy: -51.575 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.468 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -579.478259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.478259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.640289 (E_RNA) where: Base-Base interactions energy: -428.342 where: short stacking energy: -165.429 Base-Backbone interact. energy: -0.157 local terms energy: -151.141519 where: bonds (distance) C4'-P energy: -24.052 bonds (distance) P-C4' energy: -25.705 flat angles C4'-P-C4' energy: -29.235 flat angles P-C4'-P energy: -23.586 tors. eta vs tors. theta energy: -48.564 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: 9 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -567.749859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.749859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.918885 (E_RNA) where: Base-Base interactions energy: -423.768 where: short stacking energy: -162.387 Base-Backbone interact. energy: -0.006 local terms energy: -144.145154 where: bonds (distance) C4'-P energy: -24.501 bonds (distance) P-C4' energy: -24.409 flat angles C4'-P-C4' energy: -28.129 flat angles P-C4'-P energy: -18.320 tors. eta vs tors. theta energy: -48.787 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -575.183259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.183259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.560722 (E_RNA) where: Base-Base interactions energy: -424.786 where: short stacking energy: -164.401 Base-Backbone interact. energy: -0.215 local terms energy: -150.656161 where: bonds (distance) C4'-P energy: -22.430 bonds (distance) P-C4' energy: -27.476 flat angles C4'-P-C4' energy: -26.743 flat angles P-C4'-P energy: -21.986 tors. eta vs tors. theta energy: -52.022 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -549.104728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.104728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.707009 (E_RNA) where: Base-Base interactions energy: -412.530 where: short stacking energy: -152.114 Base-Backbone interact. energy: -0.001 local terms energy: -137.882874 where: bonds (distance) C4'-P energy: -22.926 bonds (distance) P-C4' energy: -16.299 flat angles C4'-P-C4' energy: -29.897 flat angles P-C4'-P energy: -19.024 tors. eta vs tors. theta energy: -49.737 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.707 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -547.506009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.506009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.720606 (E_RNA) where: Base-Base interactions energy: -410.537 where: short stacking energy: -149.721 Base-Backbone interact. energy: -0.591 local terms energy: -140.692365 where: bonds (distance) C4'-P energy: -20.878 bonds (distance) P-C4' energy: -25.405 flat angles C4'-P-C4' energy: -23.652 flat angles P-C4'-P energy: -24.166 tors. eta vs tors. theta energy: -46.591 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.100 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -613.175866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.175866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.249147 (E_RNA) where: Base-Base interactions energy: -449.250 where: short stacking energy: -175.553 Base-Backbone interact. energy: -0.239 local terms energy: -163.759886 where: bonds (distance) C4'-P energy: -29.286 bonds (distance) P-C4' energy: -31.368 flat angles C4'-P-C4' energy: -32.099 flat angles P-C4'-P energy: -20.608 tors. eta vs tors. theta energy: -50.399 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: 7 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -607.182916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.182916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.306900 (E_RNA) where: Base-Base interactions energy: -445.500 where: short stacking energy: -174.128 Base-Backbone interact. energy: -0.004 local terms energy: -161.802906 where: bonds (distance) C4'-P energy: -27.643 bonds (distance) P-C4' energy: -26.594 flat angles C4'-P-C4' energy: -34.838 flat angles P-C4'-P energy: -22.490 tors. eta vs tors. theta energy: -50.238 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: 6 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -600.006659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.006659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.455295 (E_RNA) where: Base-Base interactions energy: -433.549 where: short stacking energy: -168.935 Base-Backbone interact. energy: -0.003 local terms energy: -167.816127 where: bonds (distance) C4'-P energy: -27.837 bonds (distance) P-C4' energy: -28.322 flat angles C4'-P-C4' energy: -33.328 flat angles P-C4'-P energy: -27.748 tors. eta vs tors. theta energy: -50.581 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.912 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -588.008580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.008580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.059595 (E_RNA) where: Base-Base interactions energy: -436.678 where: short stacking energy: -168.359 Base-Backbone interact. energy: -0.001 local terms energy: -151.380327 where: bonds (distance) C4'-P energy: -24.056 bonds (distance) P-C4' energy: -23.684 flat angles C4'-P-C4' energy: -28.377 flat angles P-C4'-P energy: -24.082 tors. eta vs tors. theta energy: -51.182 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: 5, replica: 4 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -582.505096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.505096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.940270 (E_RNA) where: Base-Base interactions energy: -425.460 where: short stacking energy: -167.952 Base-Backbone interact. energy: -0.002 local terms energy: -157.478499 where: bonds (distance) C4'-P energy: -30.453 bonds (distance) P-C4' energy: -25.460 flat angles C4'-P-C4' energy: -29.445 flat angles P-C4'-P energy: -22.823 tors. eta vs tors. theta energy: -49.298 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: 6, replica: 2 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -579.722169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.722169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.983816 (E_RNA) where: Base-Base interactions energy: -429.044 where: short stacking energy: -165.311 Base-Backbone interact. energy: -0.005 local terms energy: -150.935319 where: bonds (distance) C4'-P energy: -24.895 bonds (distance) P-C4' energy: -23.204 flat angles C4'-P-C4' energy: -29.302 flat angles P-C4'-P energy: -24.565 tors. eta vs tors. theta energy: -48.969 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: 10 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -576.668634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.668634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.667215 (E_RNA) where: Base-Base interactions energy: -413.535 where: short stacking energy: -162.359 Base-Backbone interact. energy: -0.004 local terms energy: -164.210069 where: bonds (distance) C4'-P energy: -23.872 bonds (distance) P-C4' energy: -29.199 flat angles C4'-P-C4' energy: -31.884 flat angles P-C4'-P energy: -28.466 tors. eta vs tors. theta energy: -50.788 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -561.146889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.146889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.444691 (E_RNA) where: Base-Base interactions energy: -425.522 where: short stacking energy: -160.884 Base-Backbone interact. energy: -0.001 local terms energy: -135.921659 where: bonds (distance) C4'-P energy: -18.393 bonds (distance) P-C4' energy: -18.894 flat angles C4'-P-C4' energy: -27.901 flat angles P-C4'-P energy: -22.551 tors. eta vs tors. theta energy: -48.184 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -570.933602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.933602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.146811 (E_RNA) where: Base-Base interactions energy: -424.294 where: short stacking energy: -160.297 Base-Backbone interact. energy: -0.004 local terms energy: -146.848100 where: bonds (distance) C4'-P energy: -18.549 bonds (distance) P-C4' energy: -24.999 flat angles C4'-P-C4' energy: -31.721 flat angles P-C4'-P energy: -22.404 tors. eta vs tors. theta energy: -49.176 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: 10, replica: 5 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -553.847332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.847332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.375351 (E_RNA) where: Base-Base interactions energy: -403.252 where: short stacking energy: -151.728 Base-Backbone interact. energy: -0.581 local terms energy: -150.542394 where: bonds (distance) C4'-P energy: -26.384 bonds (distance) P-C4' energy: -27.376 flat angles C4'-P-C4' energy: -27.963 flat angles P-C4'-P energy: -21.056 tors. eta vs tors. theta energy: -47.763 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: 1, replica: 8 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -611.300656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.300656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.384128 (E_RNA) where: Base-Base interactions energy: -447.300 where: short stacking energy: -175.206 Base-Backbone interact. energy: -0.001 local terms energy: -164.082805 where: bonds (distance) C4'-P energy: -25.548 bonds (distance) P-C4' energy: -29.919 flat angles C4'-P-C4' energy: -33.422 flat angles P-C4'-P energy: -24.356 tors. eta vs tors. theta energy: -50.838 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -603.244853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.244853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.387861 (E_RNA) where: Base-Base interactions energy: -442.307 where: short stacking energy: -168.828 Base-Backbone interact. energy: -0.000 local terms energy: -162.110718 where: bonds (distance) C4'-P energy: -20.062 bonds (distance) P-C4' energy: -30.821 flat angles C4'-P-C4' energy: -32.609 flat angles P-C4'-P energy: -25.172 tors. eta vs tors. theta energy: -53.447 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.031 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -594.715531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.715531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.894008 (E_RNA) where: Base-Base interactions energy: -442.197 where: short stacking energy: -167.123 Base-Backbone interact. energy: -0.239 local terms energy: -152.457963 where: bonds (distance) C4'-P energy: -29.107 bonds (distance) P-C4' energy: -26.088 flat angles C4'-P-C4' energy: -30.297 flat angles P-C4'-P energy: -17.743 tors. eta vs tors. theta energy: -49.223 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -598.183433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.183433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.210386 (E_RNA) where: Base-Base interactions energy: -437.465 where: short stacking energy: -164.383 Base-Backbone interact. energy: -0.289 local terms energy: -160.456689 where: bonds (distance) C4'-P energy: -20.401 bonds (distance) P-C4' energy: -29.208 flat angles C4'-P-C4' energy: -34.533 flat angles P-C4'-P energy: -24.498 tors. eta vs tors. theta energy: -51.817 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: 5, replica: 4 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -570.531198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.531198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.796216 (E_RNA) where: Base-Base interactions energy: -427.020 where: short stacking energy: -167.796 Base-Backbone interact. energy: -0.006 local terms energy: -143.770321 where: bonds (distance) C4'-P energy: -24.286 bonds (distance) P-C4' energy: -27.185 flat angles C4'-P-C4' energy: -28.682 flat angles P-C4'-P energy: -15.468 tors. eta vs tors. theta energy: -48.150 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -570.499335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.499335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.829611 (E_RNA) where: Base-Base interactions energy: -421.785 where: short stacking energy: -163.122 Base-Backbone interact. energy: -0.003 local terms energy: -149.042234 where: bonds (distance) C4'-P energy: -22.082 bonds (distance) P-C4' energy: -24.573 flat angles C4'-P-C4' energy: -34.276 flat angles P-C4'-P energy: -22.881 tors. eta vs tors. theta energy: -45.231 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -573.223184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.223184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.915448 (E_RNA) where: Base-Base interactions energy: -426.024 where: short stacking energy: -166.821 Base-Backbone interact. energy: -0.005 local terms energy: -147.886902 where: bonds (distance) C4'-P energy: -25.083 bonds (distance) P-C4' energy: -15.405 flat angles C4'-P-C4' energy: -34.345 flat angles P-C4'-P energy: -23.270 tors. eta vs tors. theta energy: -49.784 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -556.206407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.206407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.741396 (E_RNA) where: Base-Base interactions energy: -413.494 where: short stacking energy: -162.401 Base-Backbone interact. energy: -0.023 local terms energy: -143.224035 where: bonds (distance) C4'-P energy: -18.405 bonds (distance) P-C4' energy: -24.434 flat angles C4'-P-C4' energy: -32.183 flat angles P-C4'-P energy: -21.257 tors. eta vs tors. theta energy: -46.945 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: 9, replica: 3 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -569.457042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.457042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.515224 (E_RNA) where: Base-Base interactions energy: -417.459 where: short stacking energy: -159.795 Base-Backbone interact. energy: -0.000 local terms energy: -152.055765 where: bonds (distance) C4'-P energy: -22.609 bonds (distance) P-C4' energy: -28.317 flat angles C4'-P-C4' energy: -27.804 flat angles P-C4'-P energy: -25.782 tors. eta vs tors. theta energy: -47.544 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -539.085792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.085792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.263686 (E_RNA) where: Base-Base interactions energy: -408.914 where: short stacking energy: -151.926 Base-Backbone interact. energy: -0.133 local terms energy: -133.321072 where: bonds (distance) C4'-P energy: -15.917 bonds (distance) P-C4' energy: -17.574 flat angles C4'-P-C4' energy: -29.505 flat angles P-C4'-P energy: -22.337 tors. eta vs tors. theta energy: -47.989 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.104 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -611.058079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.058079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.152653 (E_RNA) where: Base-Base interactions energy: -446.970 where: short stacking energy: -172.888 Base-Backbone interact. energy: -0.000 local terms energy: -164.182383 where: bonds (distance) C4'-P energy: -23.331 bonds (distance) P-C4' energy: -28.994 flat angles C4'-P-C4' energy: -34.047 flat angles P-C4'-P energy: -27.806 tors. eta vs tors. theta energy: -50.005 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -606.432888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.432888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.703255 (E_RNA) where: Base-Base interactions energy: -447.318 where: short stacking energy: -172.897 Base-Backbone interact. energy: -0.000 local terms energy: -159.642466 where: bonds (distance) C4'-P energy: -23.514 bonds (distance) P-C4' energy: -28.454 flat angles C4'-P-C4' energy: -33.960 flat angles P-C4'-P energy: -23.893 tors. eta vs tors. theta energy: -49.821 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -609.093508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.093508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.293716 (E_RNA) where: Base-Base interactions energy: -436.913 where: short stacking energy: -165.095 Base-Backbone interact. energy: -0.000 local terms energy: -172.380146 where: bonds (distance) C4'-P energy: -30.999 bonds (distance) P-C4' energy: -31.387 flat angles C4'-P-C4' energy: -33.396 flat angles P-C4'-P energy: -25.571 tors. eta vs tors. theta energy: -51.027 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -599.247276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.247276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.358984 (E_RNA) where: Base-Base interactions energy: -436.925 where: short stacking energy: -169.179 Base-Backbone interact. energy: 1.863 local terms energy: -164.297701 where: bonds (distance) C4'-P energy: -27.674 bonds (distance) P-C4' energy: -25.900 flat angles C4'-P-C4' energy: -31.802 flat angles P-C4'-P energy: -26.530 tors. eta vs tors. theta energy: -52.392 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -572.799595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.799595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.009164 (E_RNA) where: Base-Base interactions energy: -419.104 where: short stacking energy: -161.634 Base-Backbone interact. energy: -0.002 local terms energy: -154.200510 where: bonds (distance) C4'-P energy: -26.015 bonds (distance) P-C4' energy: -25.495 flat angles C4'-P-C4' energy: -32.060 flat angles P-C4'-P energy: -22.767 tors. eta vs tors. theta energy: -47.863 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.297 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -581.635074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.635074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.803318 (E_RNA) where: Base-Base interactions energy: -433.200 where: short stacking energy: -164.534 Base-Backbone interact. energy: -0.293 local terms energy: -148.310464 where: bonds (distance) C4'-P energy: -25.037 bonds (distance) P-C4' energy: -21.327 flat angles C4'-P-C4' energy: -29.935 flat angles P-C4'-P energy: -20.311 tors. eta vs tors. theta energy: -51.701 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: 9 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -572.666992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.666992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.790153 (E_RNA) where: Base-Base interactions energy: -427.023 where: short stacking energy: -163.182 Base-Backbone interact. energy: -0.005 local terms energy: -145.762207 where: bonds (distance) C4'-P energy: -24.156 bonds (distance) P-C4' energy: -23.228 flat angles C4'-P-C4' energy: -29.359 flat angles P-C4'-P energy: -20.779 tors. eta vs tors. theta energy: -48.240 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -557.647728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.647728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.124928 (E_RNA) where: Base-Base interactions energy: -409.755 where: short stacking energy: -158.589 Base-Backbone interact. energy: 3.135 local terms energy: -151.504804 where: bonds (distance) C4'-P energy: -27.780 bonds (distance) P-C4' energy: -26.478 flat angles C4'-P-C4' energy: -30.127 flat angles P-C4'-P energy: -21.616 tors. eta vs tors. theta energy: -45.503 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -543.442596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.442596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.308524 (E_RNA) where: Base-Base interactions energy: -400.270 where: short stacking energy: -162.106 Base-Backbone interact. energy: 0.081 local terms energy: -144.119535 where: bonds (distance) C4'-P energy: -24.265 bonds (distance) P-C4' energy: -27.211 flat angles C4'-P-C4' energy: -25.482 flat angles P-C4'-P energy: -20.293 tors. eta vs tors. theta energy: -46.870 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -554.735933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.735933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.026695 (E_RNA) where: Base-Base interactions energy: -424.335 where: short stacking energy: -165.671 Base-Backbone interact. energy: -0.001 local terms energy: -132.784123 where: bonds (distance) C4'-P energy: -18.876 bonds (distance) P-C4' energy: -16.239 flat angles C4'-P-C4' energy: -32.330 flat angles P-C4'-P energy: -16.107 tors. eta vs tors. theta energy: -49.232 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.093 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -616.970368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.970368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.971972 (E_RNA) where: Base-Base interactions energy: -446.457 where: short stacking energy: -175.715 Base-Backbone interact. energy: -0.007 local terms energy: -170.508927 where: bonds (distance) C4'-P energy: -31.733 bonds (distance) P-C4' energy: -27.432 flat angles C4'-P-C4' energy: -34.143 flat angles P-C4'-P energy: -24.458 tors. eta vs tors. theta energy: -52.743 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -596.930736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.930736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.098740 (E_RNA) where: Base-Base interactions energy: -443.025 where: short stacking energy: -173.267 Base-Backbone interact. energy: -0.011 local terms energy: -154.062844 where: bonds (distance) C4'-P energy: -29.858 bonds (distance) P-C4' energy: -27.924 flat angles C4'-P-C4' energy: -27.602 flat angles P-C4'-P energy: -19.413 tors. eta vs tors. theta energy: -49.266 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: 6 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -597.927534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.927534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.363798 (E_RNA) where: Base-Base interactions energy: -429.879 where: short stacking energy: -167.440 Base-Backbone interact. energy: -0.003 local terms energy: -168.482295 where: bonds (distance) C4'-P energy: -29.074 bonds (distance) P-C4' energy: -32.352 flat angles C4'-P-C4' energy: -32.492 flat angles P-C4'-P energy: -23.536 tors. eta vs tors. theta energy: -51.028 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: 7 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -595.907332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.907332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.140275 (E_RNA) where: Base-Base interactions energy: -440.176 where: short stacking energy: -171.739 Base-Backbone interact. energy: -0.001 local terms energy: -155.963186 where: bonds (distance) C4'-P energy: -28.081 bonds (distance) P-C4' energy: -17.469 flat angles C4'-P-C4' energy: -33.404 flat angles P-C4'-P energy: -26.398 tors. eta vs tors. theta energy: -50.610 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: 10 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -573.923013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.923013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.317978 (E_RNA) where: Base-Base interactions energy: -420.252 where: short stacking energy: -155.413 Base-Backbone interact. energy: -0.167 local terms energy: -153.898895 where: bonds (distance) C4'-P energy: -26.955 bonds (distance) P-C4' energy: -25.538 flat angles C4'-P-C4' energy: -28.843 flat angles P-C4'-P energy: -25.329 tors. eta vs tors. theta energy: -47.234 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: 9 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -559.349455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.349455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.498408 (E_RNA) where: Base-Base interactions energy: -429.882 where: short stacking energy: -164.894 Base-Backbone interact. energy: -0.001 local terms energy: -129.614868 where: bonds (distance) C4'-P energy: -12.511 bonds (distance) P-C4' energy: -26.862 flat angles C4'-P-C4' energy: -27.021 flat angles P-C4'-P energy: -16.511 tors. eta vs tors. theta energy: -46.710 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -573.584358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.584358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.802047 (E_RNA) where: Base-Base interactions energy: -422.786 where: short stacking energy: -162.699 Base-Backbone interact. energy: -0.063 local terms energy: -151.096660 where: bonds (distance) C4'-P energy: -28.071 bonds (distance) P-C4' energy: -27.289 flat angles C4'-P-C4' energy: -28.711 flat angles P-C4'-P energy: -18.817 tors. eta vs tors. theta energy: -48.209 Dist. restrs. and SS energy: 0.218 (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: 3 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -572.553576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.553576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.004426 (E_RNA) where: Base-Base interactions energy: -418.429 where: short stacking energy: -160.329 Base-Backbone interact. energy: -0.127 local terms energy: -154.449294 where: bonds (distance) C4'-P energy: -27.838 bonds (distance) P-C4' energy: -28.472 flat angles C4'-P-C4' energy: -28.614 flat angles P-C4'-P energy: -21.514 tors. eta vs tors. theta energy: -48.012 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: 2 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -548.944747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.944747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.395734 (E_RNA) where: Base-Base interactions energy: -413.652 where: short stacking energy: -163.609 Base-Backbone interact. energy: -0.259 local terms energy: -135.485106 where: bonds (distance) C4'-P energy: -20.734 bonds (distance) P-C4' energy: -22.030 flat angles C4'-P-C4' energy: -33.522 flat angles P-C4'-P energy: -12.623 tors. eta vs tors. theta energy: -46.577 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: 5 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -549.099820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.099820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.080060 (E_RNA) where: Base-Base interactions energy: -409.139 where: short stacking energy: -154.725 Base-Backbone interact. energy: -0.002 local terms energy: -144.482098 where: bonds (distance) C4'-P energy: -25.403 bonds (distance) P-C4' energy: -20.118 flat angles C4'-P-C4' energy: -30.416 flat angles P-C4'-P energy: -18.560 tors. eta vs tors. theta energy: -49.984 Dist. restrs. and SS energy: 0.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.544 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -612.384812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.384812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.498524 (E_RNA) where: Base-Base interactions energy: -444.510 where: short stacking energy: -172.119 Base-Backbone interact. energy: -0.280 local terms energy: -167.708466 where: bonds (distance) C4'-P energy: -27.729 bonds (distance) P-C4' energy: -29.971 flat angles C4'-P-C4' energy: -32.499 flat angles P-C4'-P energy: -26.817 tors. eta vs tors. theta energy: -50.692 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -594.329732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.329732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.507780 (E_RNA) where: Base-Base interactions energy: -439.554 where: short stacking energy: -174.269 Base-Backbone interact. energy: -0.002 local terms energy: -154.951425 where: bonds (distance) C4'-P energy: -25.913 bonds (distance) P-C4' energy: -23.809 flat angles C4'-P-C4' energy: -33.467 flat angles P-C4'-P energy: -20.396 tors. eta vs tors. theta energy: -51.366 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -611.270197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.270197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.481317 (E_RNA) where: Base-Base interactions energy: -441.703 where: short stacking energy: -169.347 Base-Backbone interact. energy: -0.241 local terms energy: -170.152801 where: bonds (distance) C4'-P energy: -30.502 bonds (distance) P-C4' energy: -29.139 flat angles C4'-P-C4' energy: -33.814 flat angles P-C4'-P energy: -24.341 tors. eta vs tors. theta energy: -52.357 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.615 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -591.757248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.757248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.879915 (E_RNA) where: Base-Base interactions energy: -426.797 where: short stacking energy: -164.455 Base-Backbone interact. energy: -0.006 local terms energy: -165.077382 where: bonds (distance) C4'-P energy: -28.909 bonds (distance) P-C4' energy: -26.191 flat angles C4'-P-C4' energy: -31.746 flat angles P-C4'-P energy: -28.575 tors. eta vs tors. theta energy: -49.656 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: 10 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -584.304286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.304286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.794120 (E_RNA) where: Base-Base interactions energy: -437.392 where: short stacking energy: -166.374 Base-Backbone interact. energy: -0.024 local terms energy: -147.377965 where: bonds (distance) C4'-P energy: -25.286 bonds (distance) P-C4' energy: -20.504 flat angles C4'-P-C4' energy: -31.283 flat angles P-C4'-P energy: -20.841 tors. eta vs tors. theta energy: -49.464 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -576.228731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.228731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.431249 (E_RNA) where: Base-Base interactions energy: -426.031 where: short stacking energy: -155.455 Base-Backbone interact. energy: -0.001 local terms energy: -150.399218 where: bonds (distance) C4'-P energy: -23.693 bonds (distance) P-C4' energy: -27.209 flat angles C4'-P-C4' energy: -30.804 flat angles P-C4'-P energy: -20.969 tors. eta vs tors. theta energy: -47.725 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -573.177539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.177539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.374377 (E_RNA) where: Base-Base interactions energy: -423.102 where: short stacking energy: -166.277 Base-Backbone interact. energy: -0.002 local terms energy: -150.521747 where: bonds (distance) C4'-P energy: -21.893 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -31.340 flat angles P-C4'-P energy: -21.951 tors. eta vs tors. theta energy: -48.498 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -560.040307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.040307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.317617 (E_RNA) where: Base-Base interactions energy: -415.557 where: short stacking energy: -159.550 Base-Backbone interact. energy: -0.243 local terms energy: -144.810536 where: bonds (distance) C4'-P energy: -17.413 bonds (distance) P-C4' energy: -26.527 flat angles C4'-P-C4' energy: -31.608 flat angles P-C4'-P energy: -22.340 tors. eta vs tors. theta energy: -46.922 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -564.505305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.505305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.523228 (E_RNA) where: Base-Base interactions energy: -415.239 where: short stacking energy: -162.116 Base-Backbone interact. energy: -0.001 local terms energy: -150.742480 where: bonds (distance) C4'-P energy: -29.385 bonds (distance) P-C4' energy: -23.171 flat angles C4'-P-C4' energy: -30.823 flat angles P-C4'-P energy: -19.886 tors. eta vs tors. theta energy: -47.476 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.460 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -547.705152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.705152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.133843 (E_RNA) where: Base-Base interactions energy: -417.339 where: short stacking energy: -156.397 Base-Backbone interact. energy: -0.041 local terms energy: -130.754025 where: bonds (distance) C4'-P energy: -20.898 bonds (distance) P-C4' energy: -22.840 flat angles C4'-P-C4' energy: -24.917 flat angles P-C4'-P energy: -16.337 tors. eta vs tors. theta energy: -45.762 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: 8 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -616.069223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.069223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.280533 (E_RNA) where: Base-Base interactions energy: -449.824 where: short stacking energy: -176.180 Base-Backbone interact. energy: -0.239 local terms energy: -166.217846 where: bonds (distance) C4'-P energy: -25.101 bonds (distance) P-C4' energy: -30.982 flat angles C4'-P-C4' energy: -35.372 flat angles P-C4'-P energy: -25.236 tors. eta vs tors. theta energy: -49.527 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: 6 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -600.415031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.415031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.617306 (E_RNA) where: Base-Base interactions energy: -437.040 where: short stacking energy: -171.011 Base-Backbone interact. energy: -0.010 local terms energy: -163.567654 where: bonds (distance) C4'-P energy: -25.712 bonds (distance) P-C4' energy: -29.972 flat angles C4'-P-C4' energy: -30.957 flat angles P-C4'-P energy: -26.422 tors. eta vs tors. theta energy: -50.505 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: 495 Temperature: 1.000000 Total energy: -589.275595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.275595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.485350 (E_RNA) where: Base-Base interactions energy: -434.188 where: short stacking energy: -163.208 Base-Backbone interact. energy: -0.001 local terms energy: -155.295604 where: bonds (distance) C4'-P energy: -24.181 bonds (distance) P-C4' energy: -23.671 flat angles C4'-P-C4' energy: -31.080 flat angles P-C4'-P energy: -24.665 tors. eta vs tors. theta energy: -51.699 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -596.993050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.993050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.127788 (E_RNA) where: Base-Base interactions energy: -432.782 where: short stacking energy: -165.952 Base-Backbone interact. energy: -0.288 local terms energy: -164.057853 where: bonds (distance) C4'-P energy: -28.416 bonds (distance) P-C4' energy: -27.352 flat angles C4'-P-C4' energy: -33.101 flat angles P-C4'-P energy: -23.759 tors. eta vs tors. theta energy: -51.430 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -589.032544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.032544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.163112 (E_RNA) where: Base-Base interactions energy: -430.734 where: short stacking energy: -160.980 Base-Backbone interact. energy: -0.005 local terms energy: -158.424104 where: bonds (distance) C4'-P energy: -27.775 bonds (distance) P-C4' energy: -22.871 flat angles C4'-P-C4' energy: -30.739 flat angles P-C4'-P energy: -26.345 tors. eta vs tors. theta energy: -50.694 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -586.545173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.545173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.821581 (E_RNA) where: Base-Base interactions energy: -426.712 where: short stacking energy: -164.587 Base-Backbone interact. energy: -0.005 local terms energy: -160.105252 where: bonds (distance) C4'-P energy: -28.590 bonds (distance) P-C4' energy: -29.170 flat angles C4'-P-C4' energy: -31.652 flat angles P-C4'-P energy: -20.844 tors. eta vs tors. theta energy: -49.849 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -576.695265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.695265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.106308 (E_RNA) where: Base-Base interactions energy: -424.041 where: short stacking energy: -163.327 Base-Backbone interact. energy: -0.001 local terms energy: -153.064190 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -26.806 flat angles C4'-P-C4' energy: -30.076 flat angles P-C4'-P energy: -20.783 tors. eta vs tors. theta energy: -49.561 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: 5 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -563.083789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.083789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.472957 (E_RNA) where: Base-Base interactions energy: -424.314 where: short stacking energy: -156.616 Base-Backbone interact. energy: -0.076 local terms energy: -139.082456 where: bonds (distance) C4'-P energy: -18.165 bonds (distance) P-C4' energy: -26.353 flat angles C4'-P-C4' energy: -28.127 flat angles P-C4'-P energy: -15.871 tors. eta vs tors. theta energy: -50.566 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -551.829261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.829261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.926192 (E_RNA) where: Base-Base interactions energy: -416.884 where: short stacking energy: -156.089 Base-Backbone interact. energy: -0.061 local terms energy: -134.981070 where: bonds (distance) C4'-P energy: -18.720 bonds (distance) P-C4' energy: -22.018 flat angles C4'-P-C4' energy: -25.462 flat angles P-C4'-P energy: -21.995 tors. eta vs tors. theta energy: -46.786 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: 10, replica: 2 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -550.676513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.676513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.026852 (E_RNA) where: Base-Base interactions energy: -408.693 where: short stacking energy: -155.610 Base-Backbone interact. energy: -0.126 local terms energy: -142.208040 where: bonds (distance) C4'-P energy: -16.667 bonds (distance) P-C4' energy: -27.179 flat angles C4'-P-C4' energy: -30.721 flat angles P-C4'-P energy: -16.806 tors. eta vs tors. theta energy: -50.835 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: 1, replica: 8 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -614.023619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.023619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.230535 (E_RNA) where: Base-Base interactions energy: -442.421 where: short stacking energy: -169.465 Base-Backbone interact. energy: -0.009 local terms energy: -171.800308 where: bonds (distance) C4'-P energy: -29.393 bonds (distance) P-C4' energy: -29.633 flat angles C4'-P-C4' energy: -34.616 flat angles P-C4'-P energy: -27.109 tors. eta vs tors. theta energy: -51.049 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -610.098373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.098373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.168772 (E_RNA) where: Base-Base interactions energy: -440.633 where: short stacking energy: -168.094 Base-Backbone interact. energy: -0.002 local terms energy: -169.534154 where: bonds (distance) C4'-P energy: -27.675 bonds (distance) P-C4' energy: -31.950 flat angles C4'-P-C4' energy: -32.288 flat angles P-C4'-P energy: -27.521 tors. eta vs tors. theta energy: -50.101 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: 1 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -590.674621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.674621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.816474 (E_RNA) where: Base-Base interactions energy: -438.493 where: short stacking energy: -171.257 Base-Backbone interact. energy: -0.043 local terms energy: -152.281410 where: bonds (distance) C4'-P energy: -21.883 bonds (distance) P-C4' energy: -25.296 flat angles C4'-P-C4' energy: -33.372 flat angles P-C4'-P energy: -22.842 tors. eta vs tors. theta energy: -48.888 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -589.262770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.262770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.533971 (E_RNA) where: Base-Base interactions energy: -435.183 where: short stacking energy: -171.095 Base-Backbone interact. energy: -0.426 local terms energy: -153.924337 where: bonds (distance) C4'-P energy: -20.264 bonds (distance) P-C4' energy: -31.659 flat angles C4'-P-C4' energy: -28.978 flat angles P-C4'-P energy: -22.774 tors. eta vs tors. theta energy: -50.250 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: 7 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -580.815783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.815783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.106049 (E_RNA) where: Base-Base interactions energy: -428.990 where: short stacking energy: -166.760 Base-Backbone interact. energy: -0.004 local terms energy: -152.112305 where: bonds (distance) C4'-P energy: -24.948 bonds (distance) P-C4' energy: -23.154 flat angles C4'-P-C4' energy: -31.748 flat angles P-C4'-P energy: -23.443 tors. eta vs tors. theta energy: -48.820 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: 3 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -578.040076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.040076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.560076 (E_RNA) where: Base-Base interactions energy: -417.110 where: short stacking energy: -161.636 Base-Backbone interact. energy: -0.162 local terms energy: -161.287388 where: bonds (distance) C4'-P energy: -27.212 bonds (distance) P-C4' energy: -26.244 flat angles C4'-P-C4' energy: -33.280 flat angles P-C4'-P energy: -22.400 tors. eta vs tors. theta energy: -52.152 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: 7, replica: 5 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -560.165288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.165288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.567447 (E_RNA) where: Base-Base interactions energy: -415.657 where: short stacking energy: -157.221 Base-Backbone interact. energy: -0.072 local terms energy: -144.838258 where: bonds (distance) C4'-P energy: -26.989 bonds (distance) P-C4' energy: -20.598 flat angles C4'-P-C4' energy: -29.468 flat angles P-C4'-P energy: -22.744 tors. eta vs tors. theta energy: -45.038 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -566.535414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.535414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.040337 (E_RNA) where: Base-Base interactions energy: -416.575 where: short stacking energy: -160.969 Base-Backbone interact. energy: -0.000 local terms energy: -150.465317 where: bonds (distance) C4'-P energy: -22.108 bonds (distance) P-C4' energy: -24.177 flat angles C4'-P-C4' energy: -33.109 flat angles P-C4'-P energy: -21.834 tors. eta vs tors. theta energy: -49.238 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -558.197931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.197931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.860826 (E_RNA) where: Base-Base interactions energy: -406.460 where: short stacking energy: -158.563 Base-Backbone interact. energy: -0.001 local terms energy: -152.399780 where: bonds (distance) C4'-P energy: -28.292 bonds (distance) P-C4' energy: -23.323 flat angles C4'-P-C4' energy: -29.636 flat angles P-C4'-P energy: -22.265 tors. eta vs tors. theta energy: -48.884 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: 2 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -542.629554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.629554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.286255 (E_RNA) where: Base-Base interactions energy: -398.048 where: short stacking energy: -156.580 Base-Backbone interact. energy: -0.011 local terms energy: -145.227621 where: bonds (distance) C4'-P energy: -27.196 bonds (distance) P-C4' energy: -24.871 flat angles C4'-P-C4' energy: -28.247 flat angles P-C4'-P energy: -18.358 tors. eta vs tors. theta energy: -46.555 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: 8 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -611.974533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.974533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.134256 (E_RNA) where: Base-Base interactions energy: -444.734 where: short stacking energy: -171.002 Base-Backbone interact. energy: -0.239 local terms energy: -167.161546 where: bonds (distance) C4'-P energy: -26.514 bonds (distance) P-C4' energy: -31.657 flat angles C4'-P-C4' energy: -34.150 flat angles P-C4'-P energy: -23.942 tors. eta vs tors. theta energy: -50.899 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: 497 Temperature: 0.950000 Total energy: -604.863009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.863009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.998204 (E_RNA) where: Base-Base interactions energy: -438.636 where: short stacking energy: -171.719 Base-Backbone interact. energy: -0.001 local terms energy: -166.931221 where: bonds (distance) C4'-P energy: -29.699 bonds (distance) P-C4' energy: -28.547 flat angles C4'-P-C4' energy: -33.133 flat angles P-C4'-P energy: -25.745 tors. eta vs tors. theta energy: -49.807 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.570 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -582.924976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.924976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.123546 (E_RNA) where: Base-Base interactions energy: -426.230 where: short stacking energy: -159.125 Base-Backbone interact. energy: -0.002 local terms energy: -156.891830 where: bonds (distance) C4'-P energy: -25.215 bonds (distance) P-C4' energy: -26.937 flat angles C4'-P-C4' energy: -28.970 flat angles P-C4'-P energy: -26.401 tors. eta vs tors. theta energy: -49.369 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -580.607601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.607601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.027825 (E_RNA) where: Base-Base interactions energy: -432.632 where: short stacking energy: -164.382 Base-Backbone interact. energy: -0.036 local terms energy: -148.359790 where: bonds (distance) C4'-P energy: -24.742 bonds (distance) P-C4' energy: -18.317 flat angles C4'-P-C4' energy: -35.723 flat angles P-C4'-P energy: -21.587 tors. eta vs tors. theta energy: -47.992 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -581.444700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.444700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.591310 (E_RNA) where: Base-Base interactions energy: -430.313 where: short stacking energy: -165.710 Base-Backbone interact. energy: -0.002 local terms energy: -151.276478 where: bonds (distance) C4'-P energy: -25.603 bonds (distance) P-C4' energy: -26.729 flat angles C4'-P-C4' energy: -26.980 flat angles P-C4'-P energy: -24.161 tors. eta vs tors. theta energy: -47.804 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -560.112050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.112050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.543402 (E_RNA) where: Base-Base interactions energy: -420.863 where: short stacking energy: -157.995 Base-Backbone interact. energy: -0.040 local terms energy: -142.566819 where: bonds (distance) C4'-P energy: -24.219 bonds (distance) P-C4' energy: -24.980 flat angles C4'-P-C4' energy: -24.242 flat angles P-C4'-P energy: -20.237 tors. eta vs tors. theta energy: -48.889 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.926 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -580.224895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.224895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.736748 (E_RNA) where: Base-Base interactions energy: -429.037 where: short stacking energy: -161.417 Base-Backbone interact. energy: -0.000 local terms energy: -151.699227 where: bonds (distance) C4'-P energy: -28.903 bonds (distance) P-C4' energy: -27.740 flat angles C4'-P-C4' energy: -25.523 flat angles P-C4'-P energy: -20.962 tors. eta vs tors. theta energy: -48.571 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: 9 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -565.445942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.445942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.810695 (E_RNA) where: Base-Base interactions energy: -420.667 where: short stacking energy: -158.450 Base-Backbone interact. energy: 0.912 local terms energy: -146.055306 where: bonds (distance) C4'-P energy: -18.640 bonds (distance) P-C4' energy: -29.448 flat angles C4'-P-C4' energy: -28.958 flat angles P-C4'-P energy: -22.972 tors. eta vs tors. theta energy: -46.036 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -552.157522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.157522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.674147 (E_RNA) where: Base-Base interactions energy: -402.555 where: short stacking energy: -151.621 Base-Backbone interact. energy: -0.000 local terms energy: -150.719069 where: bonds (distance) C4'-P energy: -21.753 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -30.028 flat angles P-C4'-P energy: -22.391 tors. eta vs tors. theta energy: -50.602 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.601 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -552.364843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.364843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.713843 (E_RNA) where: Base-Base interactions energy: -409.951 where: short stacking energy: -156.448 Base-Backbone interact. energy: -0.045 local terms energy: -142.717834 where: bonds (distance) C4'-P energy: -15.953 bonds (distance) P-C4' energy: -31.984 flat angles C4'-P-C4' energy: -28.838 flat angles P-C4'-P energy: -17.977 tors. eta vs tors. theta energy: -47.966 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -608.341206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.341206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.365237 (E_RNA) where: Base-Base interactions energy: -444.189 where: short stacking energy: -171.901 Base-Backbone interact. energy: -0.001 local terms energy: -164.175078 where: bonds (distance) C4'-P energy: -23.749 bonds (distance) P-C4' energy: -29.465 flat angles C4'-P-C4' energy: -29.861 flat angles P-C4'-P energy: -28.593 tors. eta vs tors. theta energy: -52.506 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -605.513909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.513909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.855046 (E_RNA) where: Base-Base interactions energy: -442.235 where: short stacking energy: -175.596 Base-Backbone interact. energy: -0.000 local terms energy: -163.619549 where: bonds (distance) C4'-P energy: -27.981 bonds (distance) P-C4' energy: -24.973 flat angles C4'-P-C4' energy: -33.342 flat angles P-C4'-P energy: -27.467 tors. eta vs tors. theta energy: -49.856 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: 10 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -588.045770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.045770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.336537 (E_RNA) where: Base-Base interactions energy: -430.110 where: short stacking energy: -165.323 Base-Backbone interact. energy: -0.074 local terms energy: -158.152821 where: bonds (distance) C4'-P energy: -25.329 bonds (distance) P-C4' energy: -30.536 flat angles C4'-P-C4' energy: -30.325 flat angles P-C4'-P energy: -26.184 tors. eta vs tors. theta energy: -45.779 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: 1 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -589.762842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.762842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.121526 (E_RNA) where: Base-Base interactions energy: -443.184 where: short stacking energy: -167.685 Base-Backbone interact. energy: -0.002 local terms energy: -146.935761 where: bonds (distance) C4'-P energy: -21.482 bonds (distance) P-C4' energy: -27.810 flat angles C4'-P-C4' energy: -29.540 flat angles P-C4'-P energy: -24.039 tors. eta vs tors. theta energy: -44.064 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -573.993467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.993467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.338563 (E_RNA) where: Base-Base interactions energy: -427.411 where: short stacking energy: -162.602 Base-Backbone interact. energy: -0.001 local terms energy: -146.926689 where: bonds (distance) C4'-P energy: -26.200 bonds (distance) P-C4' energy: -20.519 flat angles C4'-P-C4' energy: -30.470 flat angles P-C4'-P energy: -19.892 tors. eta vs tors. theta energy: -49.846 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: 7 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -577.875312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.875312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.916402 (E_RNA) where: Base-Base interactions energy: -430.588 where: short stacking energy: -168.721 Base-Backbone interact. energy: -0.000 local terms energy: -147.328192 where: bonds (distance) C4'-P energy: -22.195 bonds (distance) P-C4' energy: -18.796 flat angles C4'-P-C4' energy: -32.655 flat angles P-C4'-P energy: -24.194 tors. eta vs tors. theta energy: -49.488 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -577.184444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.184444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.291286 (E_RNA) where: Base-Base interactions energy: -429.805 where: short stacking energy: -163.164 Base-Backbone interact. energy: -0.006 local terms energy: -147.700702 where: bonds (distance) C4'-P energy: -19.545 bonds (distance) P-C4' energy: -21.521 flat angles C4'-P-C4' energy: -32.567 flat angles P-C4'-P energy: -22.531 tors. eta vs tors. theta energy: -51.536 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -557.628493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.628493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.176078 (E_RNA) where: Base-Base interactions energy: -419.600 where: short stacking energy: -159.849 Base-Backbone interact. energy: -0.004 local terms energy: -138.571930 where: bonds (distance) C4'-P energy: -17.019 bonds (distance) P-C4' energy: -19.135 flat angles C4'-P-C4' energy: -29.422 flat angles P-C4'-P energy: -25.250 tors. eta vs tors. theta energy: -47.745 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -556.640964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.640964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.050907 (E_RNA) where: Base-Base interactions energy: -420.951 where: short stacking energy: -162.476 Base-Backbone interact. energy: -0.005 local terms energy: -136.095312 where: bonds (distance) C4'-P energy: -14.439 bonds (distance) P-C4' energy: -27.789 flat angles C4'-P-C4' energy: -30.554 flat angles P-C4'-P energy: -13.796 tors. eta vs tors. theta energy: -49.517 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -546.988838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.988838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.781211 (E_RNA) where: Base-Base interactions energy: -399.365 where: short stacking energy: -150.590 Base-Backbone interact. energy: -0.243 local terms energy: -148.173371 where: bonds (distance) C4'-P energy: -25.150 bonds (distance) P-C4' energy: -26.472 flat angles C4'-P-C4' energy: -30.436 flat angles P-C4'-P energy: -18.450 tors. eta vs tors. theta energy: -47.665 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -614.044472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.044472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.452602 (E_RNA) where: Base-Base interactions energy: -442.056 where: short stacking energy: -170.529 Base-Backbone interact. energy: -0.122 local terms energy: -172.274840 where: bonds (distance) C4'-P energy: -30.251 bonds (distance) P-C4' energy: -33.493 flat angles C4'-P-C4' energy: -34.104 flat angles P-C4'-P energy: -25.127 tors. eta vs tors. theta energy: -49.300 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: 8 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -603.003709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.003709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.148204 (E_RNA) where: Base-Base interactions energy: -443.267 where: short stacking energy: -170.260 Base-Backbone interact. energy: -0.000 local terms energy: -159.880971 where: bonds (distance) C4'-P energy: -25.804 bonds (distance) P-C4' energy: -27.861 flat angles C4'-P-C4' energy: -29.724 flat angles P-C4'-P energy: -25.911 tors. eta vs tors. theta energy: -50.581 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: 499 Temperature: 1.000000 Total energy: -592.435794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.435794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.570619 (E_RNA) where: Base-Base interactions energy: -436.563 where: short stacking energy: -166.463 Base-Backbone interact. energy: -0.050 local terms energy: -155.957660 where: bonds (distance) C4'-P energy: -27.722 bonds (distance) P-C4' energy: -25.298 flat angles C4'-P-C4' energy: -28.959 flat angles P-C4'-P energy: -25.718 tors. eta vs tors. theta energy: -48.260 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: 5 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -578.640940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.640940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.874206 (E_RNA) where: Base-Base interactions energy: -415.559 where: short stacking energy: -162.493 Base-Backbone interact. energy: -0.280 local terms energy: -163.035582 where: bonds (distance) C4'-P energy: -26.365 bonds (distance) P-C4' energy: -28.709 flat angles C4'-P-C4' energy: -35.084 flat angles P-C4'-P energy: -24.552 tors. eta vs tors. theta energy: -48.327 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -586.227978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.227978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.562526 (E_RNA) where: Base-Base interactions energy: -436.611 where: short stacking energy: -169.030 Base-Backbone interact. energy: -0.001 local terms energy: -149.950942 where: bonds (distance) C4'-P energy: -21.410 bonds (distance) P-C4' energy: -18.537 flat angles C4'-P-C4' energy: -32.820 flat angles P-C4'-P energy: -27.146 tors. eta vs tors. theta energy: -50.038 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -596.232414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.232414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.659123 (E_RNA) where: Base-Base interactions energy: -430.987 where: short stacking energy: -170.279 Base-Backbone interact. energy: 1.134 local terms energy: -166.805490 where: bonds (distance) C4'-P energy: -27.813 bonds (distance) P-C4' energy: -30.791 flat angles C4'-P-C4' energy: -33.022 flat angles P-C4'-P energy: -24.498 tors. eta vs tors. theta energy: -50.681 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -573.387571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.387571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.781491 (E_RNA) where: Base-Base interactions energy: -425.953 where: short stacking energy: -164.020 Base-Backbone interact. energy: -0.000 local terms energy: -148.648999 where: bonds (distance) C4'-P energy: -22.993 bonds (distance) P-C4' energy: -27.343 flat angles C4'-P-C4' energy: -28.167 flat angles P-C4'-P energy: -19.833 tors. eta vs tors. theta energy: -50.312 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.821 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -566.030465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.030465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.364614 (E_RNA) where: Base-Base interactions energy: -417.569 where: short stacking energy: -158.800 Base-Backbone interact. energy: -0.004 local terms energy: -149.525850 where: bonds (distance) C4'-P energy: -22.127 bonds (distance) P-C4' energy: -25.083 flat angles C4'-P-C4' energy: -29.364 flat angles P-C4'-P energy: -21.951 tors. eta vs tors. theta energy: -51.001 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.734 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -573.874238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.874238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.069029 (E_RNA) where: Base-Base interactions energy: -422.770 where: short stacking energy: -165.434 Base-Backbone interact. energy: -0.001 local terms energy: -151.297844 where: bonds (distance) C4'-P energy: -26.740 bonds (distance) P-C4' energy: -20.618 flat angles C4'-P-C4' energy: -34.015 flat angles P-C4'-P energy: -19.999 tors. eta vs tors. theta energy: -49.925 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -547.245793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.245793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.616385 (E_RNA) where: Base-Base interactions energy: -409.697 where: short stacking energy: -161.369 Base-Backbone interact. energy: -0.012 local terms energy: -137.906572 where: bonds (distance) C4'-P energy: -20.762 bonds (distance) P-C4' energy: -21.547 flat angles C4'-P-C4' energy: -26.193 flat angles P-C4'-P energy: -20.485 tors. eta vs tors. theta energy: -48.920 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: 1, replica: 8 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -612.074200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.074200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.381522 (E_RNA) where: Base-Base interactions energy: -437.234 where: short stacking energy: -168.581 Base-Backbone interact. energy: -0.005 local terms energy: -175.143235 where: bonds (distance) C4'-P energy: -32.408 bonds (distance) P-C4' energy: -31.099 flat angles C4'-P-C4' energy: -35.745 flat angles P-C4'-P energy: -26.123 tors. eta vs tors. theta energy: -49.767 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: 6 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -594.318848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.318848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.581095 (E_RNA) where: Base-Base interactions energy: -432.105 where: short stacking energy: -167.622 Base-Backbone interact. energy: -0.002 local terms energy: -162.474124 where: bonds (distance) C4'-P energy: -26.972 bonds (distance) P-C4' energy: -28.485 flat angles C4'-P-C4' energy: -32.406 flat angles P-C4'-P energy: -26.900 tors. eta vs tors. theta energy: -47.711 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -593.872533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.872533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.897223 (E_RNA) where: Base-Base interactions energy: -439.925 where: short stacking energy: -169.442 Base-Backbone interact. energy: -0.001 local terms energy: -153.971585 where: bonds (distance) C4'-P energy: -18.026 bonds (distance) P-C4' energy: -27.620 flat angles C4'-P-C4' energy: -33.104 flat angles P-C4'-P energy: -26.784 tors. eta vs tors. theta energy: -48.437 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: 4, replica: 10 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -583.675736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.675736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.892577 (E_RNA) where: Base-Base interactions energy: -433.609 where: short stacking energy: -169.040 Base-Backbone interact. energy: -0.034 local terms energy: -150.249765 where: bonds (distance) C4'-P energy: -20.841 bonds (distance) P-C4' energy: -24.794 flat angles C4'-P-C4' energy: -31.386 flat angles P-C4'-P energy: -22.854 tors. eta vs tors. theta energy: -50.374 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: 1 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -588.324789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.324789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.455695 (E_RNA) where: Base-Base interactions energy: -440.595 where: short stacking energy: -170.360 Base-Backbone interact. energy: -0.046 local terms energy: -147.814001 where: bonds (distance) C4'-P energy: -19.834 bonds (distance) P-C4' energy: -25.375 flat angles C4'-P-C4' energy: -33.151 flat angles P-C4'-P energy: -19.973 tors. eta vs tors. theta energy: -49.480 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -582.066750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.066750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.285137 (E_RNA) where: Base-Base interactions energy: -433.508 where: short stacking energy: -166.238 Base-Backbone interact. energy: -0.001 local terms energy: -148.775558 where: bonds (distance) C4'-P energy: -13.594 bonds (distance) P-C4' energy: -23.616 flat angles C4'-P-C4' energy: -32.217 flat angles P-C4'-P energy: -27.026 tors. eta vs tors. theta energy: -52.323 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -565.986654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.986654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.107806 (E_RNA) where: Base-Base interactions energy: -426.569 where: short stacking energy: -163.615 Base-Backbone interact. energy: -0.001 local terms energy: -140.384811 where: bonds (distance) C4'-P energy: -18.336 bonds (distance) P-C4' energy: -23.276 flat angles C4'-P-C4' energy: -24.710 flat angles P-C4'-P energy: -25.366 tors. eta vs tors. theta energy: -48.698 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.847 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -553.193184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.193184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.386085 (E_RNA) where: Base-Base interactions energy: -422.325 where: short stacking energy: -168.169 Base-Backbone interact. energy: -0.002 local terms energy: -140.690640 where: bonds (distance) C4'-P energy: -23.618 bonds (distance) P-C4' energy: -18.648 flat angles C4'-P-C4' energy: -28.940 flat angles P-C4'-P energy: -19.383 tors. eta vs tors. theta energy: -50.102 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 9.631 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -556.758138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.758138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.611345 (E_RNA) where: Base-Base interactions energy: -418.001 where: short stacking energy: -162.229 Base-Backbone interact. energy: -0.003 local terms energy: -139.607838 where: bonds (distance) C4'-P energy: -30.140 bonds (distance) P-C4' energy: -22.315 flat angles C4'-P-C4' energy: -25.267 flat angles P-C4'-P energy: -14.462 tors. eta vs tors. theta energy: -47.423 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -551.759559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.759559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.130394 (E_RNA) where: Base-Base interactions energy: -410.391 where: short stacking energy: -155.114 Base-Backbone interact. energy: -0.002 local terms energy: -141.737496 where: bonds (distance) C4'-P energy: -19.619 bonds (distance) P-C4' energy: -23.694 flat angles C4'-P-C4' energy: -27.709 flat angles P-C4'-P energy: -21.910 tors. eta vs tors. theta energy: -48.806 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: 1, replica: 8 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -610.318706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.318706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.464301 (E_RNA) where: Base-Base interactions energy: -444.279 where: short stacking energy: -170.609 Base-Backbone interact. energy: -0.001 local terms energy: -166.184550 where: bonds (distance) C4'-P energy: -29.494 bonds (distance) P-C4' energy: -31.714 flat angles C4'-P-C4' energy: -31.381 flat angles P-C4'-P energy: -21.361 tors. eta vs tors. theta energy: -52.235 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: 6 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -596.954248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.954248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.247864 (E_RNA) where: Base-Base interactions energy: -434.772 where: short stacking energy: -167.676 Base-Backbone interact. energy: -0.000 local terms energy: -162.572810 where: bonds (distance) C4'-P energy: -26.346 bonds (distance) P-C4' energy: -31.158 flat angles C4'-P-C4' energy: -31.130 flat angles P-C4'-P energy: -23.975 tors. eta vs tors. theta energy: -49.964 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -599.903378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.903378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.083873 (E_RNA) where: Base-Base interactions energy: -435.501 where: short stacking energy: -165.852 Base-Backbone interact. energy: -0.004 local terms energy: -164.579006 where: bonds (distance) C4'-P energy: -28.217 bonds (distance) P-C4' energy: -25.648 flat angles C4'-P-C4' energy: -33.506 flat angles P-C4'-P energy: -25.259 tors. eta vs tors. theta energy: -51.950 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: 1 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -589.047799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.047799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.408410 (E_RNA) where: Base-Base interactions energy: -430.613 where: short stacking energy: -168.537 Base-Backbone interact. energy: -0.001 local terms energy: -158.795106 where: bonds (distance) C4'-P energy: -22.716 bonds (distance) P-C4' energy: -28.800 flat angles C4'-P-C4' energy: -34.166 flat angles P-C4'-P energy: -23.907 tors. eta vs tors. theta energy: -49.206 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -572.821804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.821804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.112506 (E_RNA) where: Base-Base interactions energy: -416.854 where: short stacking energy: -161.824 Base-Backbone interact. energy: -0.002 local terms energy: -156.257144 where: bonds (distance) C4'-P energy: -22.412 bonds (distance) P-C4' energy: -28.649 flat angles C4'-P-C4' energy: -31.308 flat angles P-C4'-P energy: -25.396 tors. eta vs tors. theta energy: -48.492 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: 6, replica: 4 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -564.458940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.458940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.791641 (E_RNA) where: Base-Base interactions energy: -430.480 where: short stacking energy: -166.070 Base-Backbone interact. energy: -0.001 local terms energy: -136.179862 where: bonds (distance) C4'-P energy: -24.001 bonds (distance) P-C4' energy: -21.516 flat angles C4'-P-C4' energy: -23.170 flat angles P-C4'-P energy: -21.689 tors. eta vs tors. theta energy: -45.804 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.869 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -564.614995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.614995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.004004 (E_RNA) where: Base-Base interactions energy: -424.396 where: short stacking energy: -160.291 Base-Backbone interact. energy: -0.023 local terms energy: -141.050964 where: bonds (distance) C4'-P energy: -16.225 bonds (distance) P-C4' energy: -26.810 flat angles C4'-P-C4' energy: -26.353 flat angles P-C4'-P energy: -19.774 tors. eta vs tors. theta energy: -51.889 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.465 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -558.396273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.396273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.541704 (E_RNA) where: Base-Base interactions energy: -415.651 where: short stacking energy: -157.381 Base-Backbone interact. energy: -0.063 local terms energy: -142.828075 where: bonds (distance) C4'-P energy: -23.199 bonds (distance) P-C4' energy: -17.783 flat angles C4'-P-C4' energy: -29.746 flat angles P-C4'-P energy: -23.046 tors. eta vs tors. theta energy: -49.052 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -552.870584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.870584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.039644 (E_RNA) where: Base-Base interactions energy: -409.169 where: short stacking energy: -151.619 Base-Backbone interact. energy: -0.002 local terms energy: -143.868985 where: bonds (distance) C4'-P energy: -21.513 bonds (distance) P-C4' energy: -30.012 flat angles C4'-P-C4' energy: -24.584 flat angles P-C4'-P energy: -19.914 tors. eta vs tors. theta energy: -47.847 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -542.176730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.176730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.329876 (E_RNA) where: Base-Base interactions energy: -418.449 where: short stacking energy: -159.467 Base-Backbone interact. energy: -0.002 local terms energy: -123.878665 where: bonds (distance) C4'-P energy: -16.802 bonds (distance) P-C4' energy: -9.395 flat angles C4'-P-C4' energy: -32.371 flat angles P-C4'-P energy: -15.956 tors. eta vs tors. theta energy: -49.354 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) replica 8 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 15230926 moves confirmed later: 15446558 all moves confirmed: 30677484 percent of confirmed moves: 3.834685 current total energy: -591.078910 recalc. total energy: -591.078910 replica 6 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 13806503 moves confirmed later: 13990073 all moves confirmed: 27796576 percent of confirmed moves: 3.474572 current total energy: -544.135690 recalc. total energy: -544.135690 replica 1 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 13930903 moves confirmed later: 14122040 all moves confirmed: 28052943 percent of confirmed moves: 3.506618 current total energy: -586.717957 recalc. total energy: -586.717957 replica 5 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 13853352 moves confirmed later: 14047286 all moves confirmed: 27900638 percent of confirmed moves: 3.487580 current total energy: -577.177765 recalc. total energy: -577.177765 replica 10 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 13810363 moves confirmed later: 14007920 all moves confirmed: 27818283 percent of confirmed moves: 3.477285 current total energy: -528.526540 recalc. total energy: -528.526540 replica 4 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 13652394 moves confirmed later: 13840707 all moves confirmed: 27493101 percent of confirmed moves: 3.436638 current total energy: -511.117953 recalc. total energy: -511.117953 replica 2 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 14824323 moves confirmed later: 15041923 all moves confirmed: 29866246 percent of confirmed moves: 3.733281 current total energy: -534.476041 recalc. total energy: -534.476041 replica 7 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 14460696 moves confirmed later: 14668993 all moves confirmed: 29129689 percent of confirmed moves: 3.641211 current total energy: -522.971521 recalc. total energy: -522.971521 replica 3 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 13636178 moves confirmed later: 13830760 all moves confirmed: 27466938 percent of confirmed moves: 3.433367 current total energy: -508.859147 recalc. total energy: -508.859147 replica 9 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 14073365 moves confirmed later: 14268721 all moves confirmed: 28342086 percent of confirmed moves: 3.542761 current total energy: -488.279382 recalc. total energy: -488.279382 out arg RESULTS//1/ID_430-c5d7c2dd_01 Time of doing 8000000 iterations: 4767.826 seconds