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/H83-c305f460/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H83-c305f460/inputs/seq.fa: 2 curr_seq: _UAUACACACACACACACACAC_ curr_seq: _GUGUGUGUGUGUGUGUGUAUA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UAUACACACACACACACACAC chainId: B, chainSeq: GUGUGUGUGUGUGUGUGUAUA 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/H83-c305f460/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H83-c305f460/inputs/seq.fa: 2 curr_seq: _UAUACACACACACACACACAC_ curr_seq: _GUGUGUGUGUGUGUGUGUAUA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UAUACACACACACACACACAC chainId: B, chainSeq: GUGUGUGUGUGUGUGUGUAUA 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/H83-c305f460/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H83-c305f460/inputs/seq.fa: 2 curr_seq: _UAUACACACACACACACACAC_ curr_seq: _GUGUGUGUGUGUGUGUGUAUA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UAUACACACACACACACACAC chainId: B, chainSeq: GUGUGUGUGUGUGUGUGUAUA 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/H83-c305f460/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H83-c305f460/inputs/seq.fa: 2 curr_seq: _UAUACACACACACACACACAC_ curr_seq: _GUGUGUGUGUGUGUGUGUAUA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UAUACACACACACACACACAC chainId: B, chainSeq: GUGUGUGUGUGUGUGUGUAUA 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/H83-c305f460/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H83-c305f460/inputs/seq.fa: 2 curr_seq: _UAUACACACACACACACACAC_ curr_seq: _GUGUGUGUGUGUGUGUGUAUA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UAUACACACACACACACACAC chainId: B, chainSeq: GUGUGUGUGUGUGUGUGUAUA 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/H83-c305f460/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H83-c305f460/inputs/seq.fa: 2 curr_seq: _UAUACACACACACACACACAC_ curr_seq: _GUGUGUGUGUGUGUGUGUAUA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UAUACACACACACACACACAC chainId: B, chainSeq: GUGUGUGUGUGUGUGUGUAUA 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/H83-c305f460/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H83-c305f460/inputs/seq.fa: 2 curr_seq: _UAUACACACACACACACACAC_ curr_seq: _GUGUGUGUGUGUGUGUGUAUA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UAUACACACACACACACACAC chainId: B, chainSeq: GUGUGUGUGUGUGUGUGUAUA 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/H83-c305f460/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H83-c305f460/inputs/seq.fa: 2 curr_seq: _UAUACACACACACACACACAC_ curr_seq: _GUGUGUGUGUGUGUGUGUAUA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UAUACACACACACACACACAC chainId: B, chainSeq: GUGUGUGUGUGUGUGUGUAUA 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/H83-c305f460/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H83-c305f460/inputs/seq.fa: 2 curr_seq: _UAUACACACACACACACACAC_ curr_seq: _GUGUGUGUGUGUGUGUGUAUA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UAUACACACACACACACACAC chainId: B, chainSeq: GUGUGUGUGUGUGUGUGUAUA 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/H83-c305f460/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H83-c305f460/inputs/seq.fa: 2 curr_seq: _UAUACACACACACACACACAC_ curr_seq: _GUGUGUGUGUGUGUGUGUAUA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UAUACACACACACACACACAC chainId: B, chainSeq: GUGUGUGUGUGUGUGUGUAUA 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: 657.798141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 657.798141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.298948 (E_RNA) where: Base-Base interactions energy: 1.536 where: short stacking energy: 1.536 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 755.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.435 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 657.798141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 657.798141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.298948 (E_RNA) where: Base-Base interactions energy: 1.536 where: short stacking energy: 1.536 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 755.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.435 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 657.798141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 657.798141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.298948 (E_RNA) where: Base-Base interactions energy: 1.536 where: short stacking energy: 1.536 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 755.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.435 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 657.798141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 657.798141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.298948 (E_RNA) where: Base-Base interactions energy: 1.536 where: short stacking energy: 1.536 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 755.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.435 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 657.798141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 657.798141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.298948 (E_RNA) where: Base-Base interactions energy: 1.536 where: short stacking energy: 1.536 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 755.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.435 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 657.798141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 657.798141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.298948 (E_RNA) where: Base-Base interactions energy: 1.536 where: short stacking energy: 1.536 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 755.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.435 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 657.798141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 657.798141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.298948 (E_RNA) where: Base-Base interactions energy: 1.536 where: short stacking energy: 1.536 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 755.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.435 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 657.798141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 657.798141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.298948 (E_RNA) where: Base-Base interactions energy: 1.536 where: short stacking energy: 1.536 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 755.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.435 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 657.798141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 657.798141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.298948 (E_RNA) where: Base-Base interactions energy: 1.536 where: short stacking energy: 1.536 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 755.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.435 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 657.798141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 657.798141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.298948 (E_RNA) where: Base-Base interactions energy: 1.536 where: short stacking energy: 1.536 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 755.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.435 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -349.880457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.880457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.400076 (E_RNA) where: Base-Base interactions energy: -251.810 where: short stacking energy: -104.228 Base-Backbone interact. energy: 0.869 local terms energy: -112.459439 where: bonds (distance) C4'-P energy: -32.046 bonds (distance) P-C4' energy: -28.720 flat angles C4'-P-C4' energy: -19.229 flat angles P-C4'-P energy: -12.224 tors. eta vs tors. theta energy: -20.240 Dist. restrs. and SS energy: 13.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -331.288763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.288763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.758407 (E_RNA) where: Base-Base interactions energy: -230.285 where: short stacking energy: -90.920 Base-Backbone interact. energy: -0.152 local terms energy: -114.848722 where: bonds (distance) C4'-P energy: -25.367 bonds (distance) P-C4' energy: -29.223 flat angles C4'-P-C4' energy: -27.603 flat angles P-C4'-P energy: -6.170 tors. eta vs tors. theta energy: -26.485 Dist. restrs. and SS energy: 13.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.527 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -353.484671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.484671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.577848 (E_RNA) where: Base-Base interactions energy: -248.196 where: short stacking energy: -95.199 Base-Backbone interact. energy: -0.457 local terms energy: -119.924355 where: bonds (distance) C4'-P energy: -30.710 bonds (distance) P-C4' energy: -25.743 flat angles C4'-P-C4' energy: -24.193 flat angles P-C4'-P energy: -15.342 tors. eta vs tors. theta energy: -23.937 Dist. restrs. and SS energy: 15.093 (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: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -333.253705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.253705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.413213 (E_RNA) where: Base-Base interactions energy: -247.344 where: short stacking energy: -91.574 Base-Backbone interact. energy: 0.315 local terms energy: -97.913144 where: bonds (distance) C4'-P energy: -17.495 bonds (distance) P-C4' energy: -24.142 flat angles C4'-P-C4' energy: -21.359 flat angles P-C4'-P energy: -12.721 tors. eta vs tors. theta energy: -22.197 Dist. restrs. and SS energy: 11.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.529 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -364.973521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.973521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.326340 (E_RNA) where: Base-Base interactions energy: -267.485 where: short stacking energy: -98.716 Base-Backbone interact. energy: -0.148 local terms energy: -109.755634 where: bonds (distance) C4'-P energy: -22.140 bonds (distance) P-C4' energy: -26.227 flat angles C4'-P-C4' energy: -19.263 flat angles P-C4'-P energy: -16.416 tors. eta vs tors. theta energy: -25.710 Dist. restrs. and SS energy: 12.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -351.413421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.413421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.003515 (E_RNA) where: Base-Base interactions energy: -246.186 where: short stacking energy: -80.957 Base-Backbone interact. energy: -0.525 local terms energy: -110.292647 where: bonds (distance) C4'-P energy: -20.879 bonds (distance) P-C4' energy: -27.730 flat angles C4'-P-C4' energy: -30.086 flat angles P-C4'-P energy: -15.013 tors. eta vs tors. theta energy: -16.583 Dist. restrs. and SS energy: 5.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -300.667529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.667529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.839495 (E_RNA) where: Base-Base interactions energy: -215.671 where: short stacking energy: -67.859 Base-Backbone interact. energy: 1.957 local terms energy: -100.174958 where: bonds (distance) C4'-P energy: -20.547 bonds (distance) P-C4' energy: -23.946 flat angles C4'-P-C4' energy: -28.061 flat angles P-C4'-P energy: -13.833 tors. eta vs tors. theta energy: -13.789 Dist. restrs. and SS energy: 13.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -274.768863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.768863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.744733 (E_RNA) where: Base-Base interactions energy: -195.754 where: short stacking energy: -81.124 Base-Backbone interact. energy: -1.837 local terms energy: -102.154323 where: bonds (distance) C4'-P energy: -19.879 bonds (distance) P-C4' energy: -22.327 flat angles C4'-P-C4' energy: -17.598 flat angles P-C4'-P energy: -18.491 tors. eta vs tors. theta energy: -23.861 Dist. restrs. and SS energy: 24.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -369.974597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.974597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.783398 (E_RNA) where: Base-Base interactions energy: -278.938 where: short stacking energy: -108.260 Base-Backbone interact. energy: 0.308 local terms energy: -100.381971 where: bonds (distance) C4'-P energy: -18.659 bonds (distance) P-C4' energy: -23.212 flat angles C4'-P-C4' energy: -21.377 flat angles P-C4'-P energy: -8.815 tors. eta vs tors. theta energy: -28.320 Dist. restrs. and SS energy: 8.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -229.467147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.467147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.230576 (E_RNA) where: Base-Base interactions energy: -160.416 where: short stacking energy: -60.223 Base-Backbone interact. energy: 0.446 local terms energy: -92.746052 where: bonds (distance) C4'-P energy: -21.461 bonds (distance) P-C4' energy: -30.636 flat angles C4'-P-C4' energy: -9.932 flat angles P-C4'-P energy: -14.781 tors. eta vs tors. theta energy: -15.936 Dist. restrs. and SS energy: 22.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.485 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -396.303903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.303903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.868822 (E_RNA) where: Base-Base interactions energy: -289.420 where: short stacking energy: -100.637 Base-Backbone interact. energy: -1.463 local terms energy: -115.985772 where: bonds (distance) C4'-P energy: -29.439 bonds (distance) P-C4' energy: -30.807 flat angles C4'-P-C4' energy: -19.174 flat angles P-C4'-P energy: -16.998 tors. eta vs tors. theta energy: -19.568 Dist. restrs. and SS energy: 10.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -381.203708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.203708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.052681 (E_RNA) where: Base-Base interactions energy: -274.434 where: short stacking energy: -98.210 Base-Backbone interact. energy: -1.019 local terms energy: -117.864765 where: bonds (distance) C4'-P energy: -30.159 bonds (distance) P-C4' energy: -25.924 flat angles C4'-P-C4' energy: -27.759 flat angles P-C4'-P energy: -10.108 tors. eta vs tors. theta energy: -23.915 Dist. restrs. and SS energy: 10.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.265 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -382.291443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.291443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.574190 (E_RNA) where: Base-Base interactions energy: -281.381 where: short stacking energy: -106.819 Base-Backbone interact. energy: -1.127 local terms energy: -119.066606 where: bonds (distance) C4'-P energy: -26.846 bonds (distance) P-C4' energy: -30.173 flat angles C4'-P-C4' energy: -23.361 flat angles P-C4'-P energy: -16.865 tors. eta vs tors. theta energy: -21.822 Dist. restrs. and SS energy: 19.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -417.500019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.500019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.800991 (E_RNA) where: Base-Base interactions energy: -305.683 where: short stacking energy: -112.558 Base-Backbone interact. energy: -0.133 local terms energy: -122.588631 where: bonds (distance) C4'-P energy: -20.835 bonds (distance) P-C4' energy: -32.521 flat angles C4'-P-C4' energy: -25.865 flat angles P-C4'-P energy: -18.836 tors. eta vs tors. theta energy: -24.531 Dist. restrs. and SS energy: 10.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.604 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -346.487758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.487758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.658165 (E_RNA) where: Base-Base interactions energy: -249.863 where: short stacking energy: -99.889 Base-Backbone interact. energy: -1.511 local terms energy: -104.284823 where: bonds (distance) C4'-P energy: -26.279 bonds (distance) P-C4' energy: -23.111 flat angles C4'-P-C4' energy: -25.132 flat angles P-C4'-P energy: -10.798 tors. eta vs tors. theta energy: -18.965 Dist. restrs. and SS energy: 9.170 (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: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -371.352135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.352135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.864967 (E_RNA) where: Base-Base interactions energy: -273.605 where: short stacking energy: -100.784 Base-Backbone interact. energy: -0.160 local terms energy: -107.099682 where: bonds (distance) C4'-P energy: -25.265 bonds (distance) P-C4' energy: -23.783 flat angles C4'-P-C4' energy: -15.803 flat angles P-C4'-P energy: -17.642 tors. eta vs tors. theta energy: -24.606 Dist. restrs. and SS energy: 9.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -308.527718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.527718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.717249 (E_RNA) where: Base-Base interactions energy: -232.060 where: short stacking energy: -84.923 Base-Backbone interact. energy: -0.097 local terms energy: -91.560555 where: bonds (distance) C4'-P energy: -13.611 bonds (distance) P-C4' energy: -24.251 flat angles C4'-P-C4' energy: -23.158 flat angles P-C4'-P energy: -11.552 tors. eta vs tors. theta energy: -18.988 Dist. restrs. and SS energy: 15.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -345.269391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.269391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.039843 (E_RNA) where: Base-Base interactions energy: -254.365 where: short stacking energy: -89.871 Base-Backbone interact. energy: -0.238 local terms energy: -101.263064 where: bonds (distance) C4'-P energy: -18.213 bonds (distance) P-C4' energy: -25.782 flat angles C4'-P-C4' energy: -25.861 flat angles P-C4'-P energy: -13.275 tors. eta vs tors. theta energy: -18.132 Dist. restrs. and SS energy: 9.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.826 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -332.455991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.455991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.315029 (E_RNA) where: Base-Base interactions energy: -244.144 where: short stacking energy: -97.819 Base-Backbone interact. energy: -0.255 local terms energy: -106.915929 where: bonds (distance) C4'-P energy: -23.238 bonds (distance) P-C4' energy: -19.216 flat angles C4'-P-C4' energy: -18.574 flat angles P-C4'-P energy: -15.720 tors. eta vs tors. theta energy: -30.168 Dist. restrs. and SS energy: 18.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -292.353445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.353445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.119043 (E_RNA) where: Base-Base interactions energy: -219.247 where: short stacking energy: -79.963 Base-Backbone interact. energy: -1.437 local terms energy: -86.434641 where: bonds (distance) C4'-P energy: -21.797 bonds (distance) P-C4' energy: -15.669 flat angles C4'-P-C4' energy: -20.645 flat angles P-C4'-P energy: -13.486 tors. eta vs tors. theta energy: -14.836 Dist. restrs. and SS energy: 14.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -395.480750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.480750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.336766 (E_RNA) where: Base-Base interactions energy: -285.929 where: short stacking energy: -106.497 Base-Backbone interact. energy: -0.101 local terms energy: -121.654765 where: bonds (distance) C4'-P energy: -23.024 bonds (distance) P-C4' energy: -35.008 flat angles C4'-P-C4' energy: -21.102 flat angles P-C4'-P energy: -17.120 tors. eta vs tors. theta energy: -25.401 Dist. restrs. and SS energy: 11.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.348 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -398.775383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.775383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.317461 (E_RNA) where: Base-Base interactions energy: -285.569 where: short stacking energy: -112.211 Base-Backbone interact. energy: -0.360 local terms energy: -121.388264 where: bonds (distance) C4'-P energy: -27.274 bonds (distance) P-C4' energy: -25.614 flat angles C4'-P-C4' energy: -27.606 flat angles P-C4'-P energy: -16.946 tors. eta vs tors. theta energy: -23.949 Dist. restrs. and SS energy: 8.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -421.767993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.767993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.065665 (E_RNA) where: Base-Base interactions energy: -309.695 where: short stacking energy: -120.506 Base-Backbone interact. energy: -0.100 local terms energy: -123.972934 where: bonds (distance) C4'-P energy: -24.146 bonds (distance) P-C4' energy: -24.748 flat angles C4'-P-C4' energy: -29.646 flat angles P-C4'-P energy: -19.461 tors. eta vs tors. theta energy: -25.972 Dist. restrs. and SS energy: 10.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.703 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -379.668816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.668816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.225441 (E_RNA) where: Base-Base interactions energy: -272.790 where: short stacking energy: -103.476 Base-Backbone interact. energy: -0.295 local terms energy: -123.140722 where: bonds (distance) C4'-P energy: -24.976 bonds (distance) P-C4' energy: -32.718 flat angles C4'-P-C4' energy: -25.068 flat angles P-C4'-P energy: -18.496 tors. eta vs tors. theta energy: -21.883 Dist. restrs. and SS energy: 16.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -415.537943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.537943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.887381 (E_RNA) where: Base-Base interactions energy: -303.518 where: short stacking energy: -115.604 Base-Backbone interact. energy: -0.081 local terms energy: -119.288227 where: bonds (distance) C4'-P energy: -25.414 bonds (distance) P-C4' energy: -25.897 flat angles C4'-P-C4' energy: -22.076 flat angles P-C4'-P energy: -21.727 tors. eta vs tors. theta energy: -24.175 Dist. restrs. and SS energy: 7.349 (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: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -347.540029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.540029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.577867 (E_RNA) where: Base-Base interactions energy: -257.893 where: short stacking energy: -109.301 Base-Backbone interact. energy: -0.287 local terms energy: -109.397634 where: bonds (distance) C4'-P energy: -31.436 bonds (distance) P-C4' energy: -27.435 flat angles C4'-P-C4' energy: -20.433 flat angles P-C4'-P energy: -5.014 tors. eta vs tors. theta energy: -25.080 Dist. restrs. and SS energy: 20.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -406.123945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.123945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.487565 (E_RNA) where: Base-Base interactions energy: -287.634 where: short stacking energy: -111.511 Base-Backbone interact. energy: -0.284 local terms energy: -130.569912 where: bonds (distance) C4'-P energy: -24.411 bonds (distance) P-C4' energy: -29.751 flat angles C4'-P-C4' energy: -27.350 flat angles P-C4'-P energy: -19.285 tors. eta vs tors. theta energy: -29.773 Dist. restrs. and SS energy: 12.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -343.883726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.883726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.064128 (E_RNA) where: Base-Base interactions energy: -243.777 where: short stacking energy: -92.121 Base-Backbone interact. energy: -0.201 local terms energy: -111.085840 where: bonds (distance) C4'-P energy: -24.656 bonds (distance) P-C4' energy: -29.753 flat angles C4'-P-C4' energy: -22.221 flat angles P-C4'-P energy: -11.184 tors. eta vs tors. theta energy: -23.272 Dist. restrs. and SS energy: 11.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -330.141816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.141816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.833561 (E_RNA) where: Base-Base interactions energy: -241.925 where: short stacking energy: -78.010 Base-Backbone interact. energy: -1.214 local terms energy: -108.694201 where: bonds (distance) C4'-P energy: -17.634 bonds (distance) P-C4' energy: -33.140 flat angles C4'-P-C4' energy: -14.164 flat angles P-C4'-P energy: -19.558 tors. eta vs tors. theta energy: -24.198 Dist. restrs. and SS energy: 21.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -363.388788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.388788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.820021 (E_RNA) where: Base-Base interactions energy: -271.755 where: short stacking energy: -113.208 Base-Backbone interact. energy: -0.311 local terms energy: -101.753569 where: bonds (distance) C4'-P energy: -17.668 bonds (distance) P-C4' energy: -24.863 flat angles C4'-P-C4' energy: -20.713 flat angles P-C4'-P energy: -11.963 tors. eta vs tors. theta energy: -26.546 Dist. restrs. and SS energy: 10.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -411.435236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.435236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.488828 (E_RNA) where: Base-Base interactions energy: -307.973 where: short stacking energy: -108.179 Base-Backbone interact. energy: -0.240 local terms energy: -107.774280 where: bonds (distance) C4'-P energy: -25.795 bonds (distance) P-C4' energy: -23.906 flat angles C4'-P-C4' energy: -27.623 flat angles P-C4'-P energy: -9.353 tors. eta vs tors. theta energy: -21.097 Dist. restrs. and SS energy: 4.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.499 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -433.732732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.732732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.074550 (E_RNA) where: Base-Base interactions energy: -325.649 where: short stacking energy: -121.166 Base-Backbone interact. energy: -0.621 local terms energy: -120.804327 where: bonds (distance) C4'-P energy: -24.866 bonds (distance) P-C4' energy: -27.490 flat angles C4'-P-C4' energy: -23.268 flat angles P-C4'-P energy: -16.035 tors. eta vs tors. theta energy: -29.145 Dist. restrs. and SS energy: 13.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -398.937196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.937196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.388372 (E_RNA) where: Base-Base interactions energy: -282.239 where: short stacking energy: -108.295 Base-Backbone interact. energy: -1.804 local terms energy: -124.345601 where: bonds (distance) C4'-P energy: -24.194 bonds (distance) P-C4' energy: -30.654 flat angles C4'-P-C4' energy: -21.399 flat angles P-C4'-P energy: -25.065 tors. eta vs tors. theta energy: -23.033 Dist. restrs. and SS energy: 9.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -457.027571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.027571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.716236 (E_RNA) where: Base-Base interactions energy: -343.634 where: short stacking energy: -122.486 Base-Backbone interact. energy: -0.163 local terms energy: -114.919355 where: bonds (distance) C4'-P energy: -21.654 bonds (distance) P-C4' energy: -22.134 flat angles C4'-P-C4' energy: -28.588 flat angles P-C4'-P energy: -9.827 tors. eta vs tors. theta energy: -32.716 Dist. restrs. and SS energy: 1.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -407.810182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.810182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.678543 (E_RNA) where: Base-Base interactions energy: -298.496 where: short stacking energy: -118.190 Base-Backbone interact. energy: -1.031 local terms energy: -123.152476 where: bonds (distance) C4'-P energy: -19.024 bonds (distance) P-C4' energy: -28.005 flat angles C4'-P-C4' energy: -25.979 flat angles P-C4'-P energy: -18.202 tors. eta vs tors. theta energy: -31.942 Dist. restrs. and SS energy: 14.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -402.186084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.186084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.461747 (E_RNA) where: Base-Base interactions energy: -291.825 where: short stacking energy: -114.069 Base-Backbone interact. energy: 0.471 local terms energy: -126.418868 where: bonds (distance) C4'-P energy: -28.722 bonds (distance) P-C4' energy: -28.822 flat angles C4'-P-C4' energy: -26.010 flat angles P-C4'-P energy: -14.748 tors. eta vs tors. theta energy: -28.117 Dist. restrs. and SS energy: 14.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.312 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -378.220998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.220998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.576370 (E_RNA) where: Base-Base interactions energy: -276.184 where: short stacking energy: -102.158 Base-Backbone interact. energy: 0.564 local terms energy: -109.956303 where: bonds (distance) C4'-P energy: -19.606 bonds (distance) P-C4' energy: -24.744 flat angles C4'-P-C4' energy: -27.525 flat angles P-C4'-P energy: -11.226 tors. eta vs tors. theta energy: -26.855 Dist. restrs. and SS energy: 7.355 (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: 8 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -363.304183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.304183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.020725 (E_RNA) where: Base-Base interactions energy: -278.883 where: short stacking energy: -103.507 Base-Backbone interact. energy: 0.880 local terms energy: -115.017091 where: bonds (distance) C4'-P energy: -21.370 bonds (distance) P-C4' energy: -18.938 flat angles C4'-P-C4' energy: -24.110 flat angles P-C4'-P energy: -17.931 tors. eta vs tors. theta energy: -32.669 Dist. restrs. and SS energy: 29.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -371.560884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.560884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.295501 (E_RNA) where: Base-Base interactions energy: -274.571 where: short stacking energy: -106.095 Base-Backbone interact. energy: 1.404 local terms energy: -107.128453 where: bonds (distance) C4'-P energy: -24.935 bonds (distance) P-C4' energy: -26.418 flat angles C4'-P-C4' energy: -17.902 flat angles P-C4'-P energy: -13.355 tors. eta vs tors. theta energy: -24.520 Dist. restrs. and SS energy: 8.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -394.851822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.851822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.689034 (E_RNA) where: Base-Base interactions energy: -291.087 where: short stacking energy: -114.740 Base-Backbone interact. energy: -0.714 local terms energy: -113.888172 where: bonds (distance) C4'-P energy: -16.597 bonds (distance) P-C4' energy: -28.833 flat angles C4'-P-C4' energy: -24.120 flat angles P-C4'-P energy: -16.883 tors. eta vs tors. theta energy: -27.456 Dist. restrs. and SS energy: 10.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -440.041505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.041505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.169973 (E_RNA) where: Base-Base interactions energy: -327.242 where: short stacking energy: -123.613 Base-Backbone interact. energy: -0.236 local terms energy: -121.691378 where: bonds (distance) C4'-P energy: -31.451 bonds (distance) P-C4' energy: -27.064 flat angles C4'-P-C4' energy: -21.027 flat angles P-C4'-P energy: -17.194 tors. eta vs tors. theta energy: -24.956 Dist. restrs. and SS energy: 9.128 (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: 6 Temperature: 0.950000 Total energy: -421.611788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.611788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.667143 (E_RNA) where: Base-Base interactions energy: -308.874 where: short stacking energy: -108.633 Base-Backbone interact. energy: 1.645 local terms energy: -122.688133 where: bonds (distance) C4'-P energy: -33.728 bonds (distance) P-C4' energy: -27.871 flat angles C4'-P-C4' energy: -22.296 flat angles P-C4'-P energy: -19.582 tors. eta vs tors. theta energy: -19.210 Dist. restrs. and SS energy: 8.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -479.528344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.528344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.670076 (E_RNA) where: Base-Base interactions energy: -362.572 where: short stacking energy: -129.769 Base-Backbone interact. energy: -0.213 local terms energy: -120.885573 where: bonds (distance) C4'-P energy: -21.732 bonds (distance) P-C4' energy: -20.955 flat angles C4'-P-C4' energy: -28.984 flat angles P-C4'-P energy: -17.481 tors. eta vs tors. theta energy: -31.734 Dist. restrs. and SS energy: 4.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -407.788761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.788761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.524307 (E_RNA) where: Base-Base interactions energy: -286.960 where: short stacking energy: -116.773 Base-Backbone interact. energy: -0.051 local terms energy: -130.801314 where: bonds (distance) C4'-P energy: -24.420 bonds (distance) P-C4' energy: -25.538 flat angles C4'-P-C4' energy: -34.692 flat angles P-C4'-P energy: -19.400 tors. eta vs tors. theta energy: -26.752 Dist. restrs. and SS energy: 8.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.289 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -434.551152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.551152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.831491 (E_RNA) where: Base-Base interactions energy: -320.937 where: short stacking energy: -116.854 Base-Backbone interact. energy: 0.697 local terms energy: -122.124979 where: bonds (distance) C4'-P energy: -26.967 bonds (distance) P-C4' energy: -23.775 flat angles C4'-P-C4' energy: -27.047 flat angles P-C4'-P energy: -14.361 tors. eta vs tors. theta energy: -29.975 Dist. restrs. and SS energy: 6.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.533 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -398.746831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.746831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.576206 (E_RNA) where: Base-Base interactions energy: -295.279 where: short stacking energy: -118.285 Base-Backbone interact. energy: 1.453 local terms energy: -114.749712 where: bonds (distance) C4'-P energy: -22.592 bonds (distance) P-C4' energy: -18.498 flat angles C4'-P-C4' energy: -17.860 flat angles P-C4'-P energy: -19.926 tors. eta vs tors. theta energy: -35.873 Dist. restrs. and SS energy: 9.829 (S_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: 6 Temperature: 1.200000 Total energy: -399.398882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.398882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.787928 (E_RNA) where: Base-Base interactions energy: -298.786 where: short stacking energy: -122.637 Base-Backbone interact. energy: -0.561 local terms energy: -121.440587 where: bonds (distance) C4'-P energy: -24.312 bonds (distance) P-C4' energy: -22.506 flat angles C4'-P-C4' energy: -23.723 flat angles P-C4'-P energy: -15.581 tors. eta vs tors. theta energy: -35.319 Dist. restrs. and SS energy: 21.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -383.901691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.901691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.108346 (E_RNA) where: Base-Base interactions energy: -280.210 where: short stacking energy: -108.562 Base-Backbone interact. energy: -0.383 local terms energy: -121.515733 where: bonds (distance) C4'-P energy: -24.337 bonds (distance) P-C4' energy: -31.405 flat angles C4'-P-C4' energy: -22.491 flat angles P-C4'-P energy: -16.969 tors. eta vs tors. theta energy: -26.313 Dist. restrs. and SS energy: 18.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -429.949516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.949516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.683572 (E_RNA) where: Base-Base interactions energy: -310.991 where: short stacking energy: -119.658 Base-Backbone interact. energy: 0.251 local terms energy: -126.943296 where: bonds (distance) C4'-P energy: -16.920 bonds (distance) P-C4' energy: -28.740 flat angles C4'-P-C4' energy: -27.647 flat angles P-C4'-P energy: -16.224 tors. eta vs tors. theta energy: -37.412 Dist. restrs. and SS energy: 7.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -375.851477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.851477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.725724 (E_RNA) where: Base-Base interactions energy: -279.151 where: short stacking energy: -97.944 Base-Backbone interact. energy: 0.197 local terms energy: -103.772199 where: bonds (distance) C4'-P energy: -20.554 bonds (distance) P-C4' energy: -23.185 flat angles C4'-P-C4' energy: -17.173 flat angles P-C4'-P energy: -12.680 tors. eta vs tors. theta energy: -30.181 Dist. restrs. and SS energy: 6.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -443.976260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.976260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.466396 (E_RNA) where: Base-Base interactions energy: -341.596 where: short stacking energy: -122.908 Base-Backbone interact. energy: 1.134 local terms energy: -116.491852 where: bonds (distance) C4'-P energy: -27.311 bonds (distance) P-C4' energy: -31.681 flat angles C4'-P-C4' energy: -18.013 flat angles P-C4'-P energy: -12.492 tors. eta vs tors. theta energy: -26.995 Dist. restrs. and SS energy: 12.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.487 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -504.271700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.271700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.928233 (E_RNA) where: Base-Base interactions energy: -369.120 where: short stacking energy: -133.694 Base-Backbone interact. energy: -0.158 local terms energy: -136.649947 where: bonds (distance) C4'-P energy: -29.262 bonds (distance) P-C4' energy: -22.409 flat angles C4'-P-C4' energy: -32.269 flat angles P-C4'-P energy: -19.233 tors. eta vs tors. theta energy: -33.477 Dist. restrs. and SS energy: 1.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -428.768710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.768710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.316957 (E_RNA) where: Base-Base interactions energy: -327.653 where: short stacking energy: -107.092 Base-Backbone interact. energy: -0.479 local terms energy: -107.433798 where: bonds (distance) C4'-P energy: -26.345 bonds (distance) P-C4' energy: -22.822 flat angles C4'-P-C4' energy: -17.833 flat angles P-C4'-P energy: -19.313 tors. eta vs tors. theta energy: -21.122 Dist. restrs. and SS energy: 3.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.248 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -447.953029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.953029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.451428 (E_RNA) where: Base-Base interactions energy: -328.455 where: short stacking energy: -123.315 Base-Backbone interact. energy: -0.146 local terms energy: -124.925151 where: bonds (distance) C4'-P energy: -21.966 bonds (distance) P-C4' energy: -22.451 flat angles C4'-P-C4' energy: -24.623 flat angles P-C4'-P energy: -20.660 tors. eta vs tors. theta energy: -35.225 Dist. restrs. and SS energy: 5.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -392.607257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.607257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.309883 (E_RNA) where: Base-Base interactions energy: -295.059 where: short stacking energy: -100.431 Base-Backbone interact. energy: 0.279 local terms energy: -109.195352 where: bonds (distance) C4'-P energy: -19.356 bonds (distance) P-C4' energy: -25.715 flat angles C4'-P-C4' energy: -26.234 flat angles P-C4'-P energy: -16.557 tors. eta vs tors. theta energy: -21.334 Dist. restrs. and SS energy: 10.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.665 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -404.908463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.908463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.049268 (E_RNA) where: Base-Base interactions energy: -296.584 where: short stacking energy: -127.379 Base-Backbone interact. energy: -0.438 local terms energy: -128.027388 where: bonds (distance) C4'-P energy: -23.171 bonds (distance) P-C4' energy: -28.461 flat angles C4'-P-C4' energy: -29.040 flat angles P-C4'-P energy: -14.127 tors. eta vs tors. theta energy: -33.228 Dist. restrs. and SS energy: 20.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -404.696524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.696524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.678811 (E_RNA) where: Base-Base interactions energy: -285.059 where: short stacking energy: -121.625 Base-Backbone interact. energy: -0.528 local terms energy: -137.091567 where: bonds (distance) C4'-P energy: -24.479 bonds (distance) P-C4' energy: -29.938 flat angles C4'-P-C4' energy: -31.048 flat angles P-C4'-P energy: -14.937 tors. eta vs tors. theta energy: -36.689 Dist. restrs. and SS energy: 17.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -442.053583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.053583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.669246 (E_RNA) where: Base-Base interactions energy: -333.317 where: short stacking energy: -128.462 Base-Backbone interact. energy: -0.169 local terms energy: -117.183374 where: bonds (distance) C4'-P energy: -22.044 bonds (distance) P-C4' energy: -17.287 flat angles C4'-P-C4' energy: -27.361 flat angles P-C4'-P energy: -14.325 tors. eta vs tors. theta energy: -36.167 Dist. restrs. and SS energy: 8.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -392.589977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.589977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.806791 (E_RNA) where: Base-Base interactions energy: -305.565 where: short stacking energy: -121.531 Base-Backbone interact. energy: 2.550 local terms energy: -98.792087 where: bonds (distance) C4'-P energy: -17.602 bonds (distance) P-C4' energy: -21.922 flat angles C4'-P-C4' energy: -18.274 flat angles P-C4'-P energy: -13.279 tors. eta vs tors. theta energy: -27.715 Dist. restrs. and SS energy: 9.217 (S_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: 7 Temperature: 1.350000 Total energy: -397.945169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.945169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.148861 (E_RNA) where: Base-Base interactions energy: -284.125 where: short stacking energy: -122.555 Base-Backbone interact. energy: 0.318 local terms energy: -124.341746 where: bonds (distance) C4'-P energy: -14.079 bonds (distance) P-C4' energy: -34.252 flat angles C4'-P-C4' energy: -24.165 flat angles P-C4'-P energy: -17.741 tors. eta vs tors. theta energy: -34.105 Dist. restrs. and SS energy: 10.204 (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: 8 Temperature: 0.900000 Total energy: -501.202683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.202683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.109069 (E_RNA) where: Base-Base interactions energy: -372.581 where: short stacking energy: -138.613 Base-Backbone interact. energy: 0.887 local terms energy: -132.415641 where: bonds (distance) C4'-P energy: -24.740 bonds (distance) P-C4' energy: -28.074 flat angles C4'-P-C4' energy: -28.110 flat angles P-C4'-P energy: -19.013 tors. eta vs tors. theta energy: -32.479 Dist. restrs. and SS energy: 2.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -441.061988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.061988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.124321 (E_RNA) where: Base-Base interactions energy: -329.051 where: short stacking energy: -117.665 Base-Backbone interact. energy: -0.224 local terms energy: -126.063216 where: bonds (distance) C4'-P energy: -24.921 bonds (distance) P-C4' energy: -28.087 flat angles C4'-P-C4' energy: -25.351 flat angles P-C4'-P energy: -21.433 tors. eta vs tors. theta energy: -26.271 Dist. restrs. and SS energy: 13.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.214 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -480.659991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.659991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.285797 (E_RNA) where: Base-Base interactions energy: -357.286 where: short stacking energy: -136.322 Base-Backbone interact. energy: 0.469 local terms energy: -129.469003 where: bonds (distance) C4'-P energy: -21.296 bonds (distance) P-C4' energy: -24.055 flat angles C4'-P-C4' energy: -31.769 flat angles P-C4'-P energy: -20.321 tors. eta vs tors. theta energy: -32.028 Dist. restrs. and SS energy: 5.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -441.791629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.791629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.047068 (E_RNA) where: Base-Base interactions energy: -343.052 where: short stacking energy: -126.178 Base-Backbone interact. energy: -0.801 local terms energy: -108.704481 where: bonds (distance) C4'-P energy: -23.280 bonds (distance) P-C4' energy: -25.016 flat angles C4'-P-C4' energy: -15.183 flat angles P-C4'-P energy: -17.851 tors. eta vs tors. theta energy: -27.374 Dist. restrs. and SS energy: 9.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.510 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -414.417222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.417222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.420567 (E_RNA) where: Base-Base interactions energy: -305.275 where: short stacking energy: -122.344 Base-Backbone interact. energy: -0.584 local terms energy: -131.654389 where: bonds (distance) C4'-P energy: -24.086 bonds (distance) P-C4' energy: -27.060 flat angles C4'-P-C4' energy: -27.897 flat angles P-C4'-P energy: -16.677 tors. eta vs tors. theta energy: -35.935 Dist. restrs. and SS energy: 23.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -464.533698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.533698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.885758 (E_RNA) where: Base-Base interactions energy: -331.333 where: short stacking energy: -118.218 Base-Backbone interact. energy: -0.389 local terms energy: -138.163858 where: bonds (distance) C4'-P energy: -29.434 bonds (distance) P-C4' energy: -22.179 flat angles C4'-P-C4' energy: -28.341 flat angles P-C4'-P energy: -19.685 tors. eta vs tors. theta energy: -38.525 Dist. restrs. and SS energy: 5.352 (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: 10 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -472.177910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.177910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.872804 (E_RNA) where: Base-Base interactions energy: -350.645 where: short stacking energy: -132.682 Base-Backbone interact. energy: 0.067 local terms energy: -126.294923 where: bonds (distance) C4'-P energy: -26.491 bonds (distance) P-C4' energy: -17.913 flat angles C4'-P-C4' energy: -22.921 flat angles P-C4'-P energy: -19.572 tors. eta vs tors. theta energy: -39.398 Dist. restrs. and SS energy: 4.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -399.035339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.035339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.606793 (E_RNA) where: Base-Base interactions energy: -290.885 where: short stacking energy: -109.364 Base-Backbone interact. energy: -0.205 local terms energy: -125.517701 where: bonds (distance) C4'-P energy: -24.571 bonds (distance) P-C4' energy: -28.314 flat angles C4'-P-C4' energy: -24.852 flat angles P-C4'-P energy: -20.118 tors. eta vs tors. theta energy: -27.663 Dist. restrs. and SS energy: 17.571 (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: 7 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -425.422469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.422469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.299157 (E_RNA) where: Base-Base interactions energy: -320.247 where: short stacking energy: -119.085 Base-Backbone interact. energy: -0.017 local terms energy: -107.034509 where: bonds (distance) C4'-P energy: -18.867 bonds (distance) P-C4' energy: -22.773 flat angles C4'-P-C4' energy: -24.003 flat angles P-C4'-P energy: -10.569 tors. eta vs tors. theta energy: -30.823 Dist. restrs. and SS energy: 1.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -419.457181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.457181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.751217 (E_RNA) where: Base-Base interactions energy: -317.585 where: short stacking energy: -128.533 Base-Backbone interact. energy: 0.063 local terms energy: -111.228993 where: bonds (distance) C4'-P energy: -8.394 bonds (distance) P-C4' energy: -23.904 flat angles C4'-P-C4' energy: -27.439 flat angles P-C4'-P energy: -9.359 tors. eta vs tors. theta energy: -42.133 Dist. restrs. and SS energy: 9.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -504.584411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.584411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.088395 (E_RNA) where: Base-Base interactions energy: -366.573 where: short stacking energy: -133.900 Base-Backbone interact. energy: 2.090 local terms energy: -142.605161 where: bonds (distance) C4'-P energy: -21.889 bonds (distance) P-C4' energy: -33.397 flat angles C4'-P-C4' energy: -25.373 flat angles P-C4'-P energy: -24.766 tors. eta vs tors. theta energy: -37.181 Dist. restrs. and SS energy: 2.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -484.203969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.203969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.643605 (E_RNA) where: Base-Base interactions energy: -348.237 where: short stacking energy: -132.571 Base-Backbone interact. energy: -0.005 local terms energy: -140.424447 where: bonds (distance) C4'-P energy: -29.700 bonds (distance) P-C4' energy: -32.006 flat angles C4'-P-C4' energy: -25.644 flat angles P-C4'-P energy: -23.661 tors. eta vs tors. theta energy: -29.413 Dist. restrs. and SS energy: 4.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -453.295712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.295712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.710779 (E_RNA) where: Base-Base interactions energy: -344.142 where: short stacking energy: -133.558 Base-Backbone interact. energy: -0.782 local terms energy: -120.786586 where: bonds (distance) C4'-P energy: -32.081 bonds (distance) P-C4' energy: -21.563 flat angles C4'-P-C4' energy: -14.857 flat angles P-C4'-P energy: -21.825 tors. eta vs tors. theta energy: -30.461 Dist. restrs. and SS energy: 12.415 (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: 1 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -457.856589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.856589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.949141 (E_RNA) where: Base-Base interactions energy: -340.133 where: short stacking energy: -132.330 Base-Backbone interact. energy: -0.179 local terms energy: -126.748331 where: bonds (distance) C4'-P energy: -26.478 bonds (distance) P-C4' energy: -24.884 flat angles C4'-P-C4' energy: -24.450 flat angles P-C4'-P energy: -19.973 tors. eta vs tors. theta energy: -30.963 Dist. restrs. and SS energy: 8.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.112 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -426.301163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.301163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.643796 (E_RNA) where: Base-Base interactions energy: -323.287 where: short stacking energy: -125.340 Base-Backbone interact. energy: 0.081 local terms energy: -123.438446 where: bonds (distance) C4'-P energy: -21.453 bonds (distance) P-C4' energy: -25.430 flat angles C4'-P-C4' energy: -23.599 flat angles P-C4'-P energy: -17.752 tors. eta vs tors. theta energy: -35.205 Dist. restrs. and SS energy: 20.343 (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: 10 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -488.793143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.793143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.748191 (E_RNA) where: Base-Base interactions energy: -365.236 where: short stacking energy: -143.025 Base-Backbone interact. energy: 1.572 local terms energy: -130.084614 where: bonds (distance) C4'-P energy: -25.409 bonds (distance) P-C4' energy: -15.092 flat angles C4'-P-C4' energy: -29.119 flat angles P-C4'-P energy: -20.661 tors. eta vs tors. theta energy: -39.803 Dist. restrs. and SS energy: 4.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -490.330871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.330871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.828810 (E_RNA) where: Base-Base interactions energy: -364.334 where: short stacking energy: -141.072 Base-Backbone interact. energy: 1.126 local terms energy: -129.620088 where: bonds (distance) C4'-P energy: -17.426 bonds (distance) P-C4' energy: -25.997 flat angles C4'-P-C4' energy: -27.630 flat angles P-C4'-P energy: -14.713 tors. eta vs tors. theta energy: -43.854 Dist. restrs. and SS energy: 2.498 (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: 7 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -441.332766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.332766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.002510 (E_RNA) where: Base-Base interactions energy: -326.569 where: short stacking energy: -127.291 Base-Backbone interact. energy: -1.769 local terms energy: -122.665342 where: bonds (distance) C4'-P energy: -20.467 bonds (distance) P-C4' energy: -23.363 flat angles C4'-P-C4' energy: -28.350 flat angles P-C4'-P energy: -15.478 tors. eta vs tors. theta energy: -35.007 Dist. restrs. and SS energy: 9.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -388.404239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.404239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.033807 (E_RNA) where: Base-Base interactions energy: -294.327 where: short stacking energy: -115.971 Base-Backbone interact. energy: -1.455 local terms energy: -107.252192 where: bonds (distance) C4'-P energy: -24.711 bonds (distance) P-C4' energy: -16.339 flat angles C4'-P-C4' energy: -23.549 flat angles P-C4'-P energy: -10.462 tors. eta vs tors. theta energy: -32.192 Dist. restrs. and SS energy: 14.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -427.649556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.649556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.396439 (E_RNA) where: Base-Base interactions energy: -317.191 where: short stacking energy: -118.673 Base-Backbone interact. energy: -0.211 local terms energy: -116.994963 where: bonds (distance) C4'-P energy: -21.685 bonds (distance) P-C4' energy: -17.451 flat angles C4'-P-C4' energy: -27.417 flat angles P-C4'-P energy: -14.769 tors. eta vs tors. theta energy: -35.673 Dist. restrs. and SS energy: 6.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -501.456831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.456831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.519426 (E_RNA) where: Base-Base interactions energy: -370.360 where: short stacking energy: -138.367 Base-Backbone interact. energy: 0.020 local terms energy: -134.179399 where: bonds (distance) C4'-P energy: -29.931 bonds (distance) P-C4' energy: -29.629 flat angles C4'-P-C4' energy: -31.270 flat angles P-C4'-P energy: -15.183 tors. eta vs tors. theta energy: -28.167 Dist. restrs. and SS energy: 3.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -516.537222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.537222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.248922 (E_RNA) where: Base-Base interactions energy: -375.900 where: short stacking energy: -142.280 Base-Backbone interact. energy: -0.074 local terms energy: -142.275256 where: bonds (distance) C4'-P energy: -27.385 bonds (distance) P-C4' energy: -27.682 flat angles C4'-P-C4' energy: -25.375 flat angles P-C4'-P energy: -24.094 tors. eta vs tors. theta energy: -37.740 Dist. restrs. and SS energy: 1.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -485.836555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.836555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.433268 (E_RNA) where: Base-Base interactions energy: -351.836 where: short stacking energy: -130.799 Base-Backbone interact. energy: -0.301 local terms energy: -137.296102 where: bonds (distance) C4'-P energy: -27.209 bonds (distance) P-C4' energy: -29.980 flat angles C4'-P-C4' energy: -28.100 flat angles P-C4'-P energy: -20.536 tors. eta vs tors. theta energy: -31.472 Dist. restrs. and SS energy: 3.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -453.926962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.926962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.598464 (E_RNA) where: Base-Base interactions energy: -331.375 where: short stacking energy: -129.522 Base-Backbone interact. energy: -1.144 local terms energy: -135.079596 where: bonds (distance) C4'-P energy: -21.741 bonds (distance) P-C4' energy: -26.585 flat angles C4'-P-C4' energy: -29.844 flat angles P-C4'-P energy: -23.562 tors. eta vs tors. theta energy: -33.347 Dist. restrs. and SS energy: 13.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -503.550856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.550856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.802942 (E_RNA) where: Base-Base interactions energy: -366.037 where: short stacking energy: -139.058 Base-Backbone interact. energy: -0.817 local terms energy: -140.948893 where: bonds (distance) C4'-P energy: -28.272 bonds (distance) P-C4' energy: -24.526 flat angles C4'-P-C4' energy: -30.198 flat angles P-C4'-P energy: -19.177 tors. eta vs tors. theta energy: -38.777 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: 6, replica: 8 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -420.958917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.958917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.609872 (E_RNA) where: Base-Base interactions energy: -318.230 where: short stacking energy: -117.530 Base-Backbone interact. energy: -1.201 local terms energy: -126.178396 where: bonds (distance) C4'-P energy: -21.450 bonds (distance) P-C4' energy: -27.156 flat angles C4'-P-C4' energy: -27.183 flat angles P-C4'-P energy: -21.386 tors. eta vs tors. theta energy: -29.003 Dist. restrs. and SS energy: 24.651 (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: 2 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -521.613604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.613604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.460413 (E_RNA) where: Base-Base interactions energy: -389.329 where: short stacking energy: -141.919 Base-Backbone interact. energy: -0.008 local terms energy: -133.123734 where: bonds (distance) C4'-P energy: -24.202 bonds (distance) P-C4' energy: -26.288 flat angles C4'-P-C4' energy: -21.736 flat angles P-C4'-P energy: -15.795 tors. eta vs tors. theta energy: -45.102 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -434.961270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.961270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.215043 (E_RNA) where: Base-Base interactions energy: -324.926 where: short stacking energy: -120.956 Base-Backbone interact. energy: -0.063 local terms energy: -113.226277 where: bonds (distance) C4'-P energy: -25.966 bonds (distance) P-C4' energy: -21.123 flat angles C4'-P-C4' energy: -15.393 flat angles P-C4'-P energy: -17.311 tors. eta vs tors. theta energy: -33.434 Dist. restrs. and SS energy: 3.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -441.335529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.335529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.115861 (E_RNA) where: Base-Base interactions energy: -327.824 where: short stacking energy: -117.878 Base-Backbone interact. energy: 0.183 local terms energy: -119.474180 where: bonds (distance) C4'-P energy: -21.162 bonds (distance) P-C4' energy: -31.065 flat angles C4'-P-C4' energy: -23.140 flat angles P-C4'-P energy: -7.074 tors. eta vs tors. theta energy: -37.034 Dist. restrs. and SS energy: 5.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -358.252034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.252034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.173146 (E_RNA) where: Base-Base interactions energy: -255.557 where: short stacking energy: -99.387 Base-Backbone interact. energy: -0.586 local terms energy: -116.029586 where: bonds (distance) C4'-P energy: -24.673 bonds (distance) P-C4' energy: -19.743 flat angles C4'-P-C4' energy: -26.104 flat angles P-C4'-P energy: -12.365 tors. eta vs tors. theta energy: -33.144 Dist. restrs. and SS energy: 13.921 (S_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: 11 Temperature: 0.900000 Total energy: -509.306436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.306436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.246120 (E_RNA) where: Base-Base interactions energy: -367.761 where: short stacking energy: -131.733 Base-Backbone interact. energy: -0.107 local terms energy: -142.378716 where: bonds (distance) C4'-P energy: -25.696 bonds (distance) P-C4' energy: -32.812 flat angles C4'-P-C4' energy: -31.873 flat angles P-C4'-P energy: -18.279 tors. eta vs tors. theta energy: -33.719 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: 2, replica: 6 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -526.636805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.636805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.713145 (E_RNA) where: Base-Base interactions energy: -387.387 where: short stacking energy: -140.271 Base-Backbone interact. energy: -0.210 local terms energy: -140.116244 where: bonds (distance) C4'-P energy: -30.045 bonds (distance) P-C4' energy: -25.710 flat angles C4'-P-C4' energy: -21.623 flat angles P-C4'-P energy: -25.111 tors. eta vs tors. theta energy: -37.627 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -493.276498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.276498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.262782 (E_RNA) where: Base-Base interactions energy: -365.356 where: short stacking energy: -140.187 Base-Backbone interact. energy: -0.367 local terms energy: -129.539546 where: bonds (distance) C4'-P energy: -21.928 bonds (distance) P-C4' energy: -31.243 flat angles C4'-P-C4' energy: -20.427 flat angles P-C4'-P energy: -22.521 tors. eta vs tors. theta energy: -33.421 Dist. restrs. and SS energy: 1.986 (S_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: 11 Temperature: 1.050000 Total energy: -507.676540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.676540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.119735 (E_RNA) where: Base-Base interactions energy: -376.234 where: short stacking energy: -144.950 Base-Backbone interact. energy: 0.183 local terms energy: -134.069232 where: bonds (distance) C4'-P energy: -26.789 bonds (distance) P-C4' energy: -27.959 flat angles C4'-P-C4' energy: -25.371 flat angles P-C4'-P energy: -17.907 tors. eta vs tors. theta energy: -36.043 Dist. restrs. and SS energy: 2.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -440.791662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.791662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.881642 (E_RNA) where: Base-Base interactions energy: -318.221 where: short stacking energy: -115.472 Base-Backbone interact. energy: -1.223 local terms energy: -128.548161 where: bonds (distance) C4'-P energy: -22.135 bonds (distance) P-C4' energy: -27.935 flat angles C4'-P-C4' energy: -29.317 flat angles P-C4'-P energy: -17.981 tors. eta vs tors. theta energy: -31.180 Dist. restrs. and SS energy: 7.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -544.951128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.951128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.535269 (E_RNA) where: Base-Base interactions energy: -402.221 where: short stacking energy: -146.198 Base-Backbone interact. energy: 0.096 local terms energy: -143.410680 where: bonds (distance) C4'-P energy: -20.892 bonds (distance) P-C4' energy: -27.361 flat angles C4'-P-C4' energy: -26.490 flat angles P-C4'-P energy: -22.853 tors. eta vs tors. theta energy: -45.814 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -416.092451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.092451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.309776 (E_RNA) where: Base-Base interactions energy: -311.472 where: short stacking energy: -116.406 Base-Backbone interact. energy: -0.679 local terms energy: -123.547780 where: bonds (distance) C4'-P energy: -21.074 bonds (distance) P-C4' energy: -27.013 flat angles C4'-P-C4' energy: -21.121 flat angles P-C4'-P energy: -18.507 tors. eta vs tors. theta energy: -35.833 Dist. restrs. and SS energy: 17.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.388 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -448.288250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.288250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.536541 (E_RNA) where: Base-Base interactions energy: -327.663 where: short stacking energy: -111.290 Base-Backbone interact. energy: -0.107 local terms energy: -123.766181 where: bonds (distance) C4'-P energy: -28.423 bonds (distance) P-C4' energy: -25.956 flat angles C4'-P-C4' energy: -23.810 flat angles P-C4'-P energy: -16.951 tors. eta vs tors. theta energy: -28.626 Dist. restrs. and SS energy: 3.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -449.742433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.742433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.300502 (E_RNA) where: Base-Base interactions energy: -328.122 where: short stacking energy: -129.524 Base-Backbone interact. energy: -0.105 local terms energy: -129.072676 where: bonds (distance) C4'-P energy: -19.049 bonds (distance) P-C4' energy: -29.964 flat angles C4'-P-C4' energy: -21.184 flat angles P-C4'-P energy: -20.043 tors. eta vs tors. theta energy: -38.833 Dist. restrs. and SS energy: 7.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -329.460747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.460747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.216215 (E_RNA) where: Base-Base interactions energy: -267.363 where: short stacking energy: -102.383 Base-Backbone interact. energy: -0.356 local terms energy: -89.498046 where: bonds (distance) C4'-P energy: -14.651 bonds (distance) P-C4' energy: -18.032 flat angles C4'-P-C4' energy: -21.805 flat angles P-C4'-P energy: -7.736 tors. eta vs tors. theta energy: -27.274 Dist. restrs. and SS energy: 27.755 (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: 12 Temperature: 0.900000 Total energy: -543.358038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.358038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.048976 (E_RNA) where: Base-Base interactions energy: -402.889 where: short stacking energy: -152.090 Base-Backbone interact. energy: -0.090 local terms energy: -141.070764 where: bonds (distance) C4'-P energy: -24.079 bonds (distance) P-C4' energy: -25.611 flat angles C4'-P-C4' energy: -31.055 flat angles P-C4'-P energy: -21.432 tors. eta vs tors. theta energy: -38.895 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -516.358079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.358079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.863208 (E_RNA) where: Base-Base interactions energy: -374.125 where: short stacking energy: -138.489 Base-Backbone interact. energy: -0.193 local terms energy: -144.544512 where: bonds (distance) C4'-P energy: -18.599 bonds (distance) P-C4' energy: -33.794 flat angles C4'-P-C4' energy: -33.908 flat angles P-C4'-P energy: -20.120 tors. eta vs tors. theta energy: -38.123 Dist. restrs. and SS energy: 2.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -525.075524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.075524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.905721 (E_RNA) where: Base-Base interactions energy: -374.302 where: short stacking energy: -141.087 Base-Backbone interact. energy: -0.046 local terms energy: -152.557191 where: bonds (distance) C4'-P energy: -29.927 bonds (distance) P-C4' energy: -24.817 flat angles C4'-P-C4' energy: -31.267 flat angles P-C4'-P energy: -24.513 tors. eta vs tors. theta energy: -42.032 Dist. restrs. and SS energy: 1.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -494.599947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.599947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.720918 (E_RNA) where: Base-Base interactions energy: -362.701 where: short stacking energy: -139.657 Base-Backbone interact. energy: -0.606 local terms energy: -133.413478 where: bonds (distance) C4'-P energy: -24.628 bonds (distance) P-C4' energy: -28.301 flat angles C4'-P-C4' energy: -29.219 flat angles P-C4'-P energy: -16.572 tors. eta vs tors. theta energy: -34.694 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: 5, replica: 2 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -557.634498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.634498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.855203 (E_RNA) where: Base-Base interactions energy: -415.800 where: short stacking energy: -156.961 Base-Backbone interact. energy: -0.006 local terms energy: -142.049123 where: bonds (distance) C4'-P energy: -17.379 bonds (distance) P-C4' energy: -25.044 flat angles C4'-P-C4' energy: -31.821 flat angles P-C4'-P energy: -21.534 tors. eta vs tors. theta energy: -46.271 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: 5 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -439.186052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.186052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.626428 (E_RNA) where: Base-Base interactions energy: -321.169 where: short stacking energy: -119.563 Base-Backbone interact. energy: -0.216 local terms energy: -127.172812 where: bonds (distance) C4'-P energy: -23.884 bonds (distance) P-C4' energy: -28.651 flat angles C4'-P-C4' energy: -23.472 flat angles P-C4'-P energy: -18.080 tors. eta vs tors. theta energy: -33.085 Dist. restrs. and SS energy: 8.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.931 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -455.553838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.553838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.778178 (E_RNA) where: Base-Base interactions energy: -337.009 where: short stacking energy: -131.200 Base-Backbone interact. energy: 3.763 local terms energy: -127.532212 where: bonds (distance) C4'-P energy: -18.402 bonds (distance) P-C4' energy: -25.308 flat angles C4'-P-C4' energy: -27.685 flat angles P-C4'-P energy: -18.080 tors. eta vs tors. theta energy: -38.057 Dist. restrs. and SS energy: 5.224 (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: 8 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -396.302083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.302083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.097893 (E_RNA) where: Base-Base interactions energy: -308.647 where: short stacking energy: -117.909 Base-Backbone interact. energy: 0.812 local terms energy: -107.418948 where: bonds (distance) C4'-P energy: -19.910 bonds (distance) P-C4' energy: -17.204 flat angles C4'-P-C4' energy: -20.484 flat angles P-C4'-P energy: -19.230 tors. eta vs tors. theta energy: -30.591 Dist. restrs. and SS energy: 16.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.156 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -433.310079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.310079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.726210 (E_RNA) where: Base-Base interactions energy: -315.925 where: short stacking energy: -123.410 Base-Backbone interact. energy: -0.092 local terms energy: -120.708784 where: bonds (distance) C4'-P energy: -14.060 bonds (distance) P-C4' energy: -22.903 flat angles C4'-P-C4' energy: -30.255 flat angles P-C4'-P energy: -17.506 tors. eta vs tors. theta energy: -35.985 Dist. restrs. and SS energy: 3.416 (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: 3 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -298.626454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.626454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.237461 (E_RNA) where: Base-Base interactions energy: -233.902 where: short stacking energy: -92.347 Base-Backbone interact. energy: -0.728 local terms energy: -91.606942 where: bonds (distance) C4'-P energy: -21.845 bonds (distance) P-C4' energy: -21.142 flat angles C4'-P-C4' energy: -22.469 flat angles P-C4'-P energy: -5.523 tors. eta vs tors. theta energy: -20.628 Dist. restrs. and SS energy: 27.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -550.533453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.533453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.304192 (E_RNA) where: Base-Base interactions energy: -400.849 where: short stacking energy: -145.485 Base-Backbone interact. energy: 0.669 local terms energy: -151.124376 where: bonds (distance) C4'-P energy: -22.095 bonds (distance) P-C4' energy: -32.337 flat angles C4'-P-C4' energy: -31.534 flat angles P-C4'-P energy: -25.821 tors. eta vs tors. theta energy: -39.338 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -530.780501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.780501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.291997 (E_RNA) where: Base-Base interactions energy: -386.692 where: short stacking energy: -147.476 Base-Backbone interact. energy: -0.105 local terms energy: -145.495413 where: bonds (distance) C4'-P energy: -29.291 bonds (distance) P-C4' energy: -25.416 flat angles C4'-P-C4' energy: -32.075 flat angles P-C4'-P energy: -17.039 tors. eta vs tors. theta energy: -41.675 Dist. restrs. and SS energy: 1.511 (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: 9 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -509.693079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.693079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.025158 (E_RNA) where: Base-Base interactions energy: -377.477 where: short stacking energy: -137.882 Base-Backbone interact. energy: -0.909 local terms energy: -133.639596 where: bonds (distance) C4'-P energy: -22.530 bonds (distance) P-C4' energy: -30.118 flat angles C4'-P-C4' energy: -27.067 flat angles P-C4'-P energy: -15.902 tors. eta vs tors. theta energy: -38.023 Dist. restrs. and SS energy: 2.332 (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: 2 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -563.909311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.909311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.112954 (E_RNA) where: Base-Base interactions energy: -412.401 where: short stacking energy: -154.295 Base-Backbone interact. energy: -0.002 local terms energy: -151.710582 where: bonds (distance) C4'-P energy: -24.324 bonds (distance) P-C4' energy: -30.769 flat angles C4'-P-C4' energy: -28.709 flat angles P-C4'-P energy: -21.819 tors. eta vs tors. theta energy: -46.090 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -481.131406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.131406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.845505 (E_RNA) where: Base-Base interactions energy: -362.518 where: short stacking energy: -126.132 Base-Backbone interact. energy: -0.778 local terms energy: -119.550447 where: bonds (distance) C4'-P energy: -25.293 bonds (distance) P-C4' energy: -25.820 flat angles C4'-P-C4' energy: -14.087 flat angles P-C4'-P energy: -20.176 tors. eta vs tors. theta energy: -34.174 Dist. restrs. and SS energy: 1.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -467.549873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.549873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.193461 (E_RNA) where: Base-Base interactions energy: -338.774 where: short stacking energy: -123.453 Base-Backbone interact. energy: -0.019 local terms energy: -131.400209 where: bonds (distance) C4'-P energy: -26.799 bonds (distance) P-C4' energy: -27.881 flat angles C4'-P-C4' energy: -24.291 flat angles P-C4'-P energy: -18.890 tors. eta vs tors. theta energy: -33.541 Dist. restrs. and SS energy: 2.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -431.879398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.879398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.456166 (E_RNA) where: Base-Base interactions energy: -312.640 where: short stacking energy: -118.072 Base-Backbone interact. energy: -0.158 local terms energy: -129.762538 where: bonds (distance) C4'-P energy: -26.135 bonds (distance) P-C4' energy: -26.982 flat angles C4'-P-C4' energy: -26.641 flat angles P-C4'-P energy: -16.372 tors. eta vs tors. theta energy: -33.633 Dist. restrs. and SS energy: 10.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -439.196947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.196947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.090621 (E_RNA) where: Base-Base interactions energy: -324.190 where: short stacking energy: -119.805 Base-Backbone interact. energy: 1.262 local terms energy: -122.162456 where: bonds (distance) C4'-P energy: -20.902 bonds (distance) P-C4' energy: -21.790 flat angles C4'-P-C4' energy: -27.338 flat angles P-C4'-P energy: -16.775 tors. eta vs tors. theta energy: -35.358 Dist. restrs. and SS energy: 5.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -413.099584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.099584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.628081 (E_RNA) where: Base-Base interactions energy: -305.269 where: short stacking energy: -122.575 Base-Backbone interact. energy: -0.840 local terms energy: -121.100351 where: bonds (distance) C4'-P energy: -26.151 bonds (distance) P-C4' energy: -25.569 flat angles C4'-P-C4' energy: -23.450 flat angles P-C4'-P energy: -10.820 tors. eta vs tors. theta energy: -35.111 Dist. restrs. and SS energy: 13.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.581 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -272.973684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.973684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.963056 (E_RNA) where: Base-Base interactions energy: -216.352 where: short stacking energy: -72.763 Base-Backbone interact. energy: -0.344 local terms energy: -84.267182 where: bonds (distance) C4'-P energy: -21.218 bonds (distance) P-C4' energy: -17.200 flat angles C4'-P-C4' energy: -19.173 flat angles P-C4'-P energy: -12.349 tors. eta vs tors. theta energy: -14.327 Dist. restrs. and SS energy: 27.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -545.117229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.117229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.787809 (E_RNA) where: Base-Base interactions energy: -393.929 where: short stacking energy: -139.968 Base-Backbone interact. energy: -0.011 local terms energy: -151.848296 where: bonds (distance) C4'-P energy: -24.064 bonds (distance) P-C4' energy: -33.980 flat angles C4'-P-C4' energy: -31.775 flat angles P-C4'-P energy: -21.014 tors. eta vs tors. theta energy: -41.015 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -539.854759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.854759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.002268 (E_RNA) where: Base-Base interactions energy: -391.273 where: short stacking energy: -150.106 Base-Backbone interact. energy: -1.048 local terms energy: -149.680392 where: bonds (distance) C4'-P energy: -25.911 bonds (distance) P-C4' energy: -33.172 flat angles C4'-P-C4' energy: -34.660 flat angles P-C4'-P energy: -18.037 tors. eta vs tors. theta energy: -37.900 Dist. restrs. and SS energy: 2.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -574.866043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.866043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.295624 (E_RNA) where: Base-Base interactions energy: -418.261 where: short stacking energy: -159.115 Base-Backbone interact. energy: -0.002 local terms energy: -157.032500 where: bonds (distance) C4'-P energy: -29.434 bonds (distance) P-C4' energy: -29.378 flat angles C4'-P-C4' energy: -28.783 flat angles P-C4'-P energy: -19.501 tors. eta vs tors. theta energy: -49.936 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -522.883518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.883518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.387332 (E_RNA) where: Base-Base interactions energy: -396.447 where: short stacking energy: -150.787 Base-Backbone interact. energy: 1.500 local terms energy: -130.440615 where: bonds (distance) C4'-P energy: -19.703 bonds (distance) P-C4' energy: -28.863 flat angles C4'-P-C4' energy: -27.700 flat angles P-C4'-P energy: -17.545 tors. eta vs tors. theta energy: -36.629 Dist. restrs. and SS energy: 2.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -484.693824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.693824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.922248 (E_RNA) where: Base-Base interactions energy: -369.576 where: short stacking energy: -138.757 Base-Backbone interact. energy: -0.457 local terms energy: -115.889273 where: bonds (distance) C4'-P energy: -26.819 bonds (distance) P-C4' energy: -18.117 flat angles C4'-P-C4' energy: -19.901 flat angles P-C4'-P energy: -18.174 tors. eta vs tors. theta energy: -32.880 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: 6, replica: 7 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -467.673839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.673839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.471729 (E_RNA) where: Base-Base interactions energy: -342.266 where: short stacking energy: -126.553 Base-Backbone interact. energy: -0.417 local terms energy: -128.788688 where: bonds (distance) C4'-P energy: -22.336 bonds (distance) P-C4' energy: -26.111 flat angles C4'-P-C4' energy: -30.746 flat angles P-C4'-P energy: -12.326 tors. eta vs tors. theta energy: -37.269 Dist. restrs. and SS energy: 3.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -452.693439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.693439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.964134 (E_RNA) where: Base-Base interactions energy: -330.925 where: short stacking energy: -126.584 Base-Backbone interact. energy: -0.121 local terms energy: -129.918917 where: bonds (distance) C4'-P energy: -22.356 bonds (distance) P-C4' energy: -28.263 flat angles C4'-P-C4' energy: -24.738 flat angles P-C4'-P energy: -18.905 tors. eta vs tors. theta energy: -35.657 Dist. restrs. and SS energy: 8.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -432.307770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.307770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.588795 (E_RNA) where: Base-Base interactions energy: -318.059 where: short stacking energy: -113.889 Base-Backbone interact. energy: -0.265 local terms energy: -126.265080 where: bonds (distance) C4'-P energy: -27.832 bonds (distance) P-C4' energy: -23.674 flat angles C4'-P-C4' energy: -21.765 flat angles P-C4'-P energy: -16.711 tors. eta vs tors. theta energy: -36.283 Dist. restrs. and SS energy: 12.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -406.390419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.390419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.812270 (E_RNA) where: Base-Base interactions energy: -303.772 where: short stacking energy: -110.926 Base-Backbone interact. energy: -0.335 local terms energy: -112.764656 where: bonds (distance) C4'-P energy: -14.754 bonds (distance) P-C4' energy: -24.430 flat angles C4'-P-C4' energy: -23.982 flat angles P-C4'-P energy: -22.176 tors. eta vs tors. theta energy: -27.424 Dist. restrs. and SS energy: 9.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.059 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -343.423335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.423335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.079566 (E_RNA) where: Base-Base interactions energy: -256.404 where: short stacking energy: -106.019 Base-Backbone interact. energy: 0.381 local terms energy: -108.056620 where: bonds (distance) C4'-P energy: -19.944 bonds (distance) P-C4' energy: -20.531 flat angles C4'-P-C4' energy: -20.556 flat angles P-C4'-P energy: -16.526 tors. eta vs tors. theta energy: -30.499 Dist. restrs. and SS energy: 20.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -553.762229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.762229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.902540 (E_RNA) where: Base-Base interactions energy: -404.870 where: short stacking energy: -150.330 Base-Backbone interact. energy: -0.006 local terms energy: -149.026470 where: bonds (distance) C4'-P energy: -24.459 bonds (distance) P-C4' energy: -30.967 flat angles C4'-P-C4' energy: -32.984 flat angles P-C4'-P energy: -20.339 tors. eta vs tors. theta energy: -40.277 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -587.276466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.276466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.348427 (E_RNA) where: Base-Base interactions energy: -423.500 where: short stacking energy: -168.275 Base-Backbone interact. energy: -0.003 local terms energy: -163.845300 where: bonds (distance) C4'-P energy: -33.245 bonds (distance) P-C4' energy: -29.670 flat angles C4'-P-C4' energy: -29.039 flat angles P-C4'-P energy: -24.785 tors. eta vs tors. theta energy: -47.107 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -529.552746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.552746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.676554 (E_RNA) where: Base-Base interactions energy: -389.081 where: short stacking energy: -147.844 Base-Backbone interact. energy: -0.001 local terms energy: -141.594600 where: bonds (distance) C4'-P energy: -26.015 bonds (distance) P-C4' energy: -33.486 flat angles C4'-P-C4' energy: -28.306 flat angles P-C4'-P energy: -12.861 tors. eta vs tors. theta energy: -40.926 Dist. restrs. and SS energy: 1.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -517.981285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.981285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.271402 (E_RNA) where: Base-Base interactions energy: -371.367 where: short stacking energy: -147.186 Base-Backbone interact. energy: 1.155 local terms energy: -150.059783 where: bonds (distance) C4'-P energy: -27.254 bonds (distance) P-C4' energy: -32.660 flat angles C4'-P-C4' energy: -29.854 flat angles P-C4'-P energy: -23.239 tors. eta vs tors. theta energy: -37.053 Dist. restrs. and SS energy: 2.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -511.667964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.667964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.243714 (E_RNA) where: Base-Base interactions energy: -389.133 where: short stacking energy: -135.119 Base-Backbone interact. energy: -0.408 local terms energy: -123.682043 where: bonds (distance) C4'-P energy: -21.723 bonds (distance) P-C4' energy: -22.555 flat angles C4'-P-C4' energy: -21.016 flat angles P-C4'-P energy: -21.586 tors. eta vs tors. theta energy: -36.802 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.979 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -458.244837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.244837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.296638 (E_RNA) where: Base-Base interactions energy: -345.996 where: short stacking energy: -132.720 Base-Backbone interact. energy: 1.558 local terms energy: -117.858928 where: bonds (distance) C4'-P energy: -17.095 bonds (distance) P-C4' energy: -21.967 flat angles C4'-P-C4' energy: -22.476 flat angles P-C4'-P energy: -18.536 tors. eta vs tors. theta energy: -37.786 Dist. restrs. and SS energy: 4.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -460.044008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.044008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.329738 (E_RNA) where: Base-Base interactions energy: -337.977 where: short stacking energy: -122.871 Base-Backbone interact. energy: -0.108 local terms energy: -125.244651 where: bonds (distance) C4'-P energy: -21.498 bonds (distance) P-C4' energy: -25.457 flat angles C4'-P-C4' energy: -28.948 flat angles P-C4'-P energy: -17.000 tors. eta vs tors. theta energy: -32.342 Dist. restrs. and SS energy: 3.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -433.787799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.787799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.971952 (E_RNA) where: Base-Base interactions energy: -322.813 where: short stacking energy: -121.659 Base-Backbone interact. energy: 6.563 local terms energy: -125.849409 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -24.571 flat angles C4'-P-C4' energy: -29.681 flat angles P-C4'-P energy: -17.274 tors. eta vs tors. theta energy: -30.006 Dist. restrs. and SS energy: 8.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -405.888428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.888428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.660106 (E_RNA) where: Base-Base interactions energy: -309.914 where: short stacking energy: -115.786 Base-Backbone interact. energy: -0.216 local terms energy: -109.530207 where: bonds (distance) C4'-P energy: -30.803 bonds (distance) P-C4' energy: -16.971 flat angles C4'-P-C4' energy: -14.588 flat angles P-C4'-P energy: -10.102 tors. eta vs tors. theta energy: -37.066 Dist. restrs. and SS energy: 13.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -376.259678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.259678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.243724 (E_RNA) where: Base-Base interactions energy: -283.928 where: short stacking energy: -107.854 Base-Backbone interact. energy: -0.443 local terms energy: -114.872188 where: bonds (distance) C4'-P energy: -25.398 bonds (distance) P-C4' energy: -26.620 flat angles C4'-P-C4' energy: -15.912 flat angles P-C4'-P energy: -16.500 tors. eta vs tors. theta energy: -30.443 Dist. restrs. and SS energy: 22.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -600.489889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.489889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.767331 (E_RNA) where: Base-Base interactions energy: -431.165 where: short stacking energy: -166.510 Base-Backbone interact. energy: -0.000 local terms energy: -169.795339 where: bonds (distance) C4'-P energy: -26.202 bonds (distance) P-C4' energy: -27.794 flat angles C4'-P-C4' energy: -36.209 flat angles P-C4'-P energy: -29.746 tors. eta vs tors. theta energy: -49.845 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -546.996431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.996431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.109702 (E_RNA) where: Base-Base interactions energy: -404.380 where: short stacking energy: -150.536 Base-Backbone interact. energy: -0.004 local terms energy: -143.725096 where: bonds (distance) C4'-P energy: -25.439 bonds (distance) P-C4' energy: -27.971 flat angles C4'-P-C4' energy: -27.793 flat angles P-C4'-P energy: -21.960 tors. eta vs tors. theta energy: -40.562 Dist. restrs. and SS energy: 1.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -557.369223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.369223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.866144 (E_RNA) where: Base-Base interactions energy: -403.034 where: short stacking energy: -151.004 Base-Backbone interact. energy: -0.002 local terms energy: -154.830738 where: bonds (distance) C4'-P energy: -27.701 bonds (distance) P-C4' energy: -27.941 flat angles C4'-P-C4' energy: -32.725 flat angles P-C4'-P energy: -23.521 tors. eta vs tors. theta energy: -42.943 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: 9 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -517.315565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.315565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.810618 (E_RNA) where: Base-Base interactions energy: -383.674 where: short stacking energy: -141.204 Base-Backbone interact. energy: 0.584 local terms energy: -134.720535 where: bonds (distance) C4'-P energy: -21.195 bonds (distance) P-C4' energy: -24.530 flat angles C4'-P-C4' energy: -29.068 flat angles P-C4'-P energy: -23.202 tors. eta vs tors. theta energy: -36.726 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: 1 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -535.102830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.102830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.494780 (E_RNA) where: Base-Base interactions energy: -410.748 where: short stacking energy: -155.725 Base-Backbone interact. energy: -0.306 local terms energy: -124.440253 where: bonds (distance) C4'-P energy: -20.024 bonds (distance) P-C4' energy: -23.692 flat angles C4'-P-C4' energy: -23.311 flat angles P-C4'-P energy: -16.942 tors. eta vs tors. theta energy: -40.471 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -464.958833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.958833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.086124 (E_RNA) where: Base-Base interactions energy: -341.820 where: short stacking energy: -134.199 Base-Backbone interact. energy: -0.636 local terms energy: -127.629894 where: bonds (distance) C4'-P energy: -20.332 bonds (distance) P-C4' energy: -26.432 flat angles C4'-P-C4' energy: -24.524 flat angles P-C4'-P energy: -17.649 tors. eta vs tors. theta energy: -38.693 Dist. restrs. and SS energy: 5.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -478.184018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.184018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.439249 (E_RNA) where: Base-Base interactions energy: -342.949 where: short stacking energy: -139.774 Base-Backbone interact. energy: 1.281 local terms energy: -138.772037 where: bonds (distance) C4'-P energy: -24.959 bonds (distance) P-C4' energy: -30.969 flat angles C4'-P-C4' energy: -26.990 flat angles P-C4'-P energy: -18.922 tors. eta vs tors. theta energy: -36.933 Dist. restrs. and SS energy: 2.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -411.074492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.074492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.919406 (E_RNA) where: Base-Base interactions energy: -299.280 where: short stacking energy: -101.571 Base-Backbone interact. energy: -0.123 local terms energy: -119.063933 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -19.973 flat angles C4'-P-C4' energy: -23.836 flat angles P-C4'-P energy: -18.031 tors. eta vs tors. theta energy: -31.040 Dist. restrs. and SS energy: 6.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.547 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -385.645757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.645757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.961886 (E_RNA) where: Base-Base interactions energy: -278.341 where: short stacking energy: -107.251 Base-Backbone interact. energy: -0.020 local terms energy: -126.599980 where: bonds (distance) C4'-P energy: -31.323 bonds (distance) P-C4' energy: -28.327 flat angles C4'-P-C4' energy: -28.562 flat angles P-C4'-P energy: -12.173 tors. eta vs tors. theta energy: -26.214 Dist. restrs. and SS energy: 19.316 (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: 5 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -407.041588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.041588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.594625 (E_RNA) where: Base-Base interactions energy: -311.360 where: short stacking energy: -122.934 Base-Backbone interact. energy: -0.182 local terms energy: -115.052484 where: bonds (distance) C4'-P energy: -19.758 bonds (distance) P-C4' energy: -14.250 flat angles C4'-P-C4' energy: -25.150 flat angles P-C4'-P energy: -20.705 tors. eta vs tors. theta energy: -35.189 Dist. restrs. and SS energy: 19.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -601.355346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.355346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.409243 (E_RNA) where: Base-Base interactions energy: -438.256 where: short stacking energy: -171.772 Base-Backbone interact. energy: -0.245 local terms energy: -162.909083 where: bonds (distance) C4'-P energy: -30.255 bonds (distance) P-C4' energy: -24.368 flat angles C4'-P-C4' energy: -32.285 flat angles P-C4'-P energy: -24.675 tors. eta vs tors. theta energy: -51.325 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: 2, replica: 10 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -554.451308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.451308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.146420 (E_RNA) where: Base-Base interactions energy: -406.833 where: short stacking energy: -151.791 Base-Backbone interact. energy: -0.007 local terms energy: -148.306158 where: bonds (distance) C4'-P energy: -23.855 bonds (distance) P-C4' energy: -33.663 flat angles C4'-P-C4' energy: -29.477 flat angles P-C4'-P energy: -19.582 tors. eta vs tors. theta energy: -41.729 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -535.754464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.754464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.499635 (E_RNA) where: Base-Base interactions energy: -395.785 where: short stacking energy: -145.107 Base-Backbone interact. energy: -0.035 local terms energy: -140.679636 where: bonds (distance) C4'-P energy: -29.894 bonds (distance) P-C4' energy: -26.126 flat angles C4'-P-C4' energy: -25.725 flat angles P-C4'-P energy: -19.660 tors. eta vs tors. theta energy: -39.274 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -547.352771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.352771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.678831 (E_RNA) where: Base-Base interactions energy: -403.398 where: short stacking energy: -149.500 Base-Backbone interact. energy: -0.123 local terms energy: -146.722905 where: bonds (distance) C4'-P energy: -23.643 bonds (distance) P-C4' energy: -26.618 flat angles C4'-P-C4' energy: -28.953 flat angles P-C4'-P energy: -25.803 tors. eta vs tors. theta energy: -41.704 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.566 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -531.088452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.088452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.286412 (E_RNA) where: Base-Base interactions energy: -390.964 where: short stacking energy: -148.706 Base-Backbone interact. energy: -1.232 local terms energy: -141.090033 where: bonds (distance) C4'-P energy: -30.883 bonds (distance) P-C4' energy: -21.916 flat angles C4'-P-C4' energy: -27.506 flat angles P-C4'-P energy: -22.076 tors. eta vs tors. theta energy: -38.709 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: 6, replica: 7 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -471.743679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.743679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.245318 (E_RNA) where: Base-Base interactions energy: -345.466 where: short stacking energy: -126.226 Base-Backbone interact. energy: 0.036 local terms energy: -128.814991 where: bonds (distance) C4'-P energy: -16.554 bonds (distance) P-C4' energy: -29.194 flat angles C4'-P-C4' energy: -26.110 flat angles P-C4'-P energy: -22.359 tors. eta vs tors. theta energy: -34.599 Dist. restrs. and SS energy: 2.502 (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: 4 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -446.811032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.811032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.869224 (E_RNA) where: Base-Base interactions energy: -331.691 where: short stacking energy: -114.014 Base-Backbone interact. energy: 0.965 local terms energy: -123.142647 where: bonds (distance) C4'-P energy: -20.875 bonds (distance) P-C4' energy: -26.358 flat angles C4'-P-C4' energy: -23.709 flat angles P-C4'-P energy: -18.749 tors. eta vs tors. theta energy: -33.452 Dist. restrs. and SS energy: 7.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -440.179298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.179298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.528785 (E_RNA) where: Base-Base interactions energy: -324.246 where: short stacking energy: -119.375 Base-Backbone interact. energy: -0.753 local terms energy: -127.829158 where: bonds (distance) C4'-P energy: -15.773 bonds (distance) P-C4' energy: -28.248 flat angles C4'-P-C4' energy: -29.197 flat angles P-C4'-P energy: -19.768 tors. eta vs tors. theta energy: -34.843 Dist. restrs. and SS energy: 8.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.299 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -394.387831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.387831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.012164 (E_RNA) where: Base-Base interactions energy: -292.389 where: short stacking energy: -108.406 Base-Backbone interact. energy: -0.205 local terms energy: -120.418107 where: bonds (distance) C4'-P energy: -19.859 bonds (distance) P-C4' energy: -19.600 flat angles C4'-P-C4' energy: -31.593 flat angles P-C4'-P energy: -14.669 tors. eta vs tors. theta energy: -34.696 Dist. restrs. and SS energy: 18.624 (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: 5 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -411.418701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.418701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.689490 (E_RNA) where: Base-Base interactions energy: -312.113 where: short stacking energy: -123.285 Base-Backbone interact. energy: -0.150 local terms energy: -118.426186 where: bonds (distance) C4'-P energy: -23.370 bonds (distance) P-C4' energy: -14.432 flat angles C4'-P-C4' energy: -27.036 flat angles P-C4'-P energy: -17.776 tors. eta vs tors. theta energy: -35.813 Dist. restrs. and SS energy: 19.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -598.847193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.847193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.026159 (E_RNA) where: Base-Base interactions energy: -431.706 where: short stacking energy: -167.348 Base-Backbone interact. energy: -0.001 local terms energy: -168.283891 where: bonds (distance) C4'-P energy: -24.284 bonds (distance) P-C4' energy: -32.084 flat angles C4'-P-C4' energy: -33.396 flat angles P-C4'-P energy: -26.572 tors. eta vs tors. theta energy: -51.949 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.965 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -547.513188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.513188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.275621 (E_RNA) where: Base-Base interactions energy: -399.342 where: short stacking energy: -153.360 Base-Backbone interact. energy: -0.621 local terms energy: -150.312721 where: bonds (distance) C4'-P energy: -25.288 bonds (distance) P-C4' energy: -29.583 flat angles C4'-P-C4' energy: -30.615 flat angles P-C4'-P energy: -23.586 tors. eta vs tors. theta energy: -41.241 Dist. restrs. and SS energy: 2.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -547.321919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.321919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.650744 (E_RNA) where: Base-Base interactions energy: -407.060 where: short stacking energy: -146.050 Base-Backbone interact. energy: -0.409 local terms energy: -140.926042 where: bonds (distance) C4'-P energy: -22.769 bonds (distance) P-C4' energy: -26.637 flat angles C4'-P-C4' energy: -28.080 flat angles P-C4'-P energy: -21.567 tors. eta vs tors. theta energy: -41.874 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.745 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -538.980071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.980071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.367502 (E_RNA) where: Base-Base interactions energy: -399.939 where: short stacking energy: -149.200 Base-Backbone interact. energy: -0.043 local terms energy: -139.385864 where: bonds (distance) C4'-P energy: -19.971 bonds (distance) P-C4' energy: -21.852 flat angles C4'-P-C4' energy: -30.524 flat angles P-C4'-P energy: -22.035 tors. eta vs tors. theta energy: -45.004 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: 18 Temperature: 1.100000 Total energy: -524.270488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.270488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.688540 (E_RNA) where: Base-Base interactions energy: -376.965 where: short stacking energy: -133.274 Base-Backbone interact. energy: -0.426 local terms energy: -147.297156 where: bonds (distance) C4'-P energy: -27.049 bonds (distance) P-C4' energy: -25.029 flat angles C4'-P-C4' energy: -33.003 flat angles P-C4'-P energy: -24.628 tors. eta vs tors. theta energy: -37.589 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -479.303086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.303086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.818395 (E_RNA) where: Base-Base interactions energy: -358.601 where: short stacking energy: -138.099 Base-Backbone interact. energy: 2.082 local terms energy: -127.299103 where: bonds (distance) C4'-P energy: -24.292 bonds (distance) P-C4' energy: -24.673 flat angles C4'-P-C4' energy: -28.420 flat angles P-C4'-P energy: -14.844 tors. eta vs tors. theta energy: -35.070 Dist. restrs. and SS energy: 4.515 (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: 4 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -451.489538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.489538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.213528 (E_RNA) where: Base-Base interactions energy: -335.404 where: short stacking energy: -127.881 Base-Backbone interact. energy: 0.508 local terms energy: -126.317394 where: bonds (distance) C4'-P energy: -25.171 bonds (distance) P-C4' energy: -25.263 flat angles C4'-P-C4' energy: -28.486 flat angles P-C4'-P energy: -11.426 tors. eta vs tors. theta energy: -35.972 Dist. restrs. and SS energy: 9.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -434.387756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.387756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.584826 (E_RNA) where: Base-Base interactions energy: -331.726 where: short stacking energy: -123.599 Base-Backbone interact. energy: -1.253 local terms energy: -109.746935 where: bonds (distance) C4'-P energy: -24.040 bonds (distance) P-C4' energy: -10.559 flat angles C4'-P-C4' energy: -23.920 flat angles P-C4'-P energy: -17.859 tors. eta vs tors. theta energy: -33.368 Dist. restrs. and SS energy: 8.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -437.171159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.171159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.008960 (E_RNA) where: Base-Base interactions energy: -319.756 where: short stacking energy: -124.476 Base-Backbone interact. energy: -1.070 local terms energy: -133.620284 where: bonds (distance) C4'-P energy: -28.073 bonds (distance) P-C4' energy: -22.509 flat angles C4'-P-C4' energy: -24.763 flat angles P-C4'-P energy: -18.465 tors. eta vs tors. theta energy: -39.810 Dist. restrs. and SS energy: 16.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.438 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -363.450951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.450951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.801776 (E_RNA) where: Base-Base interactions energy: -282.022 where: short stacking energy: -107.354 Base-Backbone interact. energy: -0.210 local terms energy: -101.570228 where: bonds (distance) C4'-P energy: -15.076 bonds (distance) P-C4' energy: -27.106 flat angles C4'-P-C4' energy: -18.552 flat angles P-C4'-P energy: -11.083 tors. eta vs tors. theta energy: -29.753 Dist. restrs. and SS energy: 20.351 (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: 2 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -597.788200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.788200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.979313 (E_RNA) where: Base-Base interactions energy: -434.267 where: short stacking energy: -167.747 Base-Backbone interact. energy: -0.001 local terms energy: -163.993026 where: bonds (distance) C4'-P energy: -22.236 bonds (distance) P-C4' energy: -31.692 flat angles C4'-P-C4' energy: -32.866 flat angles P-C4'-P energy: -27.474 tors. eta vs tors. theta energy: -49.726 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -548.101320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.101320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.080054 (E_RNA) where: Base-Base interactions energy: -405.580 where: short stacking energy: -150.996 Base-Backbone interact. energy: -0.002 local terms energy: -143.498594 where: bonds (distance) C4'-P energy: -19.624 bonds (distance) P-C4' energy: -23.275 flat angles C4'-P-C4' energy: -33.147 flat angles P-C4'-P energy: -23.564 tors. eta vs tors. theta energy: -43.888 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: 3, replica: 1 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -547.553618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.553618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.726551 (E_RNA) where: Base-Base interactions energy: -401.269 where: short stacking energy: -148.086 Base-Backbone interact. energy: -0.153 local terms energy: -146.716745 where: bonds (distance) C4'-P energy: -25.224 bonds (distance) P-C4' energy: -25.313 flat angles C4'-P-C4' energy: -29.450 flat angles P-C4'-P energy: -22.929 tors. eta vs tors. theta energy: -43.800 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.412 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -522.602395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.602395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.383500 (E_RNA) where: Base-Base interactions energy: -380.131 where: short stacking energy: -144.444 Base-Backbone interact. energy: -0.130 local terms energy: -143.122294 where: bonds (distance) C4'-P energy: -23.396 bonds (distance) P-C4' energy: -24.739 flat angles C4'-P-C4' energy: -29.562 flat angles P-C4'-P energy: -25.917 tors. eta vs tors. theta energy: -39.509 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: 5, replica: 6 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -533.756500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.756500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.889323 (E_RNA) where: Base-Base interactions energy: -392.003 where: short stacking energy: -139.894 Base-Backbone interact. energy: -0.123 local terms energy: -141.763458 where: bonds (distance) C4'-P energy: -25.438 bonds (distance) P-C4' energy: -23.239 flat angles C4'-P-C4' energy: -31.323 flat angles P-C4'-P energy: -20.823 tors. eta vs tors. theta energy: -40.941 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -437.292185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.292185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.764786 (E_RNA) where: Base-Base interactions energy: -320.308 where: short stacking energy: -129.158 Base-Backbone interact. energy: -1.120 local terms energy: -122.337086 where: bonds (distance) C4'-P energy: -19.501 bonds (distance) P-C4' energy: -31.514 flat angles C4'-P-C4' energy: -21.885 flat angles P-C4'-P energy: -14.383 tors. eta vs tors. theta energy: -35.054 Dist. restrs. and SS energy: 6.473 (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: 7 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -494.809619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.809619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.207058 (E_RNA) where: Base-Base interactions energy: -378.338 where: short stacking energy: -137.464 Base-Backbone interact. energy: -0.017 local terms energy: -116.852110 where: bonds (distance) C4'-P energy: -20.259 bonds (distance) P-C4' energy: -18.381 flat angles C4'-P-C4' energy: -23.210 flat angles P-C4'-P energy: -18.799 tors. eta vs tors. theta energy: -36.204 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: 5 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -453.488554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.488554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.600031 (E_RNA) where: Base-Base interactions energy: -332.394 where: short stacking energy: -131.700 Base-Backbone interact. energy: -0.883 local terms energy: -133.323358 where: bonds (distance) C4'-P energy: -23.328 bonds (distance) P-C4' energy: -21.390 flat angles C4'-P-C4' energy: -32.702 flat angles P-C4'-P energy: -14.530 tors. eta vs tors. theta energy: -41.372 Dist. restrs. and SS energy: 13.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -433.444734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.444734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.008092 (E_RNA) where: Base-Base interactions energy: -322.183 where: short stacking energy: -131.464 Base-Backbone interact. energy: 0.809 local terms energy: -122.633431 where: bonds (distance) C4'-P energy: -14.244 bonds (distance) P-C4' energy: -21.936 flat angles C4'-P-C4' energy: -25.851 flat angles P-C4'-P energy: -18.688 tors. eta vs tors. theta energy: -41.914 Dist. restrs. and SS energy: 10.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -386.140675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.140675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.156504 (E_RNA) where: Base-Base interactions energy: -288.454 where: short stacking energy: -107.222 Base-Backbone interact. energy: 0.606 local terms energy: -117.308949 where: bonds (distance) C4'-P energy: -20.675 bonds (distance) P-C4' energy: -25.119 flat angles C4'-P-C4' energy: -19.392 flat angles P-C4'-P energy: -19.035 tors. eta vs tors. theta energy: -33.088 Dist. restrs. and SS energy: 19.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -592.924826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.924826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.158905 (E_RNA) where: Base-Base interactions energy: -430.639 where: short stacking energy: -166.814 Base-Backbone interact. energy: -0.000 local terms energy: -162.552933 where: bonds (distance) C4'-P energy: -30.900 bonds (distance) P-C4' energy: -24.879 flat angles C4'-P-C4' energy: -33.050 flat angles P-C4'-P energy: -24.872 tors. eta vs tors. theta energy: -48.853 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -564.364437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.364437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.712382 (E_RNA) where: Base-Base interactions energy: -405.528 where: short stacking energy: -153.365 Base-Backbone interact. energy: -0.001 local terms energy: -159.183518 where: bonds (distance) C4'-P energy: -26.819 bonds (distance) P-C4' energy: -26.618 flat angles C4'-P-C4' energy: -32.084 flat angles P-C4'-P energy: -27.008 tors. eta vs tors. theta energy: -46.655 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: 3, replica: 1 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -542.009805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.009805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.260754 (E_RNA) where: Base-Base interactions energy: -410.235 where: short stacking energy: -150.955 Base-Backbone interact. energy: -0.164 local terms energy: -131.928066 where: bonds (distance) C4'-P energy: -18.486 bonds (distance) P-C4' energy: -24.856 flat angles C4'-P-C4' energy: -27.962 flat angles P-C4'-P energy: -23.351 tors. eta vs tors. theta energy: -37.272 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -529.715810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.715810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.411212 (E_RNA) where: Base-Base interactions energy: -380.536 where: short stacking energy: -143.073 Base-Backbone interact. energy: -0.109 local terms energy: -149.765781 where: bonds (distance) C4'-P energy: -21.325 bonds (distance) P-C4' energy: -27.922 flat angles C4'-P-C4' energy: -33.420 flat angles P-C4'-P energy: -25.588 tors. eta vs tors. theta energy: -41.511 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -545.884156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.884156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.168237 (E_RNA) where: Base-Base interactions energy: -410.510 where: short stacking energy: -153.919 Base-Backbone interact. energy: -0.002 local terms energy: -135.656740 where: bonds (distance) C4'-P energy: -27.584 bonds (distance) P-C4' energy: -18.495 flat angles C4'-P-C4' energy: -22.912 flat angles P-C4'-P energy: -19.226 tors. eta vs tors. theta energy: -47.440 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -459.567252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.567252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.221744 (E_RNA) where: Base-Base interactions energy: -336.059 where: short stacking energy: -128.195 Base-Backbone interact. energy: -2.466 local terms energy: -126.697083 where: bonds (distance) C4'-P energy: -29.385 bonds (distance) P-C4' energy: -19.215 flat angles C4'-P-C4' energy: -23.663 flat angles P-C4'-P energy: -21.144 tors. eta vs tors. theta energy: -33.290 Dist. restrs. and SS energy: 5.654 (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: 7 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -488.934304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.934304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.549618 (E_RNA) where: Base-Base interactions energy: -349.285 where: short stacking energy: -129.329 Base-Backbone interact. energy: -0.733 local terms energy: -140.531614 where: bonds (distance) C4'-P energy: -23.350 bonds (distance) P-C4' energy: -23.821 flat angles C4'-P-C4' energy: -30.609 flat angles P-C4'-P energy: -26.335 tors. eta vs tors. theta energy: -36.417 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: 8, replica: 5 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -448.764735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.764735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.851670 (E_RNA) where: Base-Base interactions energy: -345.257 where: short stacking energy: -127.603 Base-Backbone interact. energy: -0.308 local terms energy: -118.286520 where: bonds (distance) C4'-P energy: -21.437 bonds (distance) P-C4' energy: -22.240 flat angles C4'-P-C4' energy: -25.356 flat angles P-C4'-P energy: -13.518 tors. eta vs tors. theta energy: -35.736 Dist. restrs. and SS energy: 15.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -435.938256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.938256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.126442 (E_RNA) where: Base-Base interactions energy: -332.985 where: short stacking energy: -126.049 Base-Backbone interact. energy: -0.507 local terms energy: -113.634175 where: bonds (distance) C4'-P energy: -21.955 bonds (distance) P-C4' energy: -16.622 flat angles C4'-P-C4' energy: -16.972 flat angles P-C4'-P energy: -19.714 tors. eta vs tors. theta energy: -38.371 Dist. restrs. and SS energy: 11.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -375.015702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.015702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.638892 (E_RNA) where: Base-Base interactions energy: -284.095 where: short stacking energy: -113.037 Base-Backbone interact. energy: 1.930 local terms energy: -111.473724 where: bonds (distance) C4'-P energy: -23.268 bonds (distance) P-C4' energy: -27.037 flat angles C4'-P-C4' energy: -20.502 flat angles P-C4'-P energy: -7.917 tors. eta vs tors. theta energy: -32.750 Dist. restrs. and SS energy: 18.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -603.417629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.417629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.518948 (E_RNA) where: Base-Base interactions energy: -442.657 where: short stacking energy: -171.111 Base-Backbone interact. energy: -0.001 local terms energy: -160.860724 where: bonds (distance) C4'-P energy: -28.245 bonds (distance) P-C4' energy: -26.215 flat angles C4'-P-C4' energy: -32.707 flat angles P-C4'-P energy: -23.780 tors. eta vs tors. theta energy: -49.914 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -576.510982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.510982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.768104 (E_RNA) where: Base-Base interactions energy: -422.837 where: short stacking energy: -162.403 Base-Backbone interact. energy: -0.011 local terms energy: -153.919378 where: bonds (distance) C4'-P energy: -26.281 bonds (distance) P-C4' energy: -29.567 flat angles C4'-P-C4' energy: -30.538 flat angles P-C4'-P energy: -23.454 tors. eta vs tors. theta energy: -44.080 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -544.661932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.661932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.736084 (E_RNA) where: Base-Base interactions energy: -407.412 where: short stacking energy: -150.549 Base-Backbone interact. energy: -0.057 local terms energy: -137.267572 where: bonds (distance) C4'-P energy: -21.801 bonds (distance) P-C4' energy: -24.733 flat angles C4'-P-C4' energy: -24.234 flat angles P-C4'-P energy: -24.874 tors. eta vs tors. theta energy: -41.625 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: 21 Temperature: 1.050000 Total energy: -571.181166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.181166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.604600 (E_RNA) where: Base-Base interactions energy: -413.717 where: short stacking energy: -159.058 Base-Backbone interact. energy: -0.002 local terms energy: -157.885918 where: bonds (distance) C4'-P energy: -28.463 bonds (distance) P-C4' energy: -25.407 flat angles C4'-P-C4' energy: -29.731 flat angles P-C4'-P energy: -26.817 tors. eta vs tors. theta energy: -47.468 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: 5, replica: 9 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -522.729207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.729207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.615281 (E_RNA) where: Base-Base interactions energy: -379.878 where: short stacking energy: -146.407 Base-Backbone interact. energy: -0.058 local terms energy: -143.679135 where: bonds (distance) C4'-P energy: -28.127 bonds (distance) P-C4' energy: -27.027 flat angles C4'-P-C4' energy: -25.637 flat angles P-C4'-P energy: -24.723 tors. eta vs tors. theta energy: -38.166 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -493.212423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.212423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.717947 (E_RNA) where: Base-Base interactions energy: -361.056 where: short stacking energy: -134.167 Base-Backbone interact. energy: -0.359 local terms energy: -133.303197 where: bonds (distance) C4'-P energy: -22.340 bonds (distance) P-C4' energy: -21.509 flat angles C4'-P-C4' energy: -31.665 flat angles P-C4'-P energy: -19.846 tors. eta vs tors. theta energy: -37.943 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: 7, replica: 4 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -429.071667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.071667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.350940 (E_RNA) where: Base-Base interactions energy: -309.844 where: short stacking energy: -118.884 Base-Backbone interact. energy: -0.643 local terms energy: -128.863360 where: bonds (distance) C4'-P energy: -25.940 bonds (distance) P-C4' energy: -25.369 flat angles C4'-P-C4' energy: -20.027 flat angles P-C4'-P energy: -20.185 tors. eta vs tors. theta energy: -37.342 Dist. restrs. and SS energy: 10.279 (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: 5 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -450.836386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.836386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.867056 (E_RNA) where: Base-Base interactions energy: -334.247 where: short stacking energy: -125.546 Base-Backbone interact. energy: -0.359 local terms energy: -131.260873 where: bonds (distance) C4'-P energy: -26.479 bonds (distance) P-C4' energy: -27.261 flat angles C4'-P-C4' energy: -26.478 flat angles P-C4'-P energy: -11.750 tors. eta vs tors. theta energy: -39.292 Dist. restrs. and SS energy: 15.031 (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: 21 Temperature: 1.300000 Total energy: -408.184627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.184627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.588741 (E_RNA) where: Base-Base interactions energy: -304.257 where: short stacking energy: -103.733 Base-Backbone interact. energy: -0.365 local terms energy: -112.718032 where: bonds (distance) C4'-P energy: -14.674 bonds (distance) P-C4' energy: -26.386 flat angles C4'-P-C4' energy: -18.011 flat angles P-C4'-P energy: -18.184 tors. eta vs tors. theta energy: -35.463 Dist. restrs. and SS energy: 8.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.751 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -369.031897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.031897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.196467 (E_RNA) where: Base-Base interactions energy: -275.862 where: short stacking energy: -105.064 Base-Backbone interact. energy: -0.502 local terms energy: -114.832527 where: bonds (distance) C4'-P energy: -19.391 bonds (distance) P-C4' energy: -26.530 flat angles C4'-P-C4' energy: -20.939 flat angles P-C4'-P energy: -18.571 tors. eta vs tors. theta energy: -29.401 Dist. restrs. and SS energy: 22.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -604.604479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.604479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.955114 (E_RNA) where: Base-Base interactions energy: -436.271 where: short stacking energy: -170.262 Base-Backbone interact. energy: -0.000 local terms energy: -168.684344 where: bonds (distance) C4'-P energy: -28.585 bonds (distance) P-C4' energy: -29.977 flat angles C4'-P-C4' energy: -34.055 flat angles P-C4'-P energy: -27.445 tors. eta vs tors. theta energy: -48.622 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -564.218021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.218021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.463654 (E_RNA) where: Base-Base interactions energy: -417.628 where: short stacking energy: -161.217 Base-Backbone interact. energy: -0.042 local terms energy: -146.793195 where: bonds (distance) C4'-P energy: -31.729 bonds (distance) P-C4' energy: -21.640 flat angles C4'-P-C4' energy: -26.772 flat angles P-C4'-P energy: -20.947 tors. eta vs tors. theta energy: -45.705 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -580.746641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.746641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.074890 (E_RNA) where: Base-Base interactions energy: -428.384 where: short stacking energy: -163.254 Base-Backbone interact. energy: -0.002 local terms energy: -152.688586 where: bonds (distance) C4'-P energy: -29.845 bonds (distance) P-C4' energy: -22.970 flat angles C4'-P-C4' energy: -29.530 flat angles P-C4'-P energy: -21.580 tors. eta vs tors. theta energy: -48.763 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: 1 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -543.778423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.778423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.531564 (E_RNA) where: Base-Base interactions energy: -398.349 where: short stacking energy: -150.106 Base-Backbone interact. energy: -0.150 local terms energy: -146.132000 where: bonds (distance) C4'-P energy: -22.642 bonds (distance) P-C4' energy: -31.411 flat angles C4'-P-C4' energy: -29.357 flat angles P-C4'-P energy: -21.137 tors. eta vs tors. theta energy: -41.585 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -531.349366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.349366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.032240 (E_RNA) where: Base-Base interactions energy: -392.535 where: short stacking energy: -145.825 Base-Backbone interact. energy: 0.487 local terms energy: -139.983834 where: bonds (distance) C4'-P energy: -20.756 bonds (distance) P-C4' energy: -24.390 flat angles C4'-P-C4' energy: -32.182 flat angles P-C4'-P energy: -23.867 tors. eta vs tors. theta energy: -38.789 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: 7 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -495.120683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.120683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.744655 (E_RNA) where: Base-Base interactions energy: -368.452 where: short stacking energy: -126.195 Base-Backbone interact. energy: -0.473 local terms energy: -126.819359 where: bonds (distance) C4'-P energy: -26.033 bonds (distance) P-C4' energy: -16.101 flat angles C4'-P-C4' energy: -31.627 flat angles P-C4'-P energy: -15.608 tors. eta vs tors. theta energy: -37.451 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -466.873101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.873101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.540301 (E_RNA) where: Base-Base interactions energy: -343.815 where: short stacking energy: -129.901 Base-Backbone interact. energy: -0.948 local terms energy: -135.777474 where: bonds (distance) C4'-P energy: -23.408 bonds (distance) P-C4' energy: -19.190 flat angles C4'-P-C4' energy: -26.787 flat angles P-C4'-P energy: -25.961 tors. eta vs tors. theta energy: -40.432 Dist. restrs. and SS energy: 13.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -422.989693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.989693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.790263 (E_RNA) where: Base-Base interactions energy: -297.630 where: short stacking energy: -114.329 Base-Backbone interact. energy: -0.793 local terms energy: -132.367178 where: bonds (distance) C4'-P energy: -24.030 bonds (distance) P-C4' energy: -25.113 flat angles C4'-P-C4' energy: -30.316 flat angles P-C4'-P energy: -16.488 tors. eta vs tors. theta energy: -36.421 Dist. restrs. and SS energy: 7.801 (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: 8 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -423.274096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.274096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.099841 (E_RNA) where: Base-Base interactions energy: -298.110 where: short stacking energy: -112.336 Base-Backbone interact. energy: -1.294 local terms energy: -131.695898 where: bonds (distance) C4'-P energy: -15.956 bonds (distance) P-C4' energy: -30.878 flat angles C4'-P-C4' energy: -22.234 flat angles P-C4'-P energy: -20.742 tors. eta vs tors. theta energy: -41.887 Dist. restrs. and SS energy: 7.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -372.835590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.835590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.072943 (E_RNA) where: Base-Base interactions energy: -288.649 where: short stacking energy: -106.890 Base-Backbone interact. energy: 3.968 local terms energy: -106.391798 where: bonds (distance) C4'-P energy: -22.140 bonds (distance) P-C4' energy: -26.959 flat angles C4'-P-C4' energy: -17.595 flat angles P-C4'-P energy: -11.714 tors. eta vs tors. theta energy: -27.985 Dist. restrs. and SS energy: 18.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -588.317844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.317844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.532514 (E_RNA) where: Base-Base interactions energy: -421.505 where: short stacking energy: -162.130 Base-Backbone interact. energy: -0.127 local terms energy: -166.900326 where: bonds (distance) C4'-P energy: -34.870 bonds (distance) P-C4' energy: -24.903 flat angles C4'-P-C4' energy: -33.561 flat angles P-C4'-P energy: -24.548 tors. eta vs tors. theta energy: -49.018 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -587.691577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.691577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.858393 (E_RNA) where: Base-Base interactions energy: -432.909 where: short stacking energy: -166.314 Base-Backbone interact. energy: -0.011 local terms energy: -154.938163 where: bonds (distance) C4'-P energy: -25.086 bonds (distance) P-C4' energy: -28.610 flat angles C4'-P-C4' energy: -29.368 flat angles P-C4'-P energy: -22.737 tors. eta vs tors. theta energy: -49.137 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -568.130947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.130947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.370191 (E_RNA) where: Base-Base interactions energy: -416.384 where: short stacking energy: -155.874 Base-Backbone interact. energy: -0.242 local terms energy: -151.744777 where: bonds (distance) C4'-P energy: -29.912 bonds (distance) P-C4' energy: -24.475 flat angles C4'-P-C4' energy: -27.667 flat angles P-C4'-P energy: -24.507 tors. eta vs tors. theta energy: -45.185 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: 1 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -544.366164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.366164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.605082 (E_RNA) where: Base-Base interactions energy: -401.084 where: short stacking energy: -146.519 Base-Backbone interact. energy: -0.277 local terms energy: -143.244129 where: bonds (distance) C4'-P energy: -28.598 bonds (distance) P-C4' energy: -26.012 flat angles C4'-P-C4' energy: -28.250 flat angles P-C4'-P energy: -17.537 tors. eta vs tors. theta energy: -42.847 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: 9 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -521.285238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.285238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.915367 (E_RNA) where: Base-Base interactions energy: -386.282 where: short stacking energy: -142.051 Base-Backbone interact. energy: -0.499 local terms energy: -135.134248 where: bonds (distance) C4'-P energy: -24.468 bonds (distance) P-C4' energy: -25.595 flat angles C4'-P-C4' energy: -30.002 flat angles P-C4'-P energy: -17.814 tors. eta vs tors. theta energy: -37.255 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -469.234600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.234600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.658145 (E_RNA) where: Base-Base interactions energy: -349.446 where: short stacking energy: -133.147 Base-Backbone interact. energy: -0.643 local terms energy: -131.568864 where: bonds (distance) C4'-P energy: -17.691 bonds (distance) P-C4' energy: -25.723 flat angles C4'-P-C4' energy: -29.259 flat angles P-C4'-P energy: -16.285 tors. eta vs tors. theta energy: -42.611 Dist. restrs. and SS energy: 12.424 (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: 23 Temperature: 1.200000 Total energy: -483.503905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.503905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.602155 (E_RNA) where: Base-Base interactions energy: -354.742 where: short stacking energy: -129.238 Base-Backbone interact. energy: 0.115 local terms energy: -129.975420 where: bonds (distance) C4'-P energy: -21.030 bonds (distance) P-C4' energy: -23.000 flat angles C4'-P-C4' energy: -27.859 flat angles P-C4'-P energy: -21.860 tors. eta vs tors. theta energy: -36.226 Dist. restrs. and SS energy: 1.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -464.031405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.031405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.804736 (E_RNA) where: Base-Base interactions energy: -350.026 where: short stacking energy: -134.580 Base-Backbone interact. energy: -2.588 local terms energy: -118.190536 where: bonds (distance) C4'-P energy: -20.223 bonds (distance) P-C4' energy: -23.242 flat angles C4'-P-C4' energy: -22.770 flat angles P-C4'-P energy: -15.520 tors. eta vs tors. theta energy: -36.436 Dist. restrs. and SS energy: 6.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -407.525088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.525088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.108563 (E_RNA) where: Base-Base interactions energy: -292.108 where: short stacking energy: -112.664 Base-Backbone interact. energy: -1.292 local terms energy: -126.708388 where: bonds (distance) C4'-P energy: -22.861 bonds (distance) P-C4' energy: -27.323 flat angles C4'-P-C4' energy: -26.985 flat angles P-C4'-P energy: -17.563 tors. eta vs tors. theta energy: -31.977 Dist. restrs. and SS energy: 12.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -373.570841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.570841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.478716 (E_RNA) where: Base-Base interactions energy: -283.910 where: short stacking energy: -105.433 Base-Backbone interact. energy: 3.265 local terms energy: -118.833799 where: bonds (distance) C4'-P energy: -18.917 bonds (distance) P-C4' energy: -23.309 flat angles C4'-P-C4' energy: -28.191 flat angles P-C4'-P energy: -17.574 tors. eta vs tors. theta energy: -30.843 Dist. restrs. and SS energy: 25.908 (S_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: 24 Temperature: 0.900000 Total energy: -596.775564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.775564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.112522 (E_RNA) where: Base-Base interactions energy: -429.926 where: short stacking energy: -169.327 Base-Backbone interact. energy: -0.197 local terms energy: -166.989415 where: bonds (distance) C4'-P energy: -30.963 bonds (distance) P-C4' energy: -26.381 flat angles C4'-P-C4' energy: -32.889 flat angles P-C4'-P energy: -26.221 tors. eta vs tors. theta energy: -50.536 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: 2 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -584.506029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.506029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.692204 (E_RNA) where: Base-Base interactions energy: -429.348 where: short stacking energy: -161.347 Base-Backbone interact. energy: -0.001 local terms energy: -155.343118 where: bonds (distance) C4'-P energy: -26.228 bonds (distance) P-C4' energy: -25.741 flat angles C4'-P-C4' energy: -27.768 flat angles P-C4'-P energy: -25.251 tors. eta vs tors. theta energy: -50.355 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: 24 Temperature: 1.000000 Total energy: -576.230248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.230248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.466427 (E_RNA) where: Base-Base interactions energy: -423.221 where: short stacking energy: -164.576 Base-Backbone interact. energy: -0.001 local terms energy: -153.243785 where: bonds (distance) C4'-P energy: -23.986 bonds (distance) P-C4' energy: -27.175 flat angles C4'-P-C4' energy: -30.892 flat angles P-C4'-P energy: -21.440 tors. eta vs tors. theta energy: -49.751 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: 1 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -544.182676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.182676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.615333 (E_RNA) where: Base-Base interactions energy: -402.513 where: short stacking energy: -149.178 Base-Backbone interact. energy: -0.208 local terms energy: -141.894541 where: bonds (distance) C4'-P energy: -23.258 bonds (distance) P-C4' energy: -25.820 flat angles C4'-P-C4' energy: -29.441 flat angles P-C4'-P energy: -22.130 tors. eta vs tors. theta energy: -41.247 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -516.890289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.890289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.241930 (E_RNA) where: Base-Base interactions energy: -386.125 where: short stacking energy: -147.010 Base-Backbone interact. energy: 0.534 local terms energy: -131.651150 where: bonds (distance) C4'-P energy: -19.192 bonds (distance) P-C4' energy: -24.993 flat angles C4'-P-C4' energy: -33.702 flat angles P-C4'-P energy: -19.225 tors. eta vs tors. theta energy: -34.539 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: 5 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -475.787109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.787109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.304005 (E_RNA) where: Base-Base interactions energy: -354.841 where: short stacking energy: -136.539 Base-Backbone interact. energy: -1.143 local terms energy: -132.320056 where: bonds (distance) C4'-P energy: -28.126 bonds (distance) P-C4' energy: -24.518 flat angles C4'-P-C4' energy: -18.981 flat angles P-C4'-P energy: -18.903 tors. eta vs tors. theta energy: -41.792 Dist. restrs. and SS energy: 12.517 (S_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: 24 Temperature: 1.200000 Total energy: -464.463470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.463470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.341655 (E_RNA) where: Base-Base interactions energy: -345.543 where: short stacking energy: -129.020 Base-Backbone interact. energy: -0.275 local terms energy: -124.645749 where: bonds (distance) C4'-P energy: -17.197 bonds (distance) P-C4' energy: -22.223 flat angles C4'-P-C4' energy: -30.794 flat angles P-C4'-P energy: -18.172 tors. eta vs tors. theta energy: -36.259 Dist. restrs. and SS energy: 5.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -477.538001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.538001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.620338 (E_RNA) where: Base-Base interactions energy: -354.548 where: short stacking energy: -130.184 Base-Backbone interact. energy: 2.087 local terms energy: -129.159528 where: bonds (distance) C4'-P energy: -25.708 bonds (distance) P-C4' energy: -29.416 flat angles C4'-P-C4' energy: -21.112 flat angles P-C4'-P energy: -18.683 tors. eta vs tors. theta energy: -34.239 Dist. restrs. and SS energy: 4.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -372.770858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.770858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.005618 (E_RNA) where: Base-Base interactions energy: -278.408 where: short stacking energy: -99.028 Base-Backbone interact. energy: -0.020 local terms energy: -117.577148 where: bonds (distance) C4'-P energy: -18.724 bonds (distance) P-C4' energy: -26.896 flat angles C4'-P-C4' energy: -26.491 flat angles P-C4'-P energy: -19.835 tors. eta vs tors. theta energy: -25.631 Dist. restrs. and SS energy: 23.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -395.706825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.706825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.579290 (E_RNA) where: Base-Base interactions energy: -289.282 where: short stacking energy: -109.997 Base-Backbone interact. energy: 0.186 local terms energy: -117.484170 where: bonds (distance) C4'-P energy: -18.186 bonds (distance) P-C4' energy: -26.414 flat angles C4'-P-C4' energy: -24.725 flat angles P-C4'-P energy: -15.646 tors. eta vs tors. theta energy: -32.513 Dist. restrs. and SS energy: 10.872 (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: 6 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -592.798158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.798158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.994103 (E_RNA) where: Base-Base interactions energy: -430.319 where: short stacking energy: -159.788 Base-Backbone interact. energy: -0.000 local terms energy: -163.013374 where: bonds (distance) C4'-P energy: -26.739 bonds (distance) P-C4' energy: -28.378 flat angles C4'-P-C4' energy: -32.433 flat angles P-C4'-P energy: -26.371 tors. eta vs tors. theta energy: -49.093 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.338 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -585.286210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.286210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.569061 (E_RNA) where: Base-Base interactions energy: -425.496 where: short stacking energy: -159.500 Base-Backbone interact. energy: -0.002 local terms energy: -160.071300 where: bonds (distance) C4'-P energy: -27.817 bonds (distance) P-C4' energy: -25.246 flat angles C4'-P-C4' energy: -30.816 flat angles P-C4'-P energy: -24.918 tors. eta vs tors. theta energy: -51.276 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -574.548455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.548455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.040000 (E_RNA) where: Base-Base interactions energy: -412.707 where: short stacking energy: -157.986 Base-Backbone interact. energy: -0.024 local terms energy: -162.309360 where: bonds (distance) C4'-P energy: -25.146 bonds (distance) P-C4' energy: -32.059 flat angles C4'-P-C4' energy: -34.315 flat angles P-C4'-P energy: -22.473 tors. eta vs tors. theta energy: -48.316 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: 4, replica: 1 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -542.821875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.821875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.233586 (E_RNA) where: Base-Base interactions energy: -411.663 where: short stacking energy: -152.760 Base-Backbone interact. energy: 1.925 local terms energy: -133.495683 where: bonds (distance) C4'-P energy: -21.990 bonds (distance) P-C4' energy: -20.301 flat angles C4'-P-C4' energy: -21.883 flat angles P-C4'-P energy: -22.555 tors. eta vs tors. theta energy: -46.765 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: 9 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -510.342163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.342163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.300115 (E_RNA) where: Base-Base interactions energy: -376.453 where: short stacking energy: -139.562 Base-Backbone interact. energy: -0.328 local terms energy: -134.519298 where: bonds (distance) C4'-P energy: -27.076 bonds (distance) P-C4' energy: -24.529 flat angles C4'-P-C4' energy: -27.579 flat angles P-C4'-P energy: -17.834 tors. eta vs tors. theta energy: -37.502 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -478.379601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.379601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.841478 (E_RNA) where: Base-Base interactions energy: -351.739 where: short stacking energy: -128.082 Base-Backbone interact. energy: 2.495 local terms energy: -134.598174 where: bonds (distance) C4'-P energy: -24.397 bonds (distance) P-C4' energy: -23.423 flat angles C4'-P-C4' energy: -27.588 flat angles P-C4'-P energy: -19.808 tors. eta vs tors. theta energy: -39.382 Dist. restrs. and SS energy: 5.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -472.339150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.339150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.851518 (E_RNA) where: Base-Base interactions energy: -350.853 where: short stacking energy: -134.025 Base-Backbone interact. energy: -0.266 local terms energy: -133.732261 where: bonds (distance) C4'-P energy: -25.281 bonds (distance) P-C4' energy: -22.328 flat angles C4'-P-C4' energy: -25.551 flat angles P-C4'-P energy: -17.017 tors. eta vs tors. theta energy: -43.555 Dist. restrs. and SS energy: 12.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -490.355480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.355480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.311129 (E_RNA) where: Base-Base interactions energy: -362.035 where: short stacking energy: -132.401 Base-Backbone interact. energy: -0.225 local terms energy: -130.051235 where: bonds (distance) C4'-P energy: -15.313 bonds (distance) P-C4' energy: -21.895 flat angles C4'-P-C4' energy: -32.511 flat angles P-C4'-P energy: -21.012 tors. eta vs tors. theta energy: -39.321 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: 9, replica: 3 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -380.624260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.624260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.984015 (E_RNA) where: Base-Base interactions energy: -274.808 where: short stacking energy: -108.133 Base-Backbone interact. energy: -0.187 local terms energy: -125.988655 where: bonds (distance) C4'-P energy: -30.151 bonds (distance) P-C4' energy: -20.005 flat angles C4'-P-C4' energy: -23.325 flat angles P-C4'-P energy: -23.028 tors. eta vs tors. theta energy: -29.480 Dist. restrs. and SS energy: 20.360 (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: 4 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -408.912633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.912633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.665925 (E_RNA) where: Base-Base interactions energy: -300.189 where: short stacking energy: -111.664 Base-Backbone interact. energy: -0.360 local terms energy: -116.117629 where: bonds (distance) C4'-P energy: -19.079 bonds (distance) P-C4' energy: -21.874 flat angles C4'-P-C4' energy: -27.493 flat angles P-C4'-P energy: -17.066 tors. eta vs tors. theta energy: -30.606 Dist. restrs. and SS energy: 7.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -594.564483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.564483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.890262 (E_RNA) where: Base-Base interactions energy: -421.958 where: short stacking energy: -161.988 Base-Backbone interact. energy: -0.239 local terms energy: -172.693275 where: bonds (distance) C4'-P energy: -26.636 bonds (distance) P-C4' energy: -32.697 flat angles C4'-P-C4' energy: -34.963 flat angles P-C4'-P energy: -27.235 tors. eta vs tors. theta energy: -51.162 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -586.854705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.854705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.974050 (E_RNA) where: Base-Base interactions energy: -424.128 where: short stacking energy: -162.648 Base-Backbone interact. energy: -0.044 local terms energy: -163.519464 where: bonds (distance) C4'-P energy: -21.588 bonds (distance) P-C4' energy: -29.903 flat angles C4'-P-C4' energy: -33.345 flat angles P-C4'-P energy: -26.937 tors. eta vs tors. theta energy: -51.746 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.717 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -558.972512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.972512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.129973 (E_RNA) where: Base-Base interactions energy: -406.054 where: short stacking energy: -153.885 Base-Backbone interact. energy: -0.269 local terms energy: -152.806516 where: bonds (distance) C4'-P energy: -26.694 bonds (distance) P-C4' energy: -26.772 flat angles C4'-P-C4' energy: -31.585 flat angles P-C4'-P energy: -23.094 tors. eta vs tors. theta energy: -44.661 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -568.955471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.955471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.250448 (E_RNA) where: Base-Base interactions energy: -410.980 where: short stacking energy: -157.250 Base-Backbone interact. energy: -0.014 local terms energy: -158.256979 where: bonds (distance) C4'-P energy: -28.035 bonds (distance) P-C4' energy: -27.164 flat angles C4'-P-C4' energy: -31.180 flat angles P-C4'-P energy: -23.040 tors. eta vs tors. theta energy: -48.838 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -548.125898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.125898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.245345 (E_RNA) where: Base-Base interactions energy: -404.845 where: short stacking energy: -145.061 Base-Backbone interact. energy: -0.679 local terms energy: -142.721371 where: bonds (distance) C4'-P energy: -25.916 bonds (distance) P-C4' energy: -21.974 flat angles C4'-P-C4' energy: -29.752 flat angles P-C4'-P energy: -25.715 tors. eta vs tors. theta energy: -39.364 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -482.475030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.475030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.688760 (E_RNA) where: Base-Base interactions energy: -349.540 where: short stacking energy: -129.903 Base-Backbone interact. energy: -2.032 local terms energy: -133.117462 where: bonds (distance) C4'-P energy: -23.281 bonds (distance) P-C4' energy: -23.484 flat angles C4'-P-C4' energy: -28.500 flat angles P-C4'-P energy: -18.640 tors. eta vs tors. theta energy: -39.212 Dist. restrs. and SS energy: 2.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -509.477108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.477108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.175249 (E_RNA) where: Base-Base interactions energy: -374.068 where: short stacking energy: -131.337 Base-Backbone interact. energy: -0.599 local terms energy: -135.508635 where: bonds (distance) C4'-P energy: -21.792 bonds (distance) P-C4' energy: -22.330 flat angles C4'-P-C4' energy: -33.034 flat angles P-C4'-P energy: -19.945 tors. eta vs tors. theta energy: -38.408 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -466.739297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.739297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.211330 (E_RNA) where: Base-Base interactions energy: -344.441 where: short stacking energy: -132.669 Base-Backbone interact. energy: -0.536 local terms energy: -136.273204 where: bonds (distance) C4'-P energy: -26.048 bonds (distance) P-C4' energy: -28.557 flat angles C4'-P-C4' energy: -28.584 flat angles P-C4'-P energy: -10.106 tors. eta vs tors. theta energy: -42.978 Dist. restrs. and SS energy: 14.472 (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: 4 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -448.789993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.789993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.647291 (E_RNA) where: Base-Base interactions energy: -335.813 where: short stacking energy: -123.638 Base-Backbone interact. energy: -0.113 local terms energy: -122.721375 where: bonds (distance) C4'-P energy: -23.734 bonds (distance) P-C4' energy: -19.867 flat angles C4'-P-C4' energy: -25.387 flat angles P-C4'-P energy: -16.741 tors. eta vs tors. theta energy: -36.992 Dist. restrs. and SS energy: 9.857 (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: 3 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -393.379240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.379240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.398964 (E_RNA) where: Base-Base interactions energy: -290.547 where: short stacking energy: -113.673 Base-Backbone interact. energy: 0.506 local terms energy: -119.358315 where: bonds (distance) C4'-P energy: -23.031 bonds (distance) P-C4' energy: -21.984 flat angles C4'-P-C4' energy: -23.257 flat angles P-C4'-P energy: -19.819 tors. eta vs tors. theta energy: -31.267 Dist. restrs. and SS energy: 16.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -601.442004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.442004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.518116 (E_RNA) where: Base-Base interactions energy: -437.084 where: short stacking energy: -167.697 Base-Backbone interact. energy: -0.044 local terms energy: -164.389924 where: bonds (distance) C4'-P energy: -26.629 bonds (distance) P-C4' energy: -23.724 flat angles C4'-P-C4' energy: -35.706 flat angles P-C4'-P energy: -25.945 tors. eta vs tors. theta energy: -52.386 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: 27 Temperature: 0.950000 Total energy: -567.729453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.729453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.821995 (E_RNA) where: Base-Base interactions energy: -416.259 where: short stacking energy: -153.834 Base-Backbone interact. energy: -0.025 local terms energy: -152.634996 where: bonds (distance) C4'-P energy: -28.289 bonds (distance) P-C4' energy: -28.963 flat angles C4'-P-C4' energy: -31.280 flat angles P-C4'-P energy: -18.055 tors. eta vs tors. theta energy: -46.048 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.096 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -583.956904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.956904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.220713 (E_RNA) where: Base-Base interactions energy: -432.525 where: short stacking energy: -166.558 Base-Backbone interact. energy: -0.001 local terms energy: -151.785811 where: bonds (distance) C4'-P energy: -21.379 bonds (distance) P-C4' energy: -26.088 flat angles C4'-P-C4' energy: -32.075 flat angles P-C4'-P energy: -22.346 tors. eta vs tors. theta energy: -49.897 Dist. restrs. and SS energy: 0.264 (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: 2 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -576.028182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.028182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.120256 (E_RNA) where: Base-Base interactions energy: -421.412 where: short stacking energy: -155.599 Base-Backbone interact. energy: -0.042 local terms energy: -154.666738 where: bonds (distance) C4'-P energy: -26.606 bonds (distance) P-C4' energy: -25.397 flat angles C4'-P-C4' energy: -26.679 flat angles P-C4'-P energy: -24.862 tors. eta vs tors. theta energy: -51.122 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: 9 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -519.462294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.462294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.785585 (E_RNA) where: Base-Base interactions energy: -384.180 where: short stacking energy: -141.941 Base-Backbone interact. energy: 1.499 local terms energy: -137.105250 where: bonds (distance) C4'-P energy: -22.114 bonds (distance) P-C4' energy: -30.773 flat angles C4'-P-C4' energy: -23.085 flat angles P-C4'-P energy: -20.702 tors. eta vs tors. theta energy: -40.432 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -529.915174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.915174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.321714 (E_RNA) where: Base-Base interactions energy: -396.890 where: short stacking energy: -144.132 Base-Backbone interact. energy: 3.037 local terms energy: -136.468722 where: bonds (distance) C4'-P energy: -25.280 bonds (distance) P-C4' energy: -25.544 flat angles C4'-P-C4' energy: -25.207 flat angles P-C4'-P energy: -20.816 tors. eta vs tors. theta energy: -39.622 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -474.564348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.564348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.147101 (E_RNA) where: Base-Base interactions energy: -344.554 where: short stacking energy: -127.354 Base-Backbone interact. energy: -0.842 local terms energy: -136.582168 where: bonds (distance) C4'-P energy: -27.596 bonds (distance) P-C4' energy: -25.294 flat angles C4'-P-C4' energy: -26.842 flat angles P-C4'-P energy: -17.152 tors. eta vs tors. theta energy: -39.698 Dist. restrs. and SS energy: 5.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.831 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -470.471084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.471084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.767301 (E_RNA) where: Base-Base interactions energy: -344.399 where: short stacking energy: -125.141 Base-Backbone interact. energy: -0.463 local terms energy: -130.905547 where: bonds (distance) C4'-P energy: -25.029 bonds (distance) P-C4' energy: -23.470 flat angles C4'-P-C4' energy: -26.645 flat angles P-C4'-P energy: -17.536 tors. eta vs tors. theta energy: -38.226 Dist. restrs. and SS energy: 5.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -446.877963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.877963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.682981 (E_RNA) where: Base-Base interactions energy: -344.575 where: short stacking energy: -126.069 Base-Backbone interact. energy: -0.265 local terms energy: -115.842280 where: bonds (distance) C4'-P energy: -25.514 bonds (distance) P-C4' energy: -20.594 flat angles C4'-P-C4' energy: -19.709 flat angles P-C4'-P energy: -15.028 tors. eta vs tors. theta energy: -34.998 Dist. restrs. and SS energy: 13.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -381.399328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.399328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.164639 (E_RNA) where: Base-Base interactions energy: -292.235 where: short stacking energy: -114.844 Base-Backbone interact. energy: 1.231 local terms energy: -112.160750 where: bonds (distance) C4'-P energy: -14.025 bonds (distance) P-C4' energy: -27.279 flat angles C4'-P-C4' energy: -24.748 flat angles P-C4'-P energy: -12.260 tors. eta vs tors. theta energy: -33.849 Dist. restrs. and SS energy: 21.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -593.200703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.200703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.550941 (E_RNA) where: Base-Base interactions energy: -430.471 where: short stacking energy: -168.186 Base-Backbone interact. energy: -0.000 local terms energy: -163.079370 where: bonds (distance) C4'-P energy: -24.342 bonds (distance) P-C4' energy: -29.337 flat angles C4'-P-C4' energy: -30.464 flat angles P-C4'-P energy: -27.146 tors. eta vs tors. theta energy: -51.790 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: 28 Temperature: 0.950000 Total energy: -564.385469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.385469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.636493 (E_RNA) where: Base-Base interactions energy: -410.551 where: short stacking energy: -154.498 Base-Backbone interact. energy: -0.222 local terms energy: -153.863565 where: bonds (distance) C4'-P energy: -26.819 bonds (distance) P-C4' energy: -29.591 flat angles C4'-P-C4' energy: -29.105 flat angles P-C4'-P energy: -24.823 tors. eta vs tors. theta energy: -43.526 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: 6 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -584.302183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.302183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.461334 (E_RNA) where: Base-Base interactions energy: -429.422 where: short stacking energy: -168.162 Base-Backbone interact. energy: -0.002 local terms energy: -155.038043 where: bonds (distance) C4'-P energy: -25.247 bonds (distance) P-C4' energy: -22.428 flat angles C4'-P-C4' energy: -33.420 flat angles P-C4'-P energy: -23.805 tors. eta vs tors. theta energy: -50.137 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -571.198256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.198256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.764735 (E_RNA) where: Base-Base interactions energy: -410.307 where: short stacking energy: -161.497 Base-Backbone interact. energy: -0.002 local terms energy: -161.456050 where: bonds (distance) C4'-P energy: -29.305 bonds (distance) P-C4' energy: -28.176 flat angles C4'-P-C4' energy: -30.192 flat angles P-C4'-P energy: -21.568 tors. eta vs tors. theta energy: -52.214 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: 5, replica: 9 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -522.436433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.436433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.190005 (E_RNA) where: Base-Base interactions energy: -384.166 where: short stacking energy: -145.091 Base-Backbone interact. energy: 0.050 local terms energy: -140.074436 where: bonds (distance) C4'-P energy: -21.424 bonds (distance) P-C4' energy: -24.866 flat angles C4'-P-C4' energy: -30.245 flat angles P-C4'-P energy: -22.374 tors. eta vs tors. theta energy: -41.165 Dist. restrs. and SS energy: 1.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -516.724451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.724451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.479507 (E_RNA) where: Base-Base interactions energy: -382.641 where: short stacking energy: -144.478 Base-Backbone interact. energy: 0.818 local terms energy: -135.656178 where: bonds (distance) C4'-P energy: -23.449 bonds (distance) P-C4' energy: -22.672 flat angles C4'-P-C4' energy: -28.825 flat angles P-C4'-P energy: -22.701 tors. eta vs tors. theta energy: -38.010 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: 7, replica: 8 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -483.634716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.634716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.802978 (E_RNA) where: Base-Base interactions energy: -352.644 where: short stacking energy: -131.959 Base-Backbone interact. energy: 0.294 local terms energy: -135.300705 where: bonds (distance) C4'-P energy: -26.892 bonds (distance) P-C4' energy: -29.773 flat angles C4'-P-C4' energy: -20.044 flat angles P-C4'-P energy: -19.951 tors. eta vs tors. theta energy: -38.639 Dist. restrs. and SS energy: 3.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.848 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -471.752243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.752243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.392165 (E_RNA) where: Base-Base interactions energy: -352.396 where: short stacking energy: -128.491 Base-Backbone interact. energy: 0.316 local terms energy: -125.311773 where: bonds (distance) C4'-P energy: -19.588 bonds (distance) P-C4' energy: -24.288 flat angles C4'-P-C4' energy: -26.924 flat angles P-C4'-P energy: -14.682 tors. eta vs tors. theta energy: -39.830 Dist. restrs. and SS energy: 5.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -427.701049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.701049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.810981 (E_RNA) where: Base-Base interactions energy: -321.708 where: short stacking energy: -118.187 Base-Backbone interact. energy: -0.326 local terms energy: -123.776624 where: bonds (distance) C4'-P energy: -21.417 bonds (distance) P-C4' energy: -25.049 flat angles C4'-P-C4' energy: -25.324 flat angles P-C4'-P energy: -20.510 tors. eta vs tors. theta energy: -31.477 Dist. restrs. and SS energy: 18.110 (S_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: 28 Temperature: 1.350000 Total energy: -433.954238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.954238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.790530 (E_RNA) where: Base-Base interactions energy: -324.869 where: short stacking energy: -128.203 Base-Backbone interact. energy: -0.245 local terms energy: -125.676169 where: bonds (distance) C4'-P energy: -22.301 bonds (distance) P-C4' energy: -18.309 flat angles C4'-P-C4' energy: -24.576 flat angles P-C4'-P energy: -23.536 tors. eta vs tors. theta energy: -36.954 Dist. restrs. and SS energy: 16.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -605.724279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.724279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.902937 (E_RNA) where: Base-Base interactions energy: -440.412 where: short stacking energy: -167.636 Base-Backbone interact. energy: -0.000 local terms energy: -165.490182 where: bonds (distance) C4'-P energy: -23.757 bonds (distance) P-C4' energy: -31.390 flat angles C4'-P-C4' energy: -33.347 flat angles P-C4'-P energy: -27.366 tors. eta vs tors. theta energy: -49.631 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: 6 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -597.659164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.659164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.029935 (E_RNA) where: Base-Base interactions energy: -437.900 where: short stacking energy: -169.106 Base-Backbone interact. energy: -0.001 local terms energy: -160.128736 where: bonds (distance) C4'-P energy: -19.857 bonds (distance) P-C4' energy: -31.063 flat angles C4'-P-C4' energy: -35.464 flat angles P-C4'-P energy: -23.074 tors. eta vs tors. theta energy: -50.671 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -566.804391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.804391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.210570 (E_RNA) where: Base-Base interactions energy: -410.086 where: short stacking energy: -154.383 Base-Backbone interact. energy: -0.292 local terms energy: -156.833109 where: bonds (distance) C4'-P energy: -26.950 bonds (distance) P-C4' energy: -29.305 flat angles C4'-P-C4' energy: -29.758 flat angles P-C4'-P energy: -24.086 tors. eta vs tors. theta energy: -46.734 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -578.345276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.345276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.621891 (E_RNA) where: Base-Base interactions energy: -425.204 where: short stacking energy: -162.528 Base-Backbone interact. energy: -0.001 local terms energy: -153.416733 where: bonds (distance) C4'-P energy: -21.052 bonds (distance) P-C4' energy: -23.656 flat angles C4'-P-C4' energy: -32.407 flat angles P-C4'-P energy: -24.610 tors. eta vs tors. theta energy: -51.691 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -526.167636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.167636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.446865 (E_RNA) where: Base-Base interactions energy: -389.630 where: short stacking energy: -144.028 Base-Backbone interact. energy: 0.281 local terms energy: -137.098001 where: bonds (distance) C4'-P energy: -21.263 bonds (distance) P-C4' energy: -27.098 flat angles C4'-P-C4' energy: -33.925 flat angles P-C4'-P energy: -18.622 tors. eta vs tors. theta energy: -36.190 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -473.387222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.387222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.068208 (E_RNA) where: Base-Base interactions energy: -354.122 where: short stacking energy: -129.221 Base-Backbone interact. energy: -0.974 local terms energy: -129.972018 where: bonds (distance) C4'-P energy: -26.019 bonds (distance) P-C4' energy: -21.715 flat angles C4'-P-C4' energy: -29.971 flat angles P-C4'-P energy: -18.460 tors. eta vs tors. theta energy: -33.807 Dist. restrs. and SS energy: 11.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -496.159079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.159079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.915548 (E_RNA) where: Base-Base interactions energy: -367.029 where: short stacking energy: -136.730 Base-Backbone interact. energy: 0.931 local terms energy: -131.818045 where: bonds (distance) C4'-P energy: -18.125 bonds (distance) P-C4' energy: -15.928 flat angles C4'-P-C4' energy: -31.599 flat angles P-C4'-P energy: -24.882 tors. eta vs tors. theta energy: -41.285 Dist. restrs. and SS energy: 1.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -469.425801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.425801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.937955 (E_RNA) where: Base-Base interactions energy: -357.132 where: short stacking energy: -133.630 Base-Backbone interact. energy: -0.391 local terms energy: -116.415539 where: bonds (distance) C4'-P energy: -16.551 bonds (distance) P-C4' energy: -19.263 flat angles C4'-P-C4' energy: -25.563 flat angles P-C4'-P energy: -18.654 tors. eta vs tors. theta energy: -36.386 Dist. restrs. and SS energy: 4.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -414.453917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.453917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.816899 (E_RNA) where: Base-Base interactions energy: -318.380 where: short stacking energy: -119.352 Base-Backbone interact. energy: -0.430 local terms energy: -113.006745 where: bonds (distance) C4'-P energy: -21.101 bonds (distance) P-C4' energy: -22.914 flat angles C4'-P-C4' energy: -24.161 flat angles P-C4'-P energy: -12.627 tors. eta vs tors. theta energy: -32.204 Dist. restrs. and SS energy: 17.363 (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: 5 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -445.556656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.556656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.624179 (E_RNA) where: Base-Base interactions energy: -338.361 where: short stacking energy: -128.555 Base-Backbone interact. energy: -0.146 local terms energy: -124.673830 where: bonds (distance) C4'-P energy: -13.590 bonds (distance) P-C4' energy: -29.954 flat angles C4'-P-C4' energy: -20.449 flat angles P-C4'-P energy: -19.399 tors. eta vs tors. theta energy: -41.281 Dist. restrs. and SS energy: 16.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.557 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -600.054008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.054008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.225218 (E_RNA) where: Base-Base interactions energy: -436.092 where: short stacking energy: -165.893 Base-Backbone interact. energy: -0.000 local terms energy: -164.132657 where: bonds (distance) C4'-P energy: -29.584 bonds (distance) P-C4' energy: -29.311 flat angles C4'-P-C4' energy: -31.053 flat angles P-C4'-P energy: -22.917 tors. eta vs tors. theta energy: -51.267 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: 30 Temperature: 0.950000 Total energy: -594.054864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.054864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.335189 (E_RNA) where: Base-Base interactions energy: -425.809 where: short stacking energy: -163.671 Base-Backbone interact. energy: -0.042 local terms energy: -168.484732 where: bonds (distance) C4'-P energy: -24.377 bonds (distance) P-C4' energy: -34.860 flat angles C4'-P-C4' energy: -34.192 flat angles P-C4'-P energy: -25.296 tors. eta vs tors. theta energy: -49.760 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -583.934026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.934026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.323550 (E_RNA) where: Base-Base interactions energy: -421.624 where: short stacking energy: -161.797 Base-Backbone interact. energy: -0.002 local terms energy: -162.697722 where: bonds (distance) C4'-P energy: -31.103 bonds (distance) P-C4' energy: -28.376 flat angles C4'-P-C4' energy: -31.901 flat angles P-C4'-P energy: -21.498 tors. eta vs tors. theta energy: -49.819 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -565.817152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.817152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.013844 (E_RNA) where: Base-Base interactions energy: -406.828 where: short stacking energy: -150.032 Base-Backbone interact. energy: -0.212 local terms energy: -158.973424 where: bonds (distance) C4'-P energy: -24.877 bonds (distance) P-C4' energy: -32.148 flat angles C4'-P-C4' energy: -35.959 flat angles P-C4'-P energy: -21.093 tors. eta vs tors. theta energy: -44.897 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -486.656602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.656602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.005216 (E_RNA) where: Base-Base interactions energy: -365.940 where: short stacking energy: -138.402 Base-Backbone interact. energy: -1.548 local terms energy: -122.050232 where: bonds (distance) C4'-P energy: -26.832 bonds (distance) P-C4' energy: -20.616 flat angles C4'-P-C4' energy: -18.575 flat angles P-C4'-P energy: -17.667 tors. eta vs tors. theta energy: -38.360 Dist. restrs. and SS energy: 2.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.533 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -506.744253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.744253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.457926 (E_RNA) where: Base-Base interactions energy: -380.424 where: short stacking energy: -142.749 Base-Backbone interact. energy: -0.127 local terms energy: -126.907146 where: bonds (distance) C4'-P energy: -19.302 bonds (distance) P-C4' energy: -20.688 flat angles C4'-P-C4' energy: -23.882 flat angles P-C4'-P energy: -22.746 tors. eta vs tors. theta energy: -40.288 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -514.665921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.665921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.029223 (E_RNA) where: Base-Base interactions energy: -389.578 where: short stacking energy: -149.483 Base-Backbone interact. energy: 4.075 local terms energy: -129.526498 where: bonds (distance) C4'-P energy: -25.242 bonds (distance) P-C4' energy: -19.176 flat angles C4'-P-C4' energy: -25.774 flat angles P-C4'-P energy: -19.844 tors. eta vs tors. theta energy: -39.491 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: 4 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -461.999486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.999486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.555964 (E_RNA) where: Base-Base interactions energy: -344.286 where: short stacking energy: -129.063 Base-Backbone interact. energy: 3.798 local terms energy: -127.068227 where: bonds (distance) C4'-P energy: -20.849 bonds (distance) P-C4' energy: -29.110 flat angles C4'-P-C4' energy: -21.795 flat angles P-C4'-P energy: -17.361 tors. eta vs tors. theta energy: -37.953 Dist. restrs. and SS energy: 5.556 (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: 5 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -462.594675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.594675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.794586 (E_RNA) where: Base-Base interactions energy: -351.267 where: short stacking energy: -140.045 Base-Backbone interact. energy: -0.232 local terms energy: -127.296102 where: bonds (distance) C4'-P energy: -18.489 bonds (distance) P-C4' energy: -21.489 flat angles C4'-P-C4' energy: -24.662 flat angles P-C4'-P energy: -21.044 tors. eta vs tors. theta energy: -41.612 Dist. restrs. and SS energy: 16.200 (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: 3 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -416.301206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.301206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.914580 (E_RNA) where: Base-Base interactions energy: -316.259 where: short stacking energy: -112.280 Base-Backbone interact. energy: -0.069 local terms energy: -113.585837 where: bonds (distance) C4'-P energy: -20.056 bonds (distance) P-C4' energy: -14.624 flat angles C4'-P-C4' energy: -21.961 flat angles P-C4'-P energy: -25.048 tors. eta vs tors. theta energy: -31.896 Dist. restrs. and SS energy: 13.613 (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: 6 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -604.496906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.496906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.065256 (E_RNA) where: Base-Base interactions energy: -432.335 where: short stacking energy: -167.307 Base-Backbone interact. energy: -0.001 local terms energy: -172.728644 where: bonds (distance) C4'-P energy: -29.452 bonds (distance) P-C4' energy: -34.567 flat angles C4'-P-C4' energy: -32.810 flat angles P-C4'-P energy: -24.884 tors. eta vs tors. theta energy: -51.016 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: 2, replica: 10 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -592.759352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.759352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.021305 (E_RNA) where: Base-Base interactions energy: -435.927 where: short stacking energy: -166.525 Base-Backbone interact. energy: -0.000 local terms energy: -157.093936 where: bonds (distance) C4'-P energy: -19.848 bonds (distance) P-C4' energy: -27.766 flat angles C4'-P-C4' energy: -32.550 flat angles P-C4'-P energy: -24.398 tors. eta vs tors. theta energy: -52.532 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: 2 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -587.832050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.832050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.115908 (E_RNA) where: Base-Base interactions energy: -426.497 where: short stacking energy: -164.982 Base-Backbone interact. energy: -0.043 local terms energy: -161.575496 where: bonds (distance) C4'-P energy: -30.325 bonds (distance) P-C4' energy: -30.113 flat angles C4'-P-C4' energy: -30.569 flat angles P-C4'-P energy: -21.527 tors. eta vs tors. theta energy: -49.042 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -558.584053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.584053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.680140 (E_RNA) where: Base-Base interactions energy: -409.903 where: short stacking energy: -152.728 Base-Backbone interact. energy: -0.323 local terms energy: -148.454511 where: bonds (distance) C4'-P energy: -25.651 bonds (distance) P-C4' energy: -27.780 flat angles C4'-P-C4' energy: -28.465 flat angles P-C4'-P energy: -20.431 tors. eta vs tors. theta energy: -46.128 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -500.149181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.149181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.965875 (E_RNA) where: Base-Base interactions energy: -366.298 where: short stacking energy: -134.741 Base-Backbone interact. energy: 1.527 local terms energy: -137.194815 where: bonds (distance) C4'-P energy: -27.989 bonds (distance) P-C4' energy: -24.128 flat angles C4'-P-C4' energy: -25.751 flat angles P-C4'-P energy: -14.897 tors. eta vs tors. theta energy: -44.430 Dist. restrs. and SS energy: 1.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -515.085623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.085623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.688301 (E_RNA) where: Base-Base interactions energy: -382.978 where: short stacking energy: -144.541 Base-Backbone interact. energy: 2.607 local terms energy: -138.317298 where: bonds (distance) C4'-P energy: -28.123 bonds (distance) P-C4' energy: -28.120 flat angles C4'-P-C4' energy: -25.042 flat angles P-C4'-P energy: -22.849 tors. eta vs tors. theta energy: -34.183 Dist. restrs. and SS energy: 3.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -505.874945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.874945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.106785 (E_RNA) where: Base-Base interactions energy: -383.578 where: short stacking energy: -145.683 Base-Backbone interact. energy: 6.653 local terms energy: -129.181455 where: bonds (distance) C4'-P energy: -23.000 bonds (distance) P-C4' energy: -19.646 flat angles C4'-P-C4' energy: -28.759 flat angles P-C4'-P energy: -15.526 tors. eta vs tors. theta energy: -42.250 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -451.312158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.312158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.210161 (E_RNA) where: Base-Base interactions energy: -333.029 where: short stacking energy: -134.503 Base-Backbone interact. energy: -0.309 local terms energy: -132.871778 where: bonds (distance) C4'-P energy: -27.677 bonds (distance) P-C4' energy: -21.708 flat angles C4'-P-C4' energy: -23.276 flat angles P-C4'-P energy: -18.572 tors. eta vs tors. theta energy: -41.639 Dist. restrs. and SS energy: 14.898 (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: 4 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -491.658593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.658593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.240120 (E_RNA) where: Base-Base interactions energy: -362.934 where: short stacking energy: -130.038 Base-Backbone interact. energy: 1.839 local terms energy: -135.144282 where: bonds (distance) C4'-P energy: -20.730 bonds (distance) P-C4' energy: -24.425 flat angles C4'-P-C4' energy: -31.174 flat angles P-C4'-P energy: -15.575 tors. eta vs tors. theta energy: -43.241 Dist. restrs. and SS energy: 4.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -401.445387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.445387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.360266 (E_RNA) where: Base-Base interactions energy: -303.624 where: short stacking energy: -112.043 Base-Backbone interact. energy: -0.305 local terms energy: -119.431001 where: bonds (distance) C4'-P energy: -26.848 bonds (distance) P-C4' energy: -16.327 flat angles C4'-P-C4' energy: -28.627 flat angles P-C4'-P energy: -19.031 tors. eta vs tors. theta energy: -28.598 Dist. restrs. and SS energy: 21.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -603.613629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.613629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.777086 (E_RNA) where: Base-Base interactions energy: -433.952 where: short stacking energy: -165.532 Base-Backbone interact. energy: -0.000 local terms energy: -169.825153 where: bonds (distance) C4'-P energy: -31.040 bonds (distance) P-C4' energy: -28.092 flat angles C4'-P-C4' energy: -33.983 flat angles P-C4'-P energy: -24.891 tors. eta vs tors. theta energy: -51.819 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: 6 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -595.383889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.383889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.493660 (E_RNA) where: Base-Base interactions energy: -428.078 where: short stacking energy: -165.005 Base-Backbone interact. energy: -0.001 local terms energy: -168.301949 where: bonds (distance) C4'-P energy: -29.070 bonds (distance) P-C4' energy: -26.783 flat angles C4'-P-C4' energy: -32.544 flat angles P-C4'-P energy: -28.112 tors. eta vs tors. theta energy: -51.793 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.887 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -564.510575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.510575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.630723 (E_RNA) where: Base-Base interactions energy: -415.641 where: short stacking energy: -154.094 Base-Backbone interact. energy: -0.250 local terms energy: -148.739483 where: bonds (distance) C4'-P energy: -23.429 bonds (distance) P-C4' energy: -30.862 flat angles C4'-P-C4' energy: -26.742 flat angles P-C4'-P energy: -23.641 tors. eta vs tors. theta energy: -44.066 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: 2 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -578.414592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.414592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.599170 (E_RNA) where: Base-Base interactions energy: -421.216 where: short stacking energy: -163.301 Base-Backbone interact. energy: -0.001 local terms energy: -157.381951 where: bonds (distance) C4'-P energy: -26.489 bonds (distance) P-C4' energy: -24.412 flat angles C4'-P-C4' energy: -32.185 flat angles P-C4'-P energy: -23.091 tors. eta vs tors. theta energy: -51.205 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: 32 Temperature: 1.100000 Total energy: -546.225973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.225973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.657983 (E_RNA) where: Base-Base interactions energy: -401.591 where: short stacking energy: -148.640 Base-Backbone interact. energy: 0.931 local terms energy: -145.997626 where: bonds (distance) C4'-P energy: -20.756 bonds (distance) P-C4' energy: -30.227 flat angles C4'-P-C4' energy: -28.895 flat angles P-C4'-P energy: -25.400 tors. eta vs tors. theta energy: -40.718 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: 6, replica: 8 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -495.993361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.993361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.646147 (E_RNA) where: Base-Base interactions energy: -370.080 where: short stacking energy: -139.055 Base-Backbone interact. energy: 1.905 local terms energy: -128.471925 where: bonds (distance) C4'-P energy: -23.044 bonds (distance) P-C4' energy: -19.130 flat angles C4'-P-C4' energy: -23.822 flat angles P-C4'-P energy: -20.029 tors. eta vs tors. theta energy: -42.448 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -501.215996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.215996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.849857 (E_RNA) where: Base-Base interactions energy: -374.203 where: short stacking energy: -134.515 Base-Backbone interact. energy: 1.933 local terms energy: -129.579812 where: bonds (distance) C4'-P energy: -20.791 bonds (distance) P-C4' energy: -23.914 flat angles C4'-P-C4' energy: -28.484 flat angles P-C4'-P energy: -17.551 tors. eta vs tors. theta energy: -38.839 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -469.521142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.521142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.384536 (E_RNA) where: Base-Base interactions energy: -351.562 where: short stacking energy: -136.642 Base-Backbone interact. energy: -0.053 local terms energy: -134.769843 where: bonds (distance) C4'-P energy: -24.899 bonds (distance) P-C4' energy: -24.911 flat angles C4'-P-C4' energy: -26.737 flat angles P-C4'-P energy: -20.054 tors. eta vs tors. theta energy: -38.169 Dist. restrs. and SS energy: 16.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -436.520229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.520229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.462423 (E_RNA) where: Base-Base interactions energy: -332.296 where: short stacking energy: -124.402 Base-Backbone interact. energy: 2.484 local terms energy: -123.650487 where: bonds (distance) C4'-P energy: -19.766 bonds (distance) P-C4' energy: -22.005 flat angles C4'-P-C4' energy: -26.859 flat angles P-C4'-P energy: -17.477 tors. eta vs tors. theta energy: -37.543 Dist. restrs. and SS energy: 16.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -494.127780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.127780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.169215 (E_RNA) where: Base-Base interactions energy: -359.997 where: short stacking energy: -133.270 Base-Backbone interact. energy: -0.394 local terms energy: -134.778910 where: bonds (distance) C4'-P energy: -15.235 bonds (distance) P-C4' energy: -31.478 flat angles C4'-P-C4' energy: -23.626 flat angles P-C4'-P energy: -22.398 tors. eta vs tors. theta energy: -42.041 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -596.242197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.242197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.689231 (E_RNA) where: Base-Base interactions energy: -431.420 where: short stacking energy: -173.702 Base-Backbone interact. energy: -0.044 local terms energy: -165.225550 where: bonds (distance) C4'-P energy: -27.493 bonds (distance) P-C4' energy: -29.089 flat angles C4'-P-C4' energy: -30.274 flat angles P-C4'-P energy: -27.928 tors. eta vs tors. theta energy: -50.441 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: 6 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -591.287429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.287429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.794348 (E_RNA) where: Base-Base interactions energy: -426.639 where: short stacking energy: -168.134 Base-Backbone interact. energy: -0.001 local terms energy: -165.154075 where: bonds (distance) C4'-P energy: -28.756 bonds (distance) P-C4' energy: -27.207 flat angles C4'-P-C4' energy: -36.614 flat angles P-C4'-P energy: -24.459 tors. eta vs tors. theta energy: -48.119 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: 3, replica: 1 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -566.061524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.061524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.536285 (E_RNA) where: Base-Base interactions energy: -413.710 where: short stacking energy: -152.559 Base-Backbone interact. energy: 0.282 local terms energy: -153.108426 where: bonds (distance) C4'-P energy: -26.919 bonds (distance) P-C4' energy: -24.558 flat angles C4'-P-C4' energy: -30.280 flat angles P-C4'-P energy: -24.827 tors. eta vs tors. theta energy: -46.525 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -578.334189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.334189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.623258 (E_RNA) where: Base-Base interactions energy: -426.547 where: short stacking energy: -161.442 Base-Backbone interact. energy: -0.000 local terms energy: -152.076008 where: bonds (distance) C4'-P energy: -26.082 bonds (distance) P-C4' energy: -22.669 flat angles C4'-P-C4' energy: -30.614 flat angles P-C4'-P energy: -24.268 tors. eta vs tors. theta energy: -48.444 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: 7 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -535.858622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.858622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.297650 (E_RNA) where: Base-Base interactions energy: -391.800 where: short stacking energy: -147.910 Base-Backbone interact. energy: 0.537 local terms energy: -145.034805 where: bonds (distance) C4'-P energy: -27.643 bonds (distance) P-C4' energy: -21.547 flat angles C4'-P-C4' energy: -32.215 flat angles P-C4'-P energy: -23.421 tors. eta vs tors. theta energy: -40.208 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -514.517452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.517452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.129985 (E_RNA) where: Base-Base interactions energy: -373.070 where: short stacking energy: -142.220 Base-Backbone interact. energy: -0.251 local terms energy: -142.809649 where: bonds (distance) C4'-P energy: -21.945 bonds (distance) P-C4' energy: -25.351 flat angles C4'-P-C4' energy: -31.312 flat angles P-C4'-P energy: -22.513 tors. eta vs tors. theta energy: -41.688 Dist. restrs. and SS energy: 1.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -498.346351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.346351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.315078 (E_RNA) where: Base-Base interactions energy: -379.995 where: short stacking energy: -145.218 Base-Backbone interact. energy: -0.079 local terms energy: -121.331175 where: bonds (distance) C4'-P energy: -20.661 bonds (distance) P-C4' energy: -18.875 flat angles C4'-P-C4' energy: -22.357 flat angles P-C4'-P energy: -18.328 tors. eta vs tors. theta energy: -41.111 Dist. restrs. and SS energy: 1.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.090 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -438.105860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.105860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.084717 (E_RNA) where: Base-Base interactions energy: -334.042 where: short stacking energy: -123.463 Base-Backbone interact. energy: -0.099 local terms energy: -119.942909 where: bonds (distance) C4'-P energy: -23.723 bonds (distance) P-C4' energy: -17.079 flat angles C4'-P-C4' energy: -26.690 flat angles P-C4'-P energy: -16.091 tors. eta vs tors. theta energy: -36.361 Dist. restrs. and SS energy: 15.979 (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: 5 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -440.606433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.606433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.109137 (E_RNA) where: Base-Base interactions energy: -334.385 where: short stacking energy: -130.852 Base-Backbone interact. energy: -0.020 local terms energy: -120.703992 where: bonds (distance) C4'-P energy: -17.892 bonds (distance) P-C4' energy: -25.270 flat angles C4'-P-C4' energy: -19.639 flat angles P-C4'-P energy: -17.358 tors. eta vs tors. theta energy: -40.545 Dist. restrs. and SS energy: 14.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -495.878335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.878335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.299191 (E_RNA) where: Base-Base interactions energy: -375.733 where: short stacking energy: -143.775 Base-Backbone interact. energy: -0.553 local terms energy: -121.012906 where: bonds (distance) C4'-P energy: -16.746 bonds (distance) P-C4' energy: -28.219 flat angles C4'-P-C4' energy: -23.450 flat angles P-C4'-P energy: -12.980 tors. eta vs tors. theta energy: -39.618 Dist. restrs. and SS energy: 1.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -600.119820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.119820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.366029 (E_RNA) where: Base-Base interactions energy: -433.618 where: short stacking energy: -170.342 Base-Backbone interact. energy: -0.001 local terms energy: -166.747490 where: bonds (distance) C4'-P energy: -27.307 bonds (distance) P-C4' energy: -31.746 flat angles C4'-P-C4' energy: -33.075 flat angles P-C4'-P energy: -26.424 tors. eta vs tors. theta energy: -48.195 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -595.245714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.245714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.594329 (E_RNA) where: Base-Base interactions energy: -423.417 where: short stacking energy: -165.670 Base-Backbone interact. energy: -0.005 local terms energy: -172.173099 where: bonds (distance) C4'-P energy: -28.143 bonds (distance) P-C4' energy: -30.892 flat angles C4'-P-C4' energy: -36.000 flat angles P-C4'-P energy: -24.838 tors. eta vs tors. theta energy: -52.299 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -561.791114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.791114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.204700 (E_RNA) where: Base-Base interactions energy: -408.537 where: short stacking energy: -150.822 Base-Backbone interact. energy: -0.032 local terms energy: -153.636166 where: bonds (distance) C4'-P energy: -25.631 bonds (distance) P-C4' energy: -26.665 flat angles C4'-P-C4' energy: -29.021 flat angles P-C4'-P energy: -25.550 tors. eta vs tors. theta energy: -46.769 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -565.561032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.561032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.007284 (E_RNA) where: Base-Base interactions energy: -410.772 where: short stacking energy: -156.338 Base-Backbone interact. energy: -0.006 local terms energy: -155.229661 where: bonds (distance) C4'-P energy: -24.837 bonds (distance) P-C4' energy: -28.600 flat angles C4'-P-C4' energy: -35.053 flat angles P-C4'-P energy: -18.328 tors. eta vs tors. theta energy: -48.412 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: 7 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -532.984571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.984571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.364510 (E_RNA) where: Base-Base interactions energy: -388.663 where: short stacking energy: -145.754 Base-Backbone interact. energy: -0.544 local terms energy: -144.157366 where: bonds (distance) C4'-P energy: -26.090 bonds (distance) P-C4' energy: -26.196 flat angles C4'-P-C4' energy: -30.542 flat angles P-C4'-P energy: -21.656 tors. eta vs tors. theta energy: -39.674 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: 9 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -518.308644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.308644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.642196 (E_RNA) where: Base-Base interactions energy: -384.317 where: short stacking energy: -143.851 Base-Backbone interact. energy: 0.730 local terms energy: -135.055295 where: bonds (distance) C4'-P energy: -26.095 bonds (distance) P-C4' energy: -18.809 flat angles C4'-P-C4' energy: -33.462 flat angles P-C4'-P energy: -14.872 tors. eta vs tors. theta energy: -41.817 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -460.325904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.325904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.523319 (E_RNA) where: Base-Base interactions energy: -344.441 where: short stacking energy: -131.264 Base-Backbone interact. energy: 3.159 local terms energy: -137.241531 where: bonds (distance) C4'-P energy: -23.572 bonds (distance) P-C4' energy: -23.808 flat angles C4'-P-C4' energy: -25.790 flat angles P-C4'-P energy: -25.128 tors. eta vs tors. theta energy: -38.944 Dist. restrs. and SS energy: 18.197 (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: 8 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -469.165757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.165757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.935406 (E_RNA) where: Base-Base interactions energy: -354.599 where: short stacking energy: -123.726 Base-Backbone interact. energy: -0.680 local terms energy: -115.656157 where: bonds (distance) C4'-P energy: -25.233 bonds (distance) P-C4' energy: -21.813 flat angles C4'-P-C4' energy: -17.998 flat angles P-C4'-P energy: -12.257 tors. eta vs tors. theta energy: -38.355 Dist. restrs. and SS energy: 1.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -509.231214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.231214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.079431 (E_RNA) where: Base-Base interactions energy: -374.187 where: short stacking energy: -136.526 Base-Backbone interact. energy: -0.813 local terms energy: -135.079562 where: bonds (distance) C4'-P energy: -19.694 bonds (distance) P-C4' energy: -26.973 flat angles C4'-P-C4' energy: -24.957 flat angles P-C4'-P energy: -22.208 tors. eta vs tors. theta energy: -41.247 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -441.024764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.024764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.087998 (E_RNA) where: Base-Base interactions energy: -331.115 where: short stacking energy: -117.159 Base-Backbone interact. energy: -0.215 local terms energy: -128.889997 where: bonds (distance) C4'-P energy: -27.767 bonds (distance) P-C4' energy: -21.986 flat angles C4'-P-C4' energy: -20.435 flat angles P-C4'-P energy: -20.573 tors. eta vs tors. theta energy: -38.129 Dist. restrs. and SS energy: 19.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -597.116986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.116986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.399854 (E_RNA) where: Base-Base interactions energy: -429.088 where: short stacking energy: -165.990 Base-Backbone interact. energy: -0.002 local terms energy: -168.309929 where: bonds (distance) C4'-P energy: -25.971 bonds (distance) P-C4' energy: -32.524 flat angles C4'-P-C4' energy: -32.334 flat angles P-C4'-P energy: -25.695 tors. eta vs tors. theta energy: -51.786 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -579.191853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.191853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.245793 (E_RNA) where: Base-Base interactions energy: -425.941 where: short stacking energy: -155.687 Base-Backbone interact. energy: -0.187 local terms energy: -153.429461 where: bonds (distance) C4'-P energy: -23.855 bonds (distance) P-C4' energy: -31.117 flat angles C4'-P-C4' energy: -29.858 flat angles P-C4'-P energy: -22.678 tors. eta vs tors. theta energy: -45.921 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -590.093988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.093988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.338637 (E_RNA) where: Base-Base interactions energy: -423.384 where: short stacking energy: -162.026 Base-Backbone interact. energy: -0.000 local terms energy: -166.954783 where: bonds (distance) C4'-P energy: -33.353 bonds (distance) P-C4' energy: -22.454 flat angles C4'-P-C4' energy: -34.165 flat angles P-C4'-P energy: -24.975 tors. eta vs tors. theta energy: -52.008 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: 2 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -561.514825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.514825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.715166 (E_RNA) where: Base-Base interactions energy: -413.052 where: short stacking energy: -159.095 Base-Backbone interact. energy: 0.700 local terms energy: -149.363607 where: bonds (distance) C4'-P energy: -22.542 bonds (distance) P-C4' energy: -26.441 flat angles C4'-P-C4' energy: -28.571 flat angles P-C4'-P energy: -22.228 tors. eta vs tors. theta energy: -49.583 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: 7 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -522.373036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.373036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.948843 (E_RNA) where: Base-Base interactions energy: -390.123 where: short stacking energy: -136.831 Base-Backbone interact. energy: -0.464 local terms energy: -132.361361 where: bonds (distance) C4'-P energy: -23.349 bonds (distance) P-C4' energy: -18.736 flat angles C4'-P-C4' energy: -32.855 flat angles P-C4'-P energy: -17.086 tors. eta vs tors. theta energy: -40.334 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -513.822154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.822154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.161718 (E_RNA) where: Base-Base interactions energy: -376.306 where: short stacking energy: -135.771 Base-Backbone interact. energy: -1.134 local terms energy: -137.721634 where: bonds (distance) C4'-P energy: -24.522 bonds (distance) P-C4' energy: -23.859 flat angles C4'-P-C4' energy: -28.584 flat angles P-C4'-P energy: -21.304 tors. eta vs tors. theta energy: -39.453 Dist. restrs. and SS energy: 1.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -465.043410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.043410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.216925 (E_RNA) where: Base-Base interactions energy: -348.536 where: short stacking energy: -143.935 Base-Backbone interact. energy: -1.151 local terms energy: -135.530142 where: bonds (distance) C4'-P energy: -20.083 bonds (distance) P-C4' energy: -26.460 flat angles C4'-P-C4' energy: -31.600 flat angles P-C4'-P energy: -17.873 tors. eta vs tors. theta energy: -39.513 Dist. restrs. and SS energy: 20.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -517.198247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.198247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.907990 (E_RNA) where: Base-Base interactions energy: -386.771 where: short stacking energy: -150.791 Base-Backbone interact. energy: 1.602 local terms energy: -132.738670 where: bonds (distance) C4'-P energy: -21.184 bonds (distance) P-C4' energy: -20.623 flat angles C4'-P-C4' energy: -26.693 flat angles P-C4'-P energy: -21.626 tors. eta vs tors. theta energy: -42.612 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: 9, replica: 8 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -480.103095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.103095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.158458 (E_RNA) where: Base-Base interactions energy: -347.770 where: short stacking energy: -130.805 Base-Backbone interact. energy: -0.629 local terms energy: -137.759297 where: bonds (distance) C4'-P energy: -26.486 bonds (distance) P-C4' energy: -30.716 flat angles C4'-P-C4' energy: -27.234 flat angles P-C4'-P energy: -14.061 tors. eta vs tors. theta energy: -39.262 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: 5 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -440.548240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.548240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.116461 (E_RNA) where: Base-Base interactions energy: -327.293 where: short stacking energy: -118.676 Base-Backbone interact. energy: -0.065 local terms energy: -130.758781 where: bonds (distance) C4'-P energy: -23.616 bonds (distance) P-C4' energy: -20.688 flat angles C4'-P-C4' energy: -33.042 flat angles P-C4'-P energy: -14.893 tors. eta vs tors. theta energy: -38.520 Dist. restrs. and SS energy: 17.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -559.507543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.507543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.660223 (E_RNA) where: Base-Base interactions energy: -410.415 where: short stacking energy: -148.469 Base-Backbone interact. energy: -0.278 local terms energy: -149.521899 where: bonds (distance) C4'-P energy: -18.703 bonds (distance) P-C4' energy: -31.379 flat angles C4'-P-C4' energy: -30.606 flat angles P-C4'-P energy: -21.351 tors. eta vs tors. theta energy: -47.483 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.554 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -595.144373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.144373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.476997 (E_RNA) where: Base-Base interactions energy: -434.210 where: short stacking energy: -167.203 Base-Backbone interact. energy: -0.000 local terms energy: -161.548419 where: bonds (distance) C4'-P energy: -29.045 bonds (distance) P-C4' energy: -26.731 flat angles C4'-P-C4' energy: -33.388 flat angles P-C4'-P energy: -20.956 tors. eta vs tors. theta energy: -51.428 Dist. restrs. and SS energy: 0.333 (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: 10 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -584.172961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.172961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.312681 (E_RNA) where: Base-Base interactions energy: -422.780 where: short stacking energy: -157.666 Base-Backbone interact. energy: -0.001 local terms energy: -161.531895 where: bonds (distance) C4'-P energy: -29.985 bonds (distance) P-C4' energy: -28.193 flat angles C4'-P-C4' energy: -35.124 flat angles P-C4'-P energy: -18.879 tors. eta vs tors. theta energy: -49.351 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: 2 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -566.493102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.493102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.503596 (E_RNA) where: Base-Base interactions energy: -418.586 where: short stacking energy: -157.361 Base-Backbone interact. energy: -0.042 local terms energy: -147.875997 where: bonds (distance) C4'-P energy: -22.425 bonds (distance) P-C4' energy: -24.118 flat angles C4'-P-C4' energy: -31.988 flat angles P-C4'-P energy: -22.755 tors. eta vs tors. theta energy: -46.590 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: 5, replica: 9 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -532.384677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.384677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.685041 (E_RNA) where: Base-Base interactions energy: -392.008 where: short stacking energy: -141.216 Base-Backbone interact. energy: 0.565 local terms energy: -141.242653 where: bonds (distance) C4'-P energy: -21.716 bonds (distance) P-C4' energy: -26.516 flat angles C4'-P-C4' energy: -27.963 flat angles P-C4'-P energy: -24.049 tors. eta vs tors. theta energy: -40.998 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -527.906628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.906628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.112887 (E_RNA) where: Base-Base interactions energy: -377.083 where: short stacking energy: -143.257 Base-Backbone interact. energy: 2.408 local terms energy: -154.438448 where: bonds (distance) C4'-P energy: -27.252 bonds (distance) P-C4' energy: -32.373 flat angles C4'-P-C4' energy: -31.407 flat angles P-C4'-P energy: -20.602 tors. eta vs tors. theta energy: -42.804 Dist. restrs. and SS energy: 1.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -533.373561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.373561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.701874 (E_RNA) where: Base-Base interactions energy: -399.916 where: short stacking energy: -150.933 Base-Backbone interact. energy: 0.420 local terms energy: -134.206149 where: bonds (distance) C4'-P energy: -18.692 bonds (distance) P-C4' energy: -25.239 flat angles C4'-P-C4' energy: -28.901 flat angles P-C4'-P energy: -18.028 tors. eta vs tors. theta energy: -43.346 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -439.512871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.512871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.628303 (E_RNA) where: Base-Base interactions energy: -340.021 where: short stacking energy: -133.829 Base-Backbone interact. energy: 4.880 local terms energy: -125.486835 where: bonds (distance) C4'-P energy: -28.136 bonds (distance) P-C4' energy: -18.474 flat angles C4'-P-C4' energy: -22.068 flat angles P-C4'-P energy: -17.209 tors. eta vs tors. theta energy: -39.601 Dist. restrs. and SS energy: 21.115 (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: 8 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -467.531336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.531336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.030799 (E_RNA) where: Base-Base interactions energy: -343.935 where: short stacking energy: -124.773 Base-Backbone interact. energy: -0.648 local terms energy: -126.447484 where: bonds (distance) C4'-P energy: -26.541 bonds (distance) P-C4' energy: -23.873 flat angles C4'-P-C4' energy: -19.946 flat angles P-C4'-P energy: -22.494 tors. eta vs tors. theta energy: -33.594 Dist. restrs. and SS energy: 3.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -439.482075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.482075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.352879 (E_RNA) where: Base-Base interactions energy: -343.817 where: short stacking energy: -132.857 Base-Backbone interact. energy: -0.726 local terms energy: -113.810344 where: bonds (distance) C4'-P energy: -18.090 bonds (distance) P-C4' energy: -21.570 flat angles C4'-P-C4' energy: -19.403 flat angles P-C4'-P energy: -17.542 tors. eta vs tors. theta energy: -37.204 Dist. restrs. and SS energy: 18.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -572.821156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.821156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.878108 (E_RNA) where: Base-Base interactions energy: -416.943 where: short stacking energy: -150.941 Base-Backbone interact. energy: -0.119 local terms energy: -155.847227 where: bonds (distance) C4'-P energy: -23.450 bonds (distance) P-C4' energy: -31.394 flat angles C4'-P-C4' energy: -30.905 flat angles P-C4'-P energy: -23.277 tors. eta vs tors. theta energy: -46.822 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -591.348870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.348870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.400863 (E_RNA) where: Base-Base interactions energy: -430.564 where: short stacking energy: -166.096 Base-Backbone interact. energy: -0.002 local terms energy: -160.834848 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -31.072 flat angles C4'-P-C4' energy: -27.038 flat angles P-C4'-P energy: -25.851 tors. eta vs tors. theta energy: -50.523 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -586.942843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.942843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.278869 (E_RNA) where: Base-Base interactions energy: -428.618 where: short stacking energy: -164.621 Base-Backbone interact. energy: -0.001 local terms energy: -158.660365 where: bonds (distance) C4'-P energy: -26.333 bonds (distance) P-C4' energy: -26.968 flat angles C4'-P-C4' energy: -31.319 flat angles P-C4'-P energy: -23.027 tors. eta vs tors. theta energy: -51.014 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -567.749161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.749161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.911338 (E_RNA) where: Base-Base interactions energy: -426.770 where: short stacking energy: -162.450 Base-Backbone interact. energy: -0.002 local terms energy: -141.264347 where: bonds (distance) C4'-P energy: -19.821 bonds (distance) P-C4' energy: -22.285 flat angles C4'-P-C4' energy: -28.801 flat angles P-C4'-P energy: -19.790 tors. eta vs tors. theta energy: -50.567 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -535.555344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.555344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.921149 (E_RNA) where: Base-Base interactions energy: -391.579 where: short stacking energy: -144.745 Base-Backbone interact. energy: -1.027 local terms energy: -143.314841 where: bonds (distance) C4'-P energy: -22.118 bonds (distance) P-C4' energy: -21.811 flat angles C4'-P-C4' energy: -30.916 flat angles P-C4'-P energy: -26.976 tors. eta vs tors. theta energy: -41.493 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: 6, replica: 4 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -555.929135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.929135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.371561 (E_RNA) where: Base-Base interactions energy: -408.159 where: short stacking energy: -154.767 Base-Backbone interact. energy: 0.732 local terms energy: -148.944610 where: bonds (distance) C4'-P energy: -22.849 bonds (distance) P-C4' energy: -25.034 flat angles C4'-P-C4' energy: -29.956 flat angles P-C4'-P energy: -24.105 tors. eta vs tors. theta energy: -47.001 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -513.060962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.060962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.326284 (E_RNA) where: Base-Base interactions energy: -387.898 where: short stacking energy: -149.282 Base-Backbone interact. energy: 12.354 local terms energy: -137.782664 where: bonds (distance) C4'-P energy: -26.869 bonds (distance) P-C4' energy: -21.174 flat angles C4'-P-C4' energy: -28.733 flat angles P-C4'-P energy: -18.472 tors. eta vs tors. theta energy: -42.534 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -498.099007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.099007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.869915 (E_RNA) where: Base-Base interactions energy: -365.315 where: short stacking energy: -141.816 Base-Backbone interact. energy: 0.654 local terms energy: -134.208819 where: bonds (distance) C4'-P energy: -21.685 bonds (distance) P-C4' energy: -25.273 flat angles C4'-P-C4' energy: -28.394 flat angles P-C4'-P energy: -17.110 tors. eta vs tors. theta energy: -41.747 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -444.753661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.753661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.995124 (E_RNA) where: Base-Base interactions energy: -323.342 where: short stacking energy: -115.305 Base-Backbone interact. energy: 0.237 local terms energy: -138.890318 where: bonds (distance) C4'-P energy: -26.462 bonds (distance) P-C4' energy: -28.607 flat angles C4'-P-C4' energy: -29.453 flat angles P-C4'-P energy: -17.094 tors. eta vs tors. theta energy: -37.274 Dist. restrs. and SS energy: 17.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -435.609593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.609593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.916421 (E_RNA) where: Base-Base interactions energy: -335.488 where: short stacking energy: -132.996 Base-Backbone interact. energy: -0.060 local terms energy: -118.368741 where: bonds (distance) C4'-P energy: -16.968 bonds (distance) P-C4' energy: -18.724 flat angles C4'-P-C4' energy: -22.396 flat angles P-C4'-P energy: -19.818 tors. eta vs tors. theta energy: -40.463 Dist. restrs. and SS energy: 18.307 (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: 10 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -590.562733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.562733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.661875 (E_RNA) where: Base-Base interactions energy: -432.533 where: short stacking energy: -168.123 Base-Backbone interact. energy: -0.002 local terms energy: -158.127214 where: bonds (distance) C4'-P energy: -23.398 bonds (distance) P-C4' energy: -26.307 flat angles C4'-P-C4' energy: -36.184 flat angles P-C4'-P energy: -23.807 tors. eta vs tors. theta energy: -48.431 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -568.391083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.391083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.705833 (E_RNA) where: Base-Base interactions energy: -419.269 where: short stacking energy: -158.312 Base-Backbone interact. energy: -0.316 local terms energy: -149.640328 where: bonds (distance) C4'-P energy: -28.412 bonds (distance) P-C4' energy: -29.120 flat angles C4'-P-C4' energy: -27.977 flat angles P-C4'-P energy: -18.221 tors. eta vs tors. theta energy: -45.910 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.519 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -592.907150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.907150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.357080 (E_RNA) where: Base-Base interactions energy: -431.671 where: short stacking energy: -167.307 Base-Backbone interact. energy: -0.002 local terms energy: -161.684407 where: bonds (distance) C4'-P energy: -21.328 bonds (distance) P-C4' energy: -27.762 flat angles C4'-P-C4' energy: -31.887 flat angles P-C4'-P energy: -29.059 tors. eta vs tors. theta energy: -51.649 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -579.070293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.070293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.197362 (E_RNA) where: Base-Base interactions energy: -427.338 where: short stacking energy: -163.846 Base-Backbone interact. energy: -0.001 local terms energy: -151.858593 where: bonds (distance) C4'-P energy: -25.630 bonds (distance) P-C4' energy: -24.244 flat angles C4'-P-C4' energy: -29.029 flat angles P-C4'-P energy: -23.296 tors. eta vs tors. theta energy: -49.660 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: 4 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -548.029729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.029729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.541429 (E_RNA) where: Base-Base interactions energy: -396.140 where: short stacking energy: -149.602 Base-Backbone interact. energy: 1.562 local terms energy: -153.963185 where: bonds (distance) C4'-P energy: -25.086 bonds (distance) P-C4' energy: -31.343 flat angles C4'-P-C4' energy: -29.075 flat angles P-C4'-P energy: -22.553 tors. eta vs tors. theta energy: -45.906 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: 6, replica: 9 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -514.520596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.520596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.614581 (E_RNA) where: Base-Base interactions energy: -375.247 where: short stacking energy: -141.694 Base-Backbone interact. energy: 3.939 local terms energy: -144.306768 where: bonds (distance) C4'-P energy: -22.729 bonds (distance) P-C4' energy: -26.452 flat angles C4'-P-C4' energy: -35.048 flat angles P-C4'-P energy: -16.412 tors. eta vs tors. theta energy: -43.666 Dist. restrs. and SS energy: 1.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -524.396798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.396798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.668597 (E_RNA) where: Base-Base interactions energy: -380.383 where: short stacking energy: -140.170 Base-Backbone interact. energy: 0.366 local terms energy: -144.651248 where: bonds (distance) C4'-P energy: -24.483 bonds (distance) P-C4' energy: -27.290 flat angles C4'-P-C4' energy: -28.060 flat angles P-C4'-P energy: -24.654 tors. eta vs tors. theta energy: -40.164 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: 8, replica: 8 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -505.224145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.224145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.380963 (E_RNA) where: Base-Base interactions energy: -372.534 where: short stacking energy: -137.572 Base-Backbone interact. energy: -0.877 local terms energy: -134.385283 where: bonds (distance) C4'-P energy: -23.705 bonds (distance) P-C4' energy: -26.696 flat angles C4'-P-C4' energy: -22.798 flat angles P-C4'-P energy: -19.826 tors. eta vs tors. theta energy: -41.360 Dist. restrs. and SS energy: 1.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.415 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -460.079842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.079842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.969604 (E_RNA) where: Base-Base interactions energy: -345.884 where: short stacking energy: -130.831 Base-Backbone interact. energy: 2.042 local terms energy: -136.127745 where: bonds (distance) C4'-P energy: -19.512 bonds (distance) P-C4' energy: -27.079 flat angles C4'-P-C4' energy: -28.517 flat angles P-C4'-P energy: -20.487 tors. eta vs tors. theta energy: -40.533 Dist. restrs. and SS energy: 19.890 (S_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: -430.937412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.937412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.058541 (E_RNA) where: Base-Base interactions energy: -327.801 where: short stacking energy: -122.606 Base-Backbone interact. energy: -0.001 local terms energy: -116.256640 where: bonds (distance) C4'-P energy: -23.036 bonds (distance) P-C4' energy: -12.823 flat angles C4'-P-C4' energy: -25.552 flat angles P-C4'-P energy: -12.744 tors. eta vs tors. theta energy: -42.102 Dist. restrs. and SS energy: 13.121 (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: 10 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -593.890031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.890031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.564818 (E_RNA) where: Base-Base interactions energy: -435.176 where: short stacking energy: -170.832 Base-Backbone interact. energy: -0.005 local terms energy: -159.383570 where: bonds (distance) C4'-P energy: -29.314 bonds (distance) P-C4' energy: -30.192 flat angles C4'-P-C4' energy: -32.098 flat angles P-C4'-P energy: -19.237 tors. eta vs tors. theta energy: -48.542 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: 2, replica: 6 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -593.741034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.741034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.943937 (E_RNA) where: Base-Base interactions energy: -442.775 where: short stacking energy: -171.546 Base-Backbone interact. energy: -0.001 local terms energy: -151.168381 where: bonds (distance) C4'-P energy: -19.984 bonds (distance) P-C4' energy: -29.665 flat angles C4'-P-C4' energy: -26.219 flat angles P-C4'-P energy: -24.908 tors. eta vs tors. theta energy: -50.392 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: 39 Temperature: 1.000000 Total energy: -565.882265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.882265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.105777 (E_RNA) where: Base-Base interactions energy: -418.189 where: short stacking energy: -154.370 Base-Backbone interact. energy: -0.581 local terms energy: -147.336277 where: bonds (distance) C4'-P energy: -25.340 bonds (distance) P-C4' energy: -24.749 flat angles C4'-P-C4' energy: -30.041 flat angles P-C4'-P energy: -21.618 tors. eta vs tors. theta energy: -45.589 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: 2 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -582.669932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.669932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.075319 (E_RNA) where: Base-Base interactions energy: -430.010 where: short stacking energy: -170.121 Base-Backbone interact. energy: -0.004 local terms energy: -153.062087 where: bonds (distance) C4'-P energy: -17.656 bonds (distance) P-C4' energy: -25.452 flat angles C4'-P-C4' energy: -34.617 flat angles P-C4'-P energy: -24.721 tors. eta vs tors. theta energy: -50.616 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -545.118720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.118720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.962479 (E_RNA) where: Base-Base interactions energy: -398.702 where: short stacking energy: -149.305 Base-Backbone interact. energy: -0.550 local terms energy: -146.710229 where: bonds (distance) C4'-P energy: -25.692 bonds (distance) P-C4' energy: -22.475 flat angles C4'-P-C4' energy: -30.693 flat angles P-C4'-P energy: -25.356 tors. eta vs tors. theta energy: -42.495 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: 6, replica: 9 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -513.169038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.169038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.979528 (E_RNA) where: Base-Base interactions energy: -377.743 where: short stacking energy: -141.324 Base-Backbone interact. energy: 1.180 local terms energy: -137.416731 where: bonds (distance) C4'-P energy: -29.113 bonds (distance) P-C4' energy: -28.593 flat angles C4'-P-C4' energy: -22.908 flat angles P-C4'-P energy: -17.534 tors. eta vs tors. theta energy: -39.269 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -516.075547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.075547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.972014 (E_RNA) where: Base-Base interactions energy: -386.659 where: short stacking energy: -147.282 Base-Backbone interact. energy: 1.698 local terms energy: -132.010903 where: bonds (distance) C4'-P energy: -20.985 bonds (distance) P-C4' energy: -22.433 flat angles C4'-P-C4' energy: -26.893 flat angles P-C4'-P energy: -21.363 tors. eta vs tors. theta energy: -40.337 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -445.591182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.591182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.951057 (E_RNA) where: Base-Base interactions energy: -343.134 where: short stacking energy: -124.604 Base-Backbone interact. energy: 0.453 local terms energy: -119.270258 where: bonds (distance) C4'-P energy: -19.599 bonds (distance) P-C4' energy: -21.689 flat angles C4'-P-C4' energy: -26.139 flat angles P-C4'-P energy: -19.081 tors. eta vs tors. theta energy: -32.762 Dist. restrs. and SS energy: 16.360 (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: 8 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -476.450498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.450498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.374574 (E_RNA) where: Base-Base interactions energy: -348.207 where: short stacking energy: -122.964 Base-Backbone interact. energy: 0.757 local terms energy: -132.047543 where: bonds (distance) C4'-P energy: -27.671 bonds (distance) P-C4' energy: -25.766 flat angles C4'-P-C4' energy: -22.635 flat angles P-C4'-P energy: -18.184 tors. eta vs tors. theta energy: -37.792 Dist. restrs. and SS energy: 2.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -426.730877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.730877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.068617 (E_RNA) where: Base-Base interactions energy: -313.930 where: short stacking energy: -120.289 Base-Backbone interact. energy: -0.053 local terms energy: -124.084791 where: bonds (distance) C4'-P energy: -22.856 bonds (distance) P-C4' energy: -20.976 flat angles C4'-P-C4' energy: -28.729 flat angles P-C4'-P energy: -12.141 tors. eta vs tors. theta energy: -39.383 Dist. restrs. and SS energy: 11.338 (S_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: 40 Temperature: 0.900000 Total energy: -588.498551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.498551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.815745 (E_RNA) where: Base-Base interactions energy: -432.914 where: short stacking energy: -170.597 Base-Backbone interact. energy: -0.005 local terms energy: -155.896640 where: bonds (distance) C4'-P energy: -22.393 bonds (distance) P-C4' energy: -30.912 flat angles C4'-P-C4' energy: -32.573 flat angles P-C4'-P energy: -22.741 tors. eta vs tors. theta energy: -47.277 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -592.212524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.212524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.523849 (E_RNA) where: Base-Base interactions energy: -425.250 where: short stacking energy: -162.720 Base-Backbone interact. energy: -0.290 local terms energy: -166.984123 where: bonds (distance) C4'-P energy: -27.304 bonds (distance) P-C4' energy: -32.112 flat angles C4'-P-C4' energy: -34.757 flat angles P-C4'-P energy: -23.238 tors. eta vs tors. theta energy: -49.574 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -586.898969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.898969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.140364 (E_RNA) where: Base-Base interactions energy: -427.505 where: short stacking energy: -162.547 Base-Backbone interact. energy: -0.006 local terms energy: -159.629527 where: bonds (distance) C4'-P energy: -22.591 bonds (distance) P-C4' energy: -31.685 flat angles C4'-P-C4' energy: -30.965 flat angles P-C4'-P energy: -24.820 tors. eta vs tors. theta energy: -49.569 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -558.324390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.324390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.590800 (E_RNA) where: Base-Base interactions energy: -406.441 where: short stacking energy: -149.604 Base-Backbone interact. energy: -0.422 local terms energy: -151.727306 where: bonds (distance) C4'-P energy: -22.870 bonds (distance) P-C4' energy: -27.123 flat angles C4'-P-C4' energy: -29.386 flat angles P-C4'-P energy: -26.566 tors. eta vs tors. theta energy: -45.782 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: 9 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -529.797730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.797730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.343258 (E_RNA) where: Base-Base interactions energy: -381.680 where: short stacking energy: -136.662 Base-Backbone interact. energy: 1.459 local terms energy: -153.121999 where: bonds (distance) C4'-P energy: -27.601 bonds (distance) P-C4' energy: -24.251 flat angles C4'-P-C4' energy: -32.010 flat angles P-C4'-P energy: -26.661 tors. eta vs tors. theta energy: -42.600 Dist. restrs. and SS energy: 3.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -542.706528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.706528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.095796 (E_RNA) where: Base-Base interactions energy: -395.211 where: short stacking energy: -149.396 Base-Backbone interact. energy: -0.126 local terms energy: -147.758254 where: bonds (distance) C4'-P energy: -25.734 bonds (distance) P-C4' energy: -28.560 flat angles C4'-P-C4' energy: -28.901 flat angles P-C4'-P energy: -18.696 tors. eta vs tors. theta energy: -45.867 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: 40 Temperature: 1.200000 Total energy: -501.924552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.924552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.049888 (E_RNA) where: Base-Base interactions energy: -363.946 where: short stacking energy: -137.734 Base-Backbone interact. energy: 0.399 local terms energy: -139.502630 where: bonds (distance) C4'-P energy: -23.005 bonds (distance) P-C4' energy: -29.310 flat angles C4'-P-C4' energy: -26.677 flat angles P-C4'-P energy: -23.039 tors. eta vs tors. theta energy: -37.471 Dist. restrs. and SS energy: 1.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -453.875437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.875437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.023183 (E_RNA) where: Base-Base interactions energy: -341.562 where: short stacking energy: -126.948 Base-Backbone interact. energy: 0.793 local terms energy: -132.254503 where: bonds (distance) C4'-P energy: -23.424 bonds (distance) P-C4' energy: -17.964 flat angles C4'-P-C4' energy: -32.510 flat angles P-C4'-P energy: -19.689 tors. eta vs tors. theta energy: -38.667 Dist. restrs. and SS energy: 19.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -438.798472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.798472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.304568 (E_RNA) where: Base-Base interactions energy: -326.474 where: short stacking energy: -120.061 Base-Backbone interact. energy: -0.096 local terms energy: -128.599410 where: bonds (distance) C4'-P energy: -24.293 bonds (distance) P-C4' energy: -25.987 flat angles C4'-P-C4' energy: -26.430 flat angles P-C4'-P energy: -12.090 tors. eta vs tors. theta energy: -39.799 Dist. restrs. and SS energy: 15.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.865 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -434.781198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.781198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.033570 (E_RNA) where: Base-Base interactions energy: -315.086 where: short stacking energy: -119.056 Base-Backbone interact. energy: 1.427 local terms energy: -126.374222 where: bonds (distance) C4'-P energy: -25.887 bonds (distance) P-C4' energy: -27.428 flat angles C4'-P-C4' energy: -23.488 flat angles P-C4'-P energy: -14.235 tors. eta vs tors. theta energy: -35.336 Dist. restrs. and SS energy: 5.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -593.813743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.813743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.113816 (E_RNA) where: Base-Base interactions energy: -429.365 where: short stacking energy: -165.111 Base-Backbone interact. energy: -0.001 local terms energy: -166.265182 where: bonds (distance) C4'-P energy: -24.960 bonds (distance) P-C4' energy: -31.389 flat angles C4'-P-C4' energy: -34.511 flat angles P-C4'-P energy: -25.532 tors. eta vs tors. theta energy: -49.873 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.517 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -584.789712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.789712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.039551 (E_RNA) where: Base-Base interactions energy: -425.013 where: short stacking energy: -164.681 Base-Backbone interact. energy: -0.010 local terms energy: -160.016201 where: bonds (distance) C4'-P energy: -25.948 bonds (distance) P-C4' energy: -31.031 flat angles C4'-P-C4' energy: -29.544 flat angles P-C4'-P energy: -26.937 tors. eta vs tors. theta energy: -46.556 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: 2 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -576.426962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.426962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.703530 (E_RNA) where: Base-Base interactions energy: -426.149 where: short stacking energy: -165.808 Base-Backbone interact. energy: -0.001 local terms energy: -150.553945 where: bonds (distance) C4'-P energy: -18.227 bonds (distance) P-C4' energy: -24.026 flat angles C4'-P-C4' energy: -32.991 flat angles P-C4'-P energy: -25.261 tors. eta vs tors. theta energy: -50.049 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: 9 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -532.301075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.301075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.803963 (E_RNA) where: Base-Base interactions energy: -389.344 where: short stacking energy: -147.510 Base-Backbone interact. energy: 1.131 local terms energy: -144.591084 where: bonds (distance) C4'-P energy: -27.206 bonds (distance) P-C4' energy: -21.640 flat angles C4'-P-C4' energy: -32.566 flat angles P-C4'-P energy: -26.249 tors. eta vs tors. theta energy: -36.930 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -544.202689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.202689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.838498 (E_RNA) where: Base-Base interactions energy: -400.986 where: short stacking energy: -149.584 Base-Backbone interact. energy: -0.274 local terms energy: -143.577666 where: bonds (distance) C4'-P energy: -22.725 bonds (distance) P-C4' energy: -25.689 flat angles C4'-P-C4' energy: -24.530 flat angles P-C4'-P energy: -23.629 tors. eta vs tors. theta energy: -47.005 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -545.520438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.520438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.108591 (E_RNA) where: Base-Base interactions energy: -400.289 where: short stacking energy: -150.411 Base-Backbone interact. energy: -0.106 local terms energy: -145.713686 where: bonds (distance) C4'-P energy: -26.082 bonds (distance) P-C4' energy: -28.533 flat angles C4'-P-C4' energy: -29.963 flat angles P-C4'-P energy: -14.317 tors. eta vs tors. theta energy: -46.818 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -500.885338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.885338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.643305 (E_RNA) where: Base-Base interactions energy: -371.998 where: short stacking energy: -133.617 Base-Backbone interact. energy: 0.101 local terms energy: -131.746870 where: bonds (distance) C4'-P energy: -26.890 bonds (distance) P-C4' energy: -18.356 flat angles C4'-P-C4' energy: -29.986 flat angles P-C4'-P energy: -17.908 tors. eta vs tors. theta energy: -38.606 Dist. restrs. and SS energy: 2.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -438.495171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.495171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.476995 (E_RNA) where: Base-Base interactions energy: -334.512 where: short stacking energy: -133.215 Base-Backbone interact. energy: 0.182 local terms energy: -126.146689 where: bonds (distance) C4'-P energy: -22.107 bonds (distance) P-C4' energy: -20.724 flat angles C4'-P-C4' energy: -27.619 flat angles P-C4'-P energy: -18.754 tors. eta vs tors. theta energy: -36.943 Dist. restrs. and SS energy: 21.982 (S_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: 41 Temperature: 1.300000 Total energy: -418.592002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.592002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.384189 (E_RNA) where: Base-Base interactions energy: -313.364 where: short stacking energy: -116.664 Base-Backbone interact. energy: -0.406 local terms energy: -121.952758 where: bonds (distance) C4'-P energy: -19.004 bonds (distance) P-C4' energy: -18.060 flat angles C4'-P-C4' energy: -30.567 flat angles P-C4'-P energy: -17.381 tors. eta vs tors. theta energy: -36.940 Dist. restrs. and SS energy: 15.792 (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: 8 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -455.645251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.645251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.333125 (E_RNA) where: Base-Base interactions energy: -349.231 where: short stacking energy: -136.032 Base-Backbone interact. energy: 0.106 local terms energy: -112.769044 where: bonds (distance) C4'-P energy: -15.984 bonds (distance) P-C4' energy: -24.562 flat angles C4'-P-C4' energy: -10.566 flat angles P-C4'-P energy: -22.984 tors. eta vs tors. theta energy: -38.673 Dist. restrs. and SS energy: 5.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.561 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -603.430648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.430648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.671402 (E_RNA) where: Base-Base interactions energy: -433.645 where: short stacking energy: -163.181 Base-Backbone interact. energy: -0.244 local terms energy: -170.667925 where: bonds (distance) C4'-P energy: -26.790 bonds (distance) P-C4' energy: -30.300 flat angles C4'-P-C4' energy: -36.038 flat angles P-C4'-P energy: -26.365 tors. eta vs tors. theta energy: -51.175 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.886 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -588.801710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.801710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.014330 (E_RNA) where: Base-Base interactions energy: -430.635 where: short stacking energy: -168.829 Base-Backbone interact. energy: -0.000 local terms energy: -158.378459 where: bonds (distance) C4'-P energy: -24.974 bonds (distance) P-C4' energy: -31.557 flat angles C4'-P-C4' energy: -27.976 flat angles P-C4'-P energy: -24.203 tors. eta vs tors. theta energy: -49.669 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -587.183017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.183017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.618928 (E_RNA) where: Base-Base interactions energy: -431.463 where: short stacking energy: -162.559 Base-Backbone interact. energy: -0.000 local terms energy: -156.155104 where: bonds (distance) C4'-P energy: -21.482 bonds (distance) P-C4' energy: -25.368 flat angles C4'-P-C4' energy: -30.640 flat angles P-C4'-P energy: -28.859 tors. eta vs tors. theta energy: -49.807 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: 9 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -530.417545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.417545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.320908 (E_RNA) where: Base-Base interactions energy: -381.170 where: short stacking energy: -141.474 Base-Backbone interact. energy: -0.350 local terms energy: -149.801567 where: bonds (distance) C4'-P energy: -25.774 bonds (distance) P-C4' energy: -26.544 flat angles C4'-P-C4' energy: -33.397 flat angles P-C4'-P energy: -22.304 tors. eta vs tors. theta energy: -41.782 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -550.867984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.867984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.037565 (E_RNA) where: Base-Base interactions energy: -411.897 where: short stacking energy: -148.551 Base-Backbone interact. energy: -0.388 local terms energy: -139.681757 where: bonds (distance) C4'-P energy: -22.007 bonds (distance) P-C4' energy: -19.091 flat angles C4'-P-C4' energy: -30.750 flat angles P-C4'-P energy: -22.144 tors. eta vs tors. theta energy: -45.690 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.929 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -547.017327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.017327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.537291 (E_RNA) where: Base-Base interactions energy: -399.876 where: short stacking energy: -152.670 Base-Backbone interact. energy: 0.383 local terms energy: -148.043842 where: bonds (distance) C4'-P energy: -29.969 bonds (distance) P-C4' energy: -21.477 flat angles C4'-P-C4' energy: -27.627 flat angles P-C4'-P energy: -25.148 tors. eta vs tors. theta energy: -43.823 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: 3 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -458.666483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.666483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.653707 (E_RNA) where: Base-Base interactions energy: -343.247 where: short stacking energy: -141.446 Base-Backbone interact. energy: -0.141 local terms energy: -136.265682 where: bonds (distance) C4'-P energy: -27.509 bonds (distance) P-C4' energy: -29.553 flat angles C4'-P-C4' energy: -25.683 flat angles P-C4'-P energy: -16.877 tors. eta vs tors. theta energy: -36.644 Dist. restrs. and SS energy: 20.987 (S_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: 42 Temperature: 1.250000 Total energy: -481.234128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.234128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.715648 (E_RNA) where: Base-Base interactions energy: -352.688 where: short stacking energy: -130.370 Base-Backbone interact. energy: -0.045 local terms energy: -128.982176 where: bonds (distance) C4'-P energy: -23.706 bonds (distance) P-C4' energy: -26.686 flat angles C4'-P-C4' energy: -27.374 flat angles P-C4'-P energy: -13.131 tors. eta vs tors. theta energy: -38.084 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: 9, replica: 8 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -468.108194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.108194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.046570 (E_RNA) where: Base-Base interactions energy: -331.192 where: short stacking energy: -121.539 Base-Backbone interact. energy: -1.266 local terms energy: -138.832808 where: bonds (distance) C4'-P energy: -27.516 bonds (distance) P-C4' energy: -28.985 flat angles C4'-P-C4' energy: -25.851 flat angles P-C4'-P energy: -18.612 tors. eta vs tors. theta energy: -37.870 Dist. restrs. and SS energy: 2.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -432.527137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.527137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.425038 (E_RNA) where: Base-Base interactions energy: -335.013 where: short stacking energy: -130.831 Base-Backbone interact. energy: -0.692 local terms energy: -118.849159 where: bonds (distance) C4'-P energy: -24.643 bonds (distance) P-C4' energy: -13.013 flat angles C4'-P-C4' energy: -30.617 flat angles P-C4'-P energy: -14.818 tors. eta vs tors. theta energy: -35.759 Dist. restrs. and SS energy: 18.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.129 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -597.716190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.716190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.144566 (E_RNA) where: Base-Base interactions energy: -438.198 where: short stacking energy: -166.768 Base-Backbone interact. energy: -0.002 local terms energy: -159.944449 where: bonds (distance) C4'-P energy: -24.437 bonds (distance) P-C4' energy: -30.467 flat angles C4'-P-C4' energy: -32.980 flat angles P-C4'-P energy: -22.005 tors. eta vs tors. theta energy: -50.056 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: 10 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -592.834626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.834626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.008361 (E_RNA) where: Base-Base interactions energy: -425.227 where: short stacking energy: -162.033 Base-Backbone interact. energy: -0.300 local terms energy: -167.481087 where: bonds (distance) C4'-P energy: -27.672 bonds (distance) P-C4' energy: -29.668 flat angles C4'-P-C4' energy: -35.264 flat angles P-C4'-P energy: -25.064 tors. eta vs tors. theta energy: -49.814 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -574.147126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.147126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.252281 (E_RNA) where: Base-Base interactions energy: -423.887 where: short stacking energy: -160.508 Base-Backbone interact. energy: -0.001 local terms energy: -151.562659 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -22.841 flat angles C4'-P-C4' energy: -31.053 flat angles P-C4'-P energy: -24.068 tors. eta vs tors. theta energy: -48.918 Dist. restrs. and SS energy: 0.105 (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: 9 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -523.811417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.811417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.961340 (E_RNA) where: Base-Base interactions energy: -383.040 where: short stacking energy: -136.405 Base-Backbone interact. energy: -0.439 local terms energy: -140.482074 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -27.160 flat angles C4'-P-C4' energy: -28.441 flat angles P-C4'-P energy: -21.578 tors. eta vs tors. theta energy: -38.985 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -553.073076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.073076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.729073 (E_RNA) where: Base-Base interactions energy: -397.924 where: short stacking energy: -148.455 Base-Backbone interact. energy: -0.616 local terms energy: -155.512452 where: bonds (distance) C4'-P energy: -30.216 bonds (distance) P-C4' energy: -29.935 flat angles C4'-P-C4' energy: -32.163 flat angles P-C4'-P energy: -18.566 tors. eta vs tors. theta energy: -44.633 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.322 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -547.699341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.699341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.939376 (E_RNA) where: Base-Base interactions energy: -397.659 where: short stacking energy: -150.609 Base-Backbone interact. energy: -0.360 local terms energy: -149.919865 where: bonds (distance) C4'-P energy: -26.655 bonds (distance) P-C4' energy: -24.689 flat angles C4'-P-C4' energy: -33.925 flat angles P-C4'-P energy: -21.657 tors. eta vs tors. theta energy: -42.994 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: 3 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -467.719238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.719238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.505229 (E_RNA) where: Base-Base interactions energy: -357.815 where: short stacking energy: -140.795 Base-Backbone interact. energy: 0.263 local terms energy: -130.952841 where: bonds (distance) C4'-P energy: -22.725 bonds (distance) P-C4' energy: -25.177 flat angles C4'-P-C4' energy: -31.000 flat angles P-C4'-P energy: -15.263 tors. eta vs tors. theta energy: -36.788 Dist. restrs. and SS energy: 20.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -491.528031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.528031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.648302 (E_RNA) where: Base-Base interactions energy: -363.286 where: short stacking energy: -132.821 Base-Backbone interact. energy: -0.787 local terms energy: -130.575964 where: bonds (distance) C4'-P energy: -20.771 bonds (distance) P-C4' energy: -26.053 flat angles C4'-P-C4' energy: -22.193 flat angles P-C4'-P energy: -24.309 tors. eta vs tors. theta energy: -37.251 Dist. restrs. and SS energy: 3.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -463.655668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.655668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.742047 (E_RNA) where: Base-Base interactions energy: -347.368 where: short stacking energy: -130.122 Base-Backbone interact. energy: -0.005 local terms energy: -118.368688 where: bonds (distance) C4'-P energy: -13.600 bonds (distance) P-C4' energy: -20.318 flat angles C4'-P-C4' energy: -24.531 flat angles P-C4'-P energy: -22.294 tors. eta vs tors. theta energy: -37.626 Dist. restrs. and SS energy: 2.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -432.153303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.153303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.957258 (E_RNA) where: Base-Base interactions energy: -320.171 where: short stacking energy: -118.412 Base-Backbone interact. energy: -0.036 local terms energy: -123.115813 where: bonds (distance) C4'-P energy: -19.434 bonds (distance) P-C4' energy: -26.246 flat angles C4'-P-C4' energy: -25.319 flat angles P-C4'-P energy: -14.025 tors. eta vs tors. theta energy: -38.093 Dist. restrs. and SS energy: 10.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.366 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -598.380203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.380203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.482323 (E_RNA) where: Base-Base interactions energy: -438.090 where: short stacking energy: -165.958 Base-Backbone interact. energy: -0.239 local terms energy: -160.153870 where: bonds (distance) C4'-P energy: -26.992 bonds (distance) P-C4' energy: -31.978 flat angles C4'-P-C4' energy: -27.799 flat angles P-C4'-P energy: -21.920 tors. eta vs tors. theta energy: -51.466 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: 10 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -583.873025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.873025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.188583 (E_RNA) where: Base-Base interactions energy: -427.895 where: short stacking energy: -165.487 Base-Backbone interact. energy: -0.150 local terms energy: -156.144280 where: bonds (distance) C4'-P energy: -23.561 bonds (distance) P-C4' energy: -31.446 flat angles C4'-P-C4' energy: -27.372 flat angles P-C4'-P energy: -24.588 tors. eta vs tors. theta energy: -49.178 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -571.804245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.804245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.850752 (E_RNA) where: Base-Base interactions energy: -416.985 where: short stacking energy: -151.905 Base-Backbone interact. energy: -0.042 local terms energy: -154.824635 where: bonds (distance) C4'-P energy: -27.992 bonds (distance) P-C4' energy: -28.481 flat angles C4'-P-C4' energy: -28.401 flat angles P-C4'-P energy: -23.669 tors. eta vs tors. theta energy: -46.281 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -536.667689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.667689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.917066 (E_RNA) where: Base-Base interactions energy: -389.365 where: short stacking energy: -145.181 Base-Backbone interact. energy: -0.284 local terms energy: -147.268134 where: bonds (distance) C4'-P energy: -27.696 bonds (distance) P-C4' energy: -21.532 flat angles C4'-P-C4' energy: -32.178 flat angles P-C4'-P energy: -24.456 tors. eta vs tors. theta energy: -41.406 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: 1 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -549.754912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.754912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.083617 (E_RNA) where: Base-Base interactions energy: -409.968 where: short stacking energy: -151.535 Base-Backbone interact. energy: 1.699 local terms energy: -142.097215 where: bonds (distance) C4'-P energy: -21.660 bonds (distance) P-C4' energy: -27.433 flat angles C4'-P-C4' energy: -30.879 flat angles P-C4'-P energy: -15.299 tors. eta vs tors. theta energy: -46.826 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.283 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -541.920258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.920258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.255494 (E_RNA) where: Base-Base interactions energy: -396.502 where: short stacking energy: -149.084 Base-Backbone interact. energy: -0.725 local terms energy: -145.028226 where: bonds (distance) C4'-P energy: -25.516 bonds (distance) P-C4' energy: -29.755 flat angles C4'-P-C4' energy: -29.152 flat angles P-C4'-P energy: -15.328 tors. eta vs tors. theta energy: -45.277 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -498.277537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.277537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.342347 (E_RNA) where: Base-Base interactions energy: -371.154 where: short stacking energy: -134.923 Base-Backbone interact. energy: -1.066 local terms energy: -130.149516 where: bonds (distance) C4'-P energy: -24.955 bonds (distance) P-C4' energy: -17.329 flat angles C4'-P-C4' energy: -24.896 flat angles P-C4'-P energy: -22.607 tors. eta vs tors. theta energy: -40.363 Dist. restrs. and SS energy: 4.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -445.729033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.729033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.059358 (E_RNA) where: Base-Base interactions energy: -328.971 where: short stacking energy: -122.745 Base-Backbone interact. energy: 2.162 local terms energy: -136.250189 where: bonds (distance) C4'-P energy: -16.668 bonds (distance) P-C4' energy: -29.325 flat angles C4'-P-C4' energy: -28.357 flat angles P-C4'-P energy: -27.129 tors. eta vs tors. theta energy: -34.771 Dist. restrs. and SS energy: 17.330 (S_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: 44 Temperature: 1.300000 Total energy: -430.817003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.817003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.419880 (E_RNA) where: Base-Base interactions energy: -322.351 where: short stacking energy: -118.048 Base-Backbone interact. energy: -0.909 local terms energy: -122.108167 where: bonds (distance) C4'-P energy: -25.219 bonds (distance) P-C4' energy: -22.630 flat angles C4'-P-C4' energy: -23.179 flat angles P-C4'-P energy: -13.401 tors. eta vs tors. theta energy: -37.679 Dist. restrs. and SS energy: 13.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.948 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -460.843931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.843931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.936525 (E_RNA) where: Base-Base interactions energy: -352.735 where: short stacking energy: -129.856 Base-Backbone interact. energy: -0.109 local terms energy: -110.092460 where: bonds (distance) C4'-P energy: -19.928 bonds (distance) P-C4' energy: -21.053 flat angles C4'-P-C4' energy: -19.852 flat angles P-C4'-P energy: -13.229 tors. eta vs tors. theta energy: -36.030 Dist. restrs. and SS energy: 2.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -608.219847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.219847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.437302 (E_RNA) where: Base-Base interactions energy: -443.940 where: short stacking energy: -168.974 Base-Backbone interact. energy: -0.001 local terms energy: -165.299517 where: bonds (distance) C4'-P energy: -27.373 bonds (distance) P-C4' energy: -29.051 flat angles C4'-P-C4' energy: -32.328 flat angles P-C4'-P energy: -23.893 tors. eta vs tors. theta energy: -52.654 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.804 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -596.794445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.794445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.910194 (E_RNA) where: Base-Base interactions energy: -431.535 where: short stacking energy: -164.503 Base-Backbone interact. energy: -0.001 local terms energy: -165.373664 where: bonds (distance) C4'-P energy: -29.814 bonds (distance) P-C4' energy: -30.628 flat angles C4'-P-C4' energy: -32.242 flat angles P-C4'-P energy: -23.241 tors. eta vs tors. theta energy: -49.448 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: 10 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -573.105843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.105843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.572251 (E_RNA) where: Base-Base interactions energy: -420.070 where: short stacking energy: -160.985 Base-Backbone interact. energy: -0.002 local terms energy: -153.499893 where: bonds (distance) C4'-P energy: -25.924 bonds (distance) P-C4' energy: -22.211 flat angles C4'-P-C4' energy: -31.865 flat angles P-C4'-P energy: -23.357 tors. eta vs tors. theta energy: -50.143 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -546.651214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.651214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.059647 (E_RNA) where: Base-Base interactions energy: -397.054 where: short stacking energy: -152.334 Base-Backbone interact. energy: -0.340 local terms energy: -151.435630 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -25.968 flat angles C4'-P-C4' energy: -28.312 flat angles P-C4'-P energy: -27.102 tors. eta vs tors. theta energy: -43.141 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.770 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -546.142669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.142669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.597061 (E_RNA) where: Base-Base interactions energy: -395.031 where: short stacking energy: -145.742 Base-Backbone interact. energy: -0.345 local terms energy: -151.221077 where: bonds (distance) C4'-P energy: -24.100 bonds (distance) P-C4' energy: -26.874 flat angles C4'-P-C4' energy: -34.873 flat angles P-C4'-P energy: -25.767 tors. eta vs tors. theta energy: -39.608 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -542.079366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.079366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.232915 (E_RNA) where: Base-Base interactions energy: -401.134 where: short stacking energy: -143.210 Base-Backbone interact. energy: -0.700 local terms energy: -140.399115 where: bonds (distance) C4'-P energy: -19.789 bonds (distance) P-C4' energy: -23.149 flat angles C4'-P-C4' energy: -27.878 flat angles P-C4'-P energy: -24.427 tors. eta vs tors. theta energy: -45.156 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: 8 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -489.460320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.460320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.760173 (E_RNA) where: Base-Base interactions energy: -360.230 where: short stacking energy: -135.793 Base-Backbone interact. energy: 0.460 local terms energy: -131.887473 where: bonds (distance) C4'-P energy: -23.305 bonds (distance) P-C4' energy: -23.496 flat angles C4'-P-C4' energy: -28.727 flat angles P-C4'-P energy: -16.404 tors. eta vs tors. theta energy: -39.956 Dist. restrs. and SS energy: 1.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.898 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -450.006217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.006217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.505216 (E_RNA) where: Base-Base interactions energy: -333.305 where: short stacking energy: -129.454 Base-Backbone interact. energy: 1.340 local terms energy: -132.278082 where: bonds (distance) C4'-P energy: -23.863 bonds (distance) P-C4' energy: -29.018 flat angles C4'-P-C4' energy: -27.251 flat angles P-C4'-P energy: -13.575 tors. eta vs tors. theta energy: -38.571 Dist. restrs. and SS energy: 13.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.738 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -450.206967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.206967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.460275 (E_RNA) where: Base-Base interactions energy: -354.265 where: short stacking energy: -136.543 Base-Backbone interact. energy: 0.655 local terms energy: -120.850644 where: bonds (distance) C4'-P energy: -21.407 bonds (distance) P-C4' energy: -22.735 flat angles C4'-P-C4' energy: -24.989 flat angles P-C4'-P energy: -13.763 tors. eta vs tors. theta energy: -37.957 Dist. restrs. and SS energy: 24.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -399.070578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.070578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.644666 (E_RNA) where: Base-Base interactions energy: -299.269 where: short stacking energy: -100.766 Base-Backbone interact. energy: -0.193 local terms energy: -105.182380 where: bonds (distance) C4'-P energy: -19.679 bonds (distance) P-C4' energy: -24.219 flat angles C4'-P-C4' energy: -25.094 flat angles P-C4'-P energy: -8.506 tors. eta vs tors. theta energy: -27.686 Dist. restrs. and SS energy: 5.574 (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: 2 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -603.204642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.204642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.309516 (E_RNA) where: Base-Base interactions energy: -429.547 where: short stacking energy: -169.134 Base-Backbone interact. energy: -0.001 local terms energy: -174.193912 where: bonds (distance) C4'-P energy: -30.063 bonds (distance) P-C4' energy: -30.585 flat angles C4'-P-C4' energy: -35.634 flat angles P-C4'-P energy: -25.019 tors. eta vs tors. theta energy: -52.893 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.433 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -594.844474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.844474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.128810 (E_RNA) where: Base-Base interactions energy: -421.340 where: short stacking energy: -162.240 Base-Backbone interact. energy: -0.000 local terms energy: -173.788636 where: bonds (distance) C4'-P energy: -31.031 bonds (distance) P-C4' energy: -31.646 flat angles C4'-P-C4' energy: -31.894 flat angles P-C4'-P energy: -27.945 tors. eta vs tors. theta energy: -51.273 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -556.637785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.637785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.149518 (E_RNA) where: Base-Base interactions energy: -412.513 where: short stacking energy: -151.586 Base-Backbone interact. energy: -0.210 local terms energy: -147.883377 where: bonds (distance) C4'-P energy: -23.480 bonds (distance) P-C4' energy: -26.408 flat angles C4'-P-C4' energy: -29.197 flat angles P-C4'-P energy: -25.032 tors. eta vs tors. theta energy: -43.766 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.457 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -580.205268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.205268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.386514 (E_RNA) where: Base-Base interactions energy: -425.999 where: short stacking energy: -160.255 Base-Backbone interact. energy: -0.001 local terms energy: -154.386948 where: bonds (distance) C4'-P energy: -26.886 bonds (distance) P-C4' energy: -28.607 flat angles C4'-P-C4' energy: -30.850 flat angles P-C4'-P energy: -20.178 tors. eta vs tors. theta energy: -47.865 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: 4 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -553.603169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.603169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.867566 (E_RNA) where: Base-Base interactions energy: -410.633 where: short stacking energy: -157.227 Base-Backbone interact. energy: -0.373 local terms energy: -142.860884 where: bonds (distance) C4'-P energy: -25.336 bonds (distance) P-C4' energy: -27.111 flat angles C4'-P-C4' energy: -25.771 flat angles P-C4'-P energy: -19.444 tors. eta vs tors. theta energy: -45.198 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: 9 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -514.357665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.357665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.849173 (E_RNA) where: Base-Base interactions energy: -387.936 where: short stacking energy: -143.959 Base-Backbone interact. energy: 1.128 local terms energy: -128.041075 where: bonds (distance) C4'-P energy: -15.470 bonds (distance) P-C4' energy: -27.459 flat angles C4'-P-C4' energy: -26.115 flat angles P-C4'-P energy: -21.422 tors. eta vs tors. theta energy: -37.576 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -482.615866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.615866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.605163 (E_RNA) where: Base-Base interactions energy: -354.256 where: short stacking energy: -130.583 Base-Backbone interact. energy: -0.855 local terms energy: -134.493450 where: bonds (distance) C4'-P energy: -27.881 bonds (distance) P-C4' energy: -28.483 flat angles C4'-P-C4' energy: -22.893 flat angles P-C4'-P energy: -16.200 tors. eta vs tors. theta energy: -39.036 Dist. restrs. and SS energy: 6.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -439.952798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.952798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.457316 (E_RNA) where: Base-Base interactions energy: -327.837 where: short stacking energy: -130.976 Base-Backbone interact. energy: 0.322 local terms energy: -127.461688 where: bonds (distance) C4'-P energy: -23.573 bonds (distance) P-C4' energy: -25.628 flat angles C4'-P-C4' energy: -26.521 flat angles P-C4'-P energy: -15.707 tors. eta vs tors. theta energy: -36.033 Dist. restrs. and SS energy: 13.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.519 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -450.597008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.597008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.689921 (E_RNA) where: Base-Base interactions energy: -342.092 where: short stacking energy: -134.915 Base-Backbone interact. energy: 0.463 local terms energy: -128.061201 where: bonds (distance) C4'-P energy: -15.240 bonds (distance) P-C4' energy: -23.402 flat angles C4'-P-C4' energy: -31.473 flat angles P-C4'-P energy: -20.710 tors. eta vs tors. theta energy: -37.237 Dist. restrs. and SS energy: 19.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -423.852526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.852526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.618256 (E_RNA) where: Base-Base interactions energy: -322.833 where: short stacking energy: -123.604 Base-Backbone interact. energy: -1.042 local terms energy: -104.743525 where: bonds (distance) C4'-P energy: -19.823 bonds (distance) P-C4' energy: -17.267 flat angles C4'-P-C4' energy: -22.407 flat angles P-C4'-P energy: -15.813 tors. eta vs tors. theta energy: -29.434 Dist. restrs. and SS energy: 4.766 (S_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: 47 Temperature: 0.900000 Total energy: -605.200073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.200073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.566560 (E_RNA) where: Base-Base interactions energy: -433.311 where: short stacking energy: -166.792 Base-Backbone interact. energy: -0.001 local terms energy: -172.255209 where: bonds (distance) C4'-P energy: -26.524 bonds (distance) P-C4' energy: -32.061 flat angles C4'-P-C4' energy: -33.682 flat angles P-C4'-P energy: -26.484 tors. eta vs tors. theta energy: -53.503 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -595.169378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.169378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.696287 (E_RNA) where: Base-Base interactions energy: -428.765 where: short stacking energy: -165.404 Base-Backbone interact. energy: -0.280 local terms energy: -166.651729 where: bonds (distance) C4'-P energy: -25.369 bonds (distance) P-C4' energy: -33.522 flat angles C4'-P-C4' energy: -29.939 flat angles P-C4'-P energy: -26.627 tors. eta vs tors. theta energy: -51.194 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -557.351589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.351589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.660733 (E_RNA) where: Base-Base interactions energy: -414.977 where: short stacking energy: -157.494 Base-Backbone interact. energy: 0.335 local terms energy: -143.018378 where: bonds (distance) C4'-P energy: -27.182 bonds (distance) P-C4' energy: -23.091 flat angles C4'-P-C4' energy: -30.954 flat angles P-C4'-P energy: -18.895 tors. eta vs tors. theta energy: -42.897 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: 47 Temperature: 1.050000 Total energy: -554.230096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.230096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.518741 (E_RNA) where: Base-Base interactions energy: -409.080 where: short stacking energy: -157.694 Base-Backbone interact. energy: -0.323 local terms energy: -145.116406 where: bonds (distance) C4'-P energy: -27.285 bonds (distance) P-C4' energy: -21.983 flat angles C4'-P-C4' energy: -30.545 flat angles P-C4'-P energy: -22.282 tors. eta vs tors. theta energy: -43.021 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: 10 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -572.562932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.562932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.937934 (E_RNA) where: Base-Base interactions energy: -425.761 where: short stacking energy: -163.032 Base-Backbone interact. energy: -0.000 local terms energy: -147.176878 where: bonds (distance) C4'-P energy: -20.631 bonds (distance) P-C4' energy: -21.384 flat angles C4'-P-C4' energy: -30.441 flat angles P-C4'-P energy: -24.189 tors. eta vs tors. theta energy: -50.532 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: 6, replica: 9 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -507.865303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.865303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.967360 (E_RNA) where: Base-Base interactions energy: -382.514 where: short stacking energy: -137.926 Base-Backbone interact. energy: 0.040 local terms energy: -125.493894 where: bonds (distance) C4'-P energy: -17.405 bonds (distance) P-C4' energy: -27.937 flat angles C4'-P-C4' energy: -21.974 flat angles P-C4'-P energy: -20.251 tors. eta vs tors. theta energy: -37.928 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -501.408835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.408835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.182407 (E_RNA) where: Base-Base interactions energy: -383.018 where: short stacking energy: -150.873 Base-Backbone interact. energy: -1.031 local terms energy: -122.133565 where: bonds (distance) C4'-P energy: -15.135 bonds (distance) P-C4' energy: -22.007 flat angles C4'-P-C4' energy: -24.147 flat angles P-C4'-P energy: -21.595 tors. eta vs tors. theta energy: -39.250 Dist. restrs. and SS energy: 4.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -461.375506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.375506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.996174 (E_RNA) where: Base-Base interactions energy: -360.639 where: short stacking energy: -137.966 Base-Backbone interact. energy: -0.963 local terms energy: -117.394305 where: bonds (distance) C4'-P energy: -15.217 bonds (distance) P-C4' energy: -19.486 flat angles C4'-P-C4' energy: -24.978 flat angles P-C4'-P energy: -21.090 tors. eta vs tors. theta energy: -36.622 Dist. restrs. and SS energy: 17.621 (S_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: 47 Temperature: 1.300000 Total energy: -444.855565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.855565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.574724 (E_RNA) where: Base-Base interactions energy: -327.615 where: short stacking energy: -120.045 Base-Backbone interact. energy: -0.397 local terms energy: -131.298149 where: bonds (distance) C4'-P energy: -25.353 bonds (distance) P-C4' energy: -22.147 flat angles C4'-P-C4' energy: -28.568 flat angles P-C4'-P energy: -17.080 tors. eta vs tors. theta energy: -38.151 Dist. restrs. and SS energy: 13.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.736 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -438.510584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.510584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.229688 (E_RNA) where: Base-Base interactions energy: -328.904 where: short stacking energy: -110.467 Base-Backbone interact. energy: -0.683 local terms energy: -113.642223 where: bonds (distance) C4'-P energy: -18.936 bonds (distance) P-C4' energy: -20.004 flat angles C4'-P-C4' energy: -21.970 flat angles P-C4'-P energy: -17.005 tors. eta vs tors. theta energy: -35.727 Dist. restrs. and SS energy: 4.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -602.941085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.941085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.979793 (E_RNA) where: Base-Base interactions energy: -439.967 where: short stacking energy: -170.868 Base-Backbone interact. energy: -0.043 local terms energy: -162.970143 where: bonds (distance) C4'-P energy: -29.855 bonds (distance) P-C4' energy: -24.567 flat angles C4'-P-C4' energy: -28.934 flat angles P-C4'-P energy: -26.194 tors. eta vs tors. theta energy: -53.421 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -595.372287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.372287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.635648 (E_RNA) where: Base-Base interactions energy: -438.827 where: short stacking energy: -168.482 Base-Backbone interact. energy: -0.002 local terms energy: -156.807409 where: bonds (distance) C4'-P energy: -23.546 bonds (distance) P-C4' energy: -20.162 flat angles C4'-P-C4' energy: -34.860 flat angles P-C4'-P energy: -26.605 tors. eta vs tors. theta energy: -51.634 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: 48 Temperature: 1.000000 Total energy: -561.287414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.287414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.325789 (E_RNA) where: Base-Base interactions energy: -416.713 where: short stacking energy: -158.028 Base-Backbone interact. energy: -0.377 local terms energy: -144.236184 where: bonds (distance) C4'-P energy: -28.039 bonds (distance) P-C4' energy: -16.741 flat angles C4'-P-C4' energy: -28.364 flat angles P-C4'-P energy: -25.027 tors. eta vs tors. theta energy: -46.066 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -550.955015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.955015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.113961 (E_RNA) where: Base-Base interactions energy: -404.544 where: short stacking energy: -151.254 Base-Backbone interact. energy: -0.304 local terms energy: -146.265758 where: bonds (distance) C4'-P energy: -26.512 bonds (distance) P-C4' energy: -26.736 flat angles C4'-P-C4' energy: -24.693 flat angles P-C4'-P energy: -23.700 tors. eta vs tors. theta energy: -44.624 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -564.470178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.470178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.735370 (E_RNA) where: Base-Base interactions energy: -416.192 where: short stacking energy: -157.272 Base-Backbone interact. energy: -0.043 local terms energy: -148.500337 where: bonds (distance) C4'-P energy: -23.630 bonds (distance) P-C4' energy: -25.096 flat angles C4'-P-C4' energy: -25.332 flat angles P-C4'-P energy: -26.144 tors. eta vs tors. theta energy: -48.299 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: 9 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -512.523354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.523354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.548663 (E_RNA) where: Base-Base interactions energy: -379.951 where: short stacking energy: -142.504 Base-Backbone interact. energy: -0.779 local terms energy: -132.818403 where: bonds (distance) C4'-P energy: -22.814 bonds (distance) P-C4' energy: -18.485 flat angles C4'-P-C4' energy: -27.338 flat angles P-C4'-P energy: -23.390 tors. eta vs tors. theta energy: -40.792 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: 7, replica: 8 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -507.876324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.876324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.762666 (E_RNA) where: Base-Base interactions energy: -372.125 where: short stacking energy: -137.675 Base-Backbone interact. energy: 1.912 local terms energy: -141.549283 where: bonds (distance) C4'-P energy: -30.487 bonds (distance) P-C4' energy: -28.903 flat angles C4'-P-C4' energy: -29.308 flat angles P-C4'-P energy: -14.645 tors. eta vs tors. theta energy: -38.207 Dist. restrs. and SS energy: 3.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -441.931343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.931343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.689010 (E_RNA) where: Base-Base interactions energy: -330.816 where: short stacking energy: -126.467 Base-Backbone interact. energy: 0.262 local terms energy: -130.134676 where: bonds (distance) C4'-P energy: -25.326 bonds (distance) P-C4' energy: -28.200 flat angles C4'-P-C4' energy: -24.241 flat angles P-C4'-P energy: -15.889 tors. eta vs tors. theta energy: -36.479 Dist. restrs. and SS energy: 18.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -493.220654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.220654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.210976 (E_RNA) where: Base-Base interactions energy: -374.457 where: short stacking energy: -138.874 Base-Backbone interact. energy: 0.894 local terms energy: -120.648277 where: bonds (distance) C4'-P energy: -13.381 bonds (distance) P-C4' energy: -22.680 flat angles C4'-P-C4' energy: -26.308 flat angles P-C4'-P energy: -22.412 tors. eta vs tors. theta energy: -35.867 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: 10, replica: 5 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -443.388170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.388170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.571420 (E_RNA) where: Base-Base interactions energy: -331.904 where: short stacking energy: -125.443 Base-Backbone interact. energy: -0.376 local terms energy: -120.907601 where: bonds (distance) C4'-P energy: -21.640 bonds (distance) P-C4' energy: -18.095 flat angles C4'-P-C4' energy: -29.559 flat angles P-C4'-P energy: -12.362 tors. eta vs tors. theta energy: -39.252 Dist. restrs. and SS energy: 9.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.616 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -588.362774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.362774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.484140 (E_RNA) where: Base-Base interactions energy: -433.281 where: short stacking energy: -168.614 Base-Backbone interact. energy: -0.001 local terms energy: -155.202205 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -22.613 flat angles C4'-P-C4' energy: -32.247 flat angles P-C4'-P energy: -23.402 tors. eta vs tors. theta energy: -51.570 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: 4 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -562.430081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.430081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.732676 (E_RNA) where: Base-Base interactions energy: -414.653 where: short stacking energy: -154.304 Base-Backbone interact. energy: -0.307 local terms energy: -147.772835 where: bonds (distance) C4'-P energy: -17.782 bonds (distance) P-C4' energy: -30.571 flat angles C4'-P-C4' energy: -29.034 flat angles P-C4'-P energy: -24.960 tors. eta vs tors. theta energy: -45.426 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: 2 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -599.454404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.454404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.880275 (E_RNA) where: Base-Base interactions energy: -437.944 where: short stacking energy: -167.557 Base-Backbone interact. energy: -0.001 local terms energy: -162.143626 where: bonds (distance) C4'-P energy: -28.927 bonds (distance) P-C4' energy: -20.977 flat angles C4'-P-C4' energy: -31.862 flat angles P-C4'-P energy: -28.831 tors. eta vs tors. theta energy: -51.546 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -580.035584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.035584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.439115 (E_RNA) where: Base-Base interactions energy: -420.505 where: short stacking energy: -158.639 Base-Backbone interact. energy: -0.001 local terms energy: -159.932948 where: bonds (distance) C4'-P energy: -28.106 bonds (distance) P-C4' energy: -27.894 flat angles C4'-P-C4' energy: -32.211 flat angles P-C4'-P energy: -21.929 tors. eta vs tors. theta energy: -49.792 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -533.407088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.407088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.022980 (E_RNA) where: Base-Base interactions energy: -389.528 where: short stacking energy: -141.371 Base-Backbone interact. energy: 0.511 local terms energy: -145.006774 where: bonds (distance) C4'-P energy: -21.139 bonds (distance) P-C4' energy: -32.127 flat angles C4'-P-C4' energy: -24.776 flat angles P-C4'-P energy: -22.323 tors. eta vs tors. theta energy: -44.642 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: 6, replica: 8 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -504.881230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.881230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.516345 (E_RNA) where: Base-Base interactions energy: -379.704 where: short stacking energy: -139.876 Base-Backbone interact. energy: -0.456 local terms energy: -127.415110 where: bonds (distance) C4'-P energy: -19.439 bonds (distance) P-C4' energy: -21.821 flat angles C4'-P-C4' energy: -29.386 flat angles P-C4'-P energy: -19.594 tors. eta vs tors. theta energy: -37.175 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.058 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -511.170372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.170372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.090726 (E_RNA) where: Base-Base interactions energy: -366.600 where: short stacking energy: -138.318 Base-Backbone interact. energy: -0.326 local terms energy: -145.165020 where: bonds (distance) C4'-P energy: -28.068 bonds (distance) P-C4' energy: -26.427 flat angles C4'-P-C4' energy: -28.742 flat angles P-C4'-P energy: -20.456 tors. eta vs tors. theta energy: -41.472 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -497.451042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.451042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.464119 (E_RNA) where: Base-Base interactions energy: -366.273 where: short stacking energy: -140.366 Base-Backbone interact. energy: -0.156 local terms energy: -132.034325 where: bonds (distance) C4'-P energy: -23.254 bonds (distance) P-C4' energy: -23.891 flat angles C4'-P-C4' energy: -24.267 flat angles P-C4'-P energy: -20.554 tors. eta vs tors. theta energy: -40.069 Dist. restrs. and SS energy: 1.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -413.895715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.895715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.505889 (E_RNA) where: Base-Base interactions energy: -322.426 where: short stacking energy: -128.576 Base-Backbone interact. energy: -0.487 local terms energy: -110.592230 where: bonds (distance) C4'-P energy: -22.384 bonds (distance) P-C4' energy: -11.067 flat angles C4'-P-C4' energy: -27.613 flat angles P-C4'-P energy: -17.138 tors. eta vs tors. theta energy: -32.389 Dist. restrs. and SS energy: 19.610 (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: 5 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -423.783867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.783867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.389648 (E_RNA) where: Base-Base interactions energy: -305.504 where: short stacking energy: -111.127 Base-Backbone interact. energy: 0.015 local terms energy: -122.900242 where: bonds (distance) C4'-P energy: -20.656 bonds (distance) P-C4' energy: -23.225 flat angles C4'-P-C4' energy: -25.878 flat angles P-C4'-P energy: -19.029 tors. eta vs tors. theta energy: -34.111 Dist. restrs. and SS energy: 4.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -575.465934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.465934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.649330 (E_RNA) where: Base-Base interactions energy: -417.567 where: short stacking energy: -157.913 Base-Backbone interact. energy: -0.217 local terms energy: -157.865892 where: bonds (distance) C4'-P energy: -28.127 bonds (distance) P-C4' energy: -28.501 flat angles C4'-P-C4' energy: -29.181 flat angles P-C4'-P energy: -27.062 tors. eta vs tors. theta energy: -44.994 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: 6 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -582.764229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.764229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.175662 (E_RNA) where: Base-Base interactions energy: -421.654 where: short stacking energy: -163.275 Base-Backbone interact. energy: -0.044 local terms energy: -161.477402 where: bonds (distance) C4'-P energy: -27.722 bonds (distance) P-C4' energy: -28.299 flat angles C4'-P-C4' energy: -32.036 flat angles P-C4'-P energy: -23.958 tors. eta vs tors. theta energy: -49.462 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -583.430111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.430111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.752225 (E_RNA) where: Base-Base interactions energy: -432.388 where: short stacking energy: -168.530 Base-Backbone interact. energy: -0.000 local terms energy: -151.364150 where: bonds (distance) C4'-P energy: -23.843 bonds (distance) P-C4' energy: -21.638 flat angles C4'-P-C4' energy: -35.120 flat angles P-C4'-P energy: -20.380 tors. eta vs tors. theta energy: -50.383 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -575.755631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.755631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.194267 (E_RNA) where: Base-Base interactions energy: -427.186 where: short stacking energy: -165.056 Base-Backbone interact. energy: -0.002 local terms energy: -149.006124 where: bonds (distance) C4'-P energy: -17.071 bonds (distance) P-C4' energy: -23.302 flat angles C4'-P-C4' energy: -32.143 flat angles P-C4'-P energy: -25.197 tors. eta vs tors. theta energy: -51.293 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -542.803252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.803252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.388757 (E_RNA) where: Base-Base interactions energy: -401.130 where: short stacking energy: -147.730 Base-Backbone interact. energy: -0.368 local terms energy: -141.890682 where: bonds (distance) C4'-P energy: -23.563 bonds (distance) P-C4' energy: -21.113 flat angles C4'-P-C4' energy: -29.570 flat angles P-C4'-P energy: -21.897 tors. eta vs tors. theta energy: -45.748 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -488.609597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.609597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.168967 (E_RNA) where: Base-Base interactions energy: -369.912 where: short stacking energy: -135.199 Base-Backbone interact. energy: -0.575 local terms energy: -123.806052 where: bonds (distance) C4'-P energy: -18.924 bonds (distance) P-C4' energy: -28.032 flat angles C4'-P-C4' energy: -19.339 flat angles P-C4'-P energy: -18.898 tors. eta vs tors. theta energy: -38.613 Dist. restrs. and SS energy: 1.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.123 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -498.099152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.099152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.861973 (E_RNA) where: Base-Base interactions energy: -364.807 where: short stacking energy: -127.522 Base-Backbone interact. energy: 2.996 local terms energy: -137.051206 where: bonds (distance) C4'-P energy: -18.762 bonds (distance) P-C4' energy: -30.455 flat angles C4'-P-C4' energy: -26.859 flat angles P-C4'-P energy: -25.940 tors. eta vs tors. theta energy: -35.035 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: 8, replica: 9 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -515.547592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.547592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.019368 (E_RNA) where: Base-Base interactions energy: -375.500 where: short stacking energy: -143.562 Base-Backbone interact. energy: 3.208 local terms energy: -143.727546 where: bonds (distance) C4'-P energy: -24.173 bonds (distance) P-C4' energy: -28.741 flat angles C4'-P-C4' energy: -27.975 flat angles P-C4'-P energy: -20.347 tors. eta vs tors. theta energy: -42.491 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -460.553512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.553512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.217508 (E_RNA) where: Base-Base interactions energy: -344.949 where: short stacking energy: -136.441 Base-Backbone interact. energy: 0.038 local terms energy: -117.306299 where: bonds (distance) C4'-P energy: -7.057 bonds (distance) P-C4' energy: -26.667 flat angles C4'-P-C4' energy: -29.698 flat angles P-C4'-P energy: -15.475 tors. eta vs tors. theta energy: -38.409 Dist. restrs. and SS energy: 1.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -388.272897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.272897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.005667 (E_RNA) where: Base-Base interactions energy: -296.286 where: short stacking energy: -116.373 Base-Backbone interact. energy: -0.320 local terms energy: -115.399083 where: bonds (distance) C4'-P energy: -23.187 bonds (distance) P-C4' energy: -25.537 flat angles C4'-P-C4' energy: -25.263 flat angles P-C4'-P energy: -15.961 tors. eta vs tors. theta energy: -25.450 Dist. restrs. and SS energy: 23.733 (S_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: 51 Temperature: 0.900000 Total energy: -572.902663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.902663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.006371 (E_RNA) where: Base-Base interactions energy: -411.695 where: short stacking energy: -155.417 Base-Backbone interact. energy: -0.230 local terms energy: -161.081179 where: bonds (distance) C4'-P energy: -30.412 bonds (distance) P-C4' energy: -29.375 flat angles C4'-P-C4' energy: -30.551 flat angles P-C4'-P energy: -25.070 tors. eta vs tors. theta energy: -45.674 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: 2 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -588.866551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.866551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.163182 (E_RNA) where: Base-Base interactions energy: -432.760 where: short stacking energy: -161.650 Base-Backbone interact. energy: -0.211 local terms energy: -156.191605 where: bonds (distance) C4'-P energy: -20.625 bonds (distance) P-C4' energy: -25.805 flat angles C4'-P-C4' energy: -32.983 flat angles P-C4'-P energy: -26.469 tors. eta vs tors. theta energy: -50.309 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: 51 Temperature: 1.000000 Total energy: -578.992289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.992289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.098674 (E_RNA) where: Base-Base interactions energy: -421.637 where: short stacking energy: -159.220 Base-Backbone interact. energy: -0.003 local terms energy: -157.459082 where: bonds (distance) C4'-P energy: -28.284 bonds (distance) P-C4' energy: -27.879 flat angles C4'-P-C4' energy: -32.157 flat angles P-C4'-P energy: -22.289 tors. eta vs tors. theta energy: -46.851 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: 10 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -573.859529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.859529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.981189 (E_RNA) where: Base-Base interactions energy: -423.284 where: short stacking energy: -158.341 Base-Backbone interact. energy: -0.013 local terms energy: -150.684253 where: bonds (distance) C4'-P energy: -25.620 bonds (distance) P-C4' energy: -22.500 flat angles C4'-P-C4' energy: -28.208 flat angles P-C4'-P energy: -24.229 tors. eta vs tors. theta energy: -50.128 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: 51 Temperature: 1.100000 Total energy: -544.226753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.226753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.454561 (E_RNA) where: Base-Base interactions energy: -407.355 where: short stacking energy: -154.512 Base-Backbone interact. energy: -0.342 local terms energy: -136.757860 where: bonds (distance) C4'-P energy: -21.845 bonds (distance) P-C4' energy: -21.735 flat angles C4'-P-C4' energy: -26.882 flat angles P-C4'-P energy: -21.935 tors. eta vs tors. theta energy: -44.361 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: 51 Temperature: 1.150000 Total energy: -496.221281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.221281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.699160 (E_RNA) where: Base-Base interactions energy: -360.109 where: short stacking energy: -141.562 Base-Backbone interact. energy: -0.105 local terms energy: -137.485020 where: bonds (distance) C4'-P energy: -26.714 bonds (distance) P-C4' energy: -17.896 flat angles C4'-P-C4' energy: -32.565 flat angles P-C4'-P energy: -22.628 tors. eta vs tors. theta energy: -37.683 Dist. restrs. and SS energy: 1.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -489.132636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.132636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.606360 (E_RNA) where: Base-Base interactions energy: -372.200 where: short stacking energy: -138.513 Base-Backbone interact. energy: -0.582 local terms energy: -121.153252 where: bonds (distance) C4'-P energy: -16.073 bonds (distance) P-C4' energy: -27.154 flat angles C4'-P-C4' energy: -21.566 flat angles P-C4'-P energy: -15.937 tors. eta vs tors. theta energy: -40.423 Dist. restrs. and SS energy: 4.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.329 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -487.433270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.433270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.546767 (E_RNA) where: Base-Base interactions energy: -370.627 where: short stacking energy: -142.074 Base-Backbone interact. energy: 0.854 local terms energy: -118.774368 where: bonds (distance) C4'-P energy: -15.808 bonds (distance) P-C4' energy: -18.752 flat angles C4'-P-C4' energy: -28.486 flat angles P-C4'-P energy: -19.057 tors. eta vs tors. theta energy: -36.672 Dist. restrs. and SS energy: 1.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -495.428579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.428579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.155649 (E_RNA) where: Base-Base interactions energy: -365.265 where: short stacking energy: -133.241 Base-Backbone interact. energy: 2.296 local terms energy: -133.187106 where: bonds (distance) C4'-P energy: -23.678 bonds (distance) P-C4' energy: -29.485 flat angles C4'-P-C4' energy: -26.829 flat angles P-C4'-P energy: -16.296 tors. eta vs tors. theta energy: -36.898 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -421.990955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.990955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.577538 (E_RNA) where: Base-Base interactions energy: -334.509 where: short stacking energy: -126.839 Base-Backbone interact. energy: 6.498 local terms energy: -116.565742 where: bonds (distance) C4'-P energy: -21.214 bonds (distance) P-C4' energy: -15.689 flat angles C4'-P-C4' energy: -27.908 flat angles P-C4'-P energy: -19.429 tors. eta vs tors. theta energy: -32.326 Dist. restrs. and SS energy: 22.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -599.741288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.741288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.899704 (E_RNA) where: Base-Base interactions energy: -435.366 where: short stacking energy: -166.346 Base-Backbone interact. energy: -0.004 local terms energy: -164.530121 where: bonds (distance) C4'-P energy: -30.102 bonds (distance) P-C4' energy: -25.597 flat angles C4'-P-C4' energy: -29.440 flat angles P-C4'-P energy: -28.590 tors. eta vs tors. theta energy: -50.801 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: 4 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -565.337371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.337371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.440942 (E_RNA) where: Base-Base interactions energy: -412.540 where: short stacking energy: -155.417 Base-Backbone interact. energy: -0.078 local terms energy: -152.823730 where: bonds (distance) C4'-P energy: -24.652 bonds (distance) P-C4' energy: -22.415 flat angles C4'-P-C4' energy: -32.200 flat angles P-C4'-P energy: -26.336 tors. eta vs tors. theta energy: -47.221 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: 10 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -578.041956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.041956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.545673 (E_RNA) where: Base-Base interactions energy: -418.514 where: short stacking energy: -153.578 Base-Backbone interact. energy: -0.001 local terms energy: -160.030929 where: bonds (distance) C4'-P energy: -23.790 bonds (distance) P-C4' energy: -29.672 flat angles C4'-P-C4' energy: -31.907 flat angles P-C4'-P energy: -24.350 tors. eta vs tors. theta energy: -50.311 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: 4, replica: 6 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -573.037141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.037141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.227374 (E_RNA) where: Base-Base interactions energy: -425.840 where: short stacking energy: -163.335 Base-Backbone interact. energy: -0.157 local terms energy: -147.230238 where: bonds (distance) C4'-P energy: -24.111 bonds (distance) P-C4' energy: -21.272 flat angles C4'-P-C4' energy: -30.942 flat angles P-C4'-P energy: -22.024 tors. eta vs tors. theta energy: -48.882 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -531.103285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.103285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.226264 (E_RNA) where: Base-Base interactions energy: -404.466 where: short stacking energy: -146.484 Base-Backbone interact. energy: -0.783 local terms energy: -125.976559 where: bonds (distance) C4'-P energy: -17.367 bonds (distance) P-C4' energy: -21.827 flat angles C4'-P-C4' energy: -22.060 flat angles P-C4'-P energy: -22.883 tors. eta vs tors. theta energy: -41.840 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -528.567590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.567590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.048754 (E_RNA) where: Base-Base interactions energy: -384.052 where: short stacking energy: -135.813 Base-Backbone interact. energy: 0.030 local terms energy: -146.026419 where: bonds (distance) C4'-P energy: -22.588 bonds (distance) P-C4' energy: -27.385 flat angles C4'-P-C4' energy: -33.404 flat angles P-C4'-P energy: -23.383 tors. eta vs tors. theta energy: -39.267 Dist. restrs. and SS energy: 1.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -513.683249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.683249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.046018 (E_RNA) where: Base-Base interactions energy: -383.790 where: short stacking energy: -145.945 Base-Backbone interact. energy: -0.914 local terms energy: -130.135467 where: bonds (distance) C4'-P energy: -18.521 bonds (distance) P-C4' energy: -23.307 flat angles C4'-P-C4' energy: -24.895 flat angles P-C4'-P energy: -20.281 tors. eta vs tors. theta energy: -43.132 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.793 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -493.514507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.514507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.870921 (E_RNA) where: Base-Base interactions energy: -354.311 where: short stacking energy: -133.872 Base-Backbone interact. energy: 1.040 local terms energy: -143.600768 where: bonds (distance) C4'-P energy: -28.138 bonds (distance) P-C4' energy: -25.653 flat angles C4'-P-C4' energy: -30.010 flat angles P-C4'-P energy: -19.893 tors. eta vs tors. theta energy: -39.906 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: 9 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -478.787681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.787681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.931523 (E_RNA) where: Base-Base interactions energy: -352.840 where: short stacking energy: -130.471 Base-Backbone interact. energy: 1.125 local terms energy: -132.216849 where: bonds (distance) C4'-P energy: -22.018 bonds (distance) P-C4' energy: -23.605 flat angles C4'-P-C4' energy: -27.727 flat angles P-C4'-P energy: -22.315 tors. eta vs tors. theta energy: -36.553 Dist. restrs. and SS energy: 5.144 (S_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: 52 Temperature: 1.350000 Total energy: -425.910618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.910618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.723949 (E_RNA) where: Base-Base interactions energy: -321.771 where: short stacking energy: -124.002 Base-Backbone interact. energy: 1.560 local terms energy: -126.513474 where: bonds (distance) C4'-P energy: -33.430 bonds (distance) P-C4' energy: -21.534 flat angles C4'-P-C4' energy: -23.604 flat angles P-C4'-P energy: -11.946 tors. eta vs tors. theta energy: -35.999 Dist. restrs. and SS energy: 20.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -599.320111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.320111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.652246 (E_RNA) where: Base-Base interactions energy: -428.740 where: short stacking energy: -164.808 Base-Backbone interact. energy: -0.003 local terms energy: -170.909468 where: bonds (distance) C4'-P energy: -25.487 bonds (distance) P-C4' energy: -32.134 flat angles C4'-P-C4' energy: -33.652 flat angles P-C4'-P energy: -27.211 tors. eta vs tors. theta energy: -52.426 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -589.602576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.602576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.951262 (E_RNA) where: Base-Base interactions energy: -426.247 where: short stacking energy: -162.633 Base-Backbone interact. energy: -0.387 local terms energy: -163.317403 where: bonds (distance) C4'-P energy: -22.845 bonds (distance) P-C4' energy: -29.755 flat angles C4'-P-C4' energy: -34.584 flat angles P-C4'-P energy: -24.656 tors. eta vs tors. theta energy: -51.477 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -557.778237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.778237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.900200 (E_RNA) where: Base-Base interactions energy: -409.948 where: short stacking energy: -151.098 Base-Backbone interact. energy: -0.049 local terms energy: -147.903676 where: bonds (distance) C4'-P energy: -23.954 bonds (distance) P-C4' energy: -23.718 flat angles C4'-P-C4' energy: -31.712 flat angles P-C4'-P energy: -23.502 tors. eta vs tors. theta energy: -45.019 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: 4, replica: 6 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -569.064072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.064072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.442365 (E_RNA) where: Base-Base interactions energy: -409.527 where: short stacking energy: -153.691 Base-Backbone interact. energy: -0.413 local terms energy: -159.503087 where: bonds (distance) C4'-P energy: -31.821 bonds (distance) P-C4' energy: -31.280 flat angles C4'-P-C4' energy: -27.159 flat angles P-C4'-P energy: -21.545 tors. eta vs tors. theta energy: -47.698 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: 53 Temperature: 1.100000 Total energy: -543.639120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.639120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.744862 (E_RNA) where: Base-Base interactions energy: -391.012 where: short stacking energy: -143.231 Base-Backbone interact. energy: -0.392 local terms energy: -152.340673 where: bonds (distance) C4'-P energy: -24.460 bonds (distance) P-C4' energy: -29.265 flat angles C4'-P-C4' energy: -30.004 flat angles P-C4'-P energy: -24.239 tors. eta vs tors. theta energy: -44.373 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -532.494887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.494887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.994552 (E_RNA) where: Base-Base interactions energy: -380.503 where: short stacking energy: -146.051 Base-Backbone interact. energy: 0.582 local terms energy: -153.073752 where: bonds (distance) C4'-P energy: -26.812 bonds (distance) P-C4' energy: -29.474 flat angles C4'-P-C4' energy: -29.338 flat angles P-C4'-P energy: -24.422 tors. eta vs tors. theta energy: -43.029 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -511.931611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.931611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.426029 (E_RNA) where: Base-Base interactions energy: -373.443 where: short stacking energy: -130.910 Base-Backbone interact. energy: -0.659 local terms energy: -139.324135 where: bonds (distance) C4'-P energy: -29.443 bonds (distance) P-C4' energy: -20.118 flat angles C4'-P-C4' energy: -25.967 flat angles P-C4'-P energy: -17.687 tors. eta vs tors. theta energy: -46.109 Dist. restrs. and SS energy: 1.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -491.242412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.242412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.484818 (E_RNA) where: Base-Base interactions energy: -365.030 where: short stacking energy: -130.504 Base-Backbone interact. energy: 3.429 local terms energy: -131.201927 where: bonds (distance) C4'-P energy: -21.221 bonds (distance) P-C4' energy: -26.048 flat angles C4'-P-C4' energy: -30.547 flat angles P-C4'-P energy: -13.337 tors. eta vs tors. theta energy: -40.048 Dist. restrs. and SS energy: 1.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -476.555891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.555891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.016147 (E_RNA) where: Base-Base interactions energy: -349.419 where: short stacking energy: -127.492 Base-Backbone interact. energy: -0.770 local terms energy: -128.826668 where: bonds (distance) C4'-P energy: -20.849 bonds (distance) P-C4' energy: -26.914 flat angles C4'-P-C4' energy: -25.720 flat angles P-C4'-P energy: -16.772 tors. eta vs tors. theta energy: -38.572 Dist. restrs. and SS energy: 2.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -394.405118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.405118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.915089 (E_RNA) where: Base-Base interactions energy: -301.749 where: short stacking energy: -112.298 Base-Backbone interact. energy: -0.126 local terms energy: -112.040826 where: bonds (distance) C4'-P energy: -18.039 bonds (distance) P-C4' energy: -21.282 flat angles C4'-P-C4' energy: -25.428 flat angles P-C4'-P energy: -16.157 tors. eta vs tors. theta energy: -31.135 Dist. restrs. and SS energy: 19.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -595.529584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.529584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.769853 (E_RNA) where: Base-Base interactions energy: -431.844 where: short stacking energy: -163.100 Base-Backbone interact. energy: -0.001 local terms energy: -164.219007 where: bonds (distance) C4'-P energy: -25.317 bonds (distance) P-C4' energy: -28.525 flat angles C4'-P-C4' energy: -34.498 flat angles P-C4'-P energy: -22.893 tors. eta vs tors. theta energy: -52.987 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.294 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -597.196372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.196372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.215227 (E_RNA) where: Base-Base interactions energy: -430.395 where: short stacking energy: -164.319 Base-Backbone interact. energy: -0.004 local terms energy: -166.816650 where: bonds (distance) C4'-P energy: -30.627 bonds (distance) P-C4' energy: -27.484 flat angles C4'-P-C4' energy: -32.287 flat angles P-C4'-P energy: -25.285 tors. eta vs tors. theta energy: -51.133 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: 6 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -582.067681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.067681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.897742 (E_RNA) where: Base-Base interactions energy: -425.454 where: short stacking energy: -165.087 Base-Backbone interact. energy: -0.008 local terms energy: -157.721672 where: bonds (distance) C4'-P energy: -25.394 bonds (distance) P-C4' energy: -26.877 flat angles C4'-P-C4' energy: -30.978 flat angles P-C4'-P energy: -25.092 tors. eta vs tors. theta energy: -49.380 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -563.134919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.134919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.220464 (E_RNA) where: Base-Base interactions energy: -421.255 where: short stacking energy: -157.885 Base-Backbone interact. energy: -0.371 local terms energy: -141.594407 where: bonds (distance) C4'-P energy: -32.387 bonds (distance) P-C4' energy: -15.990 flat angles C4'-P-C4' energy: -25.665 flat angles P-C4'-P energy: -22.092 tors. eta vs tors. theta energy: -45.460 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: 7 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -553.337339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.337339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.749256 (E_RNA) where: Base-Base interactions energy: -400.801 where: short stacking energy: -150.501 Base-Backbone interact. energy: 0.902 local terms energy: -153.850026 where: bonds (distance) C4'-P energy: -28.988 bonds (distance) P-C4' energy: -21.832 flat angles C4'-P-C4' energy: -32.040 flat angles P-C4'-P energy: -25.284 tors. eta vs tors. theta energy: -45.706 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -522.135755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.135755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.441094 (E_RNA) where: Base-Base interactions energy: -393.884 where: short stacking energy: -144.239 Base-Backbone interact. energy: -0.605 local terms energy: -127.951801 where: bonds (distance) C4'-P energy: -21.769 bonds (distance) P-C4' energy: -25.326 flat angles C4'-P-C4' energy: -23.631 flat angles P-C4'-P energy: -17.387 tors. eta vs tors. theta energy: -39.839 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -527.963127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.963127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.392806 (E_RNA) where: Base-Base interactions energy: -390.320 where: short stacking energy: -142.068 Base-Backbone interact. energy: -0.158 local terms energy: -137.915131 where: bonds (distance) C4'-P energy: -27.276 bonds (distance) P-C4' energy: -18.397 flat angles C4'-P-C4' energy: -26.112 flat angles P-C4'-P energy: -21.411 tors. eta vs tors. theta energy: -44.720 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: 54 Temperature: 1.250000 Total energy: -482.535301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.535301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.005518 (E_RNA) where: Base-Base interactions energy: -348.758 where: short stacking energy: -130.784 Base-Backbone interact. energy: -0.477 local terms energy: -135.857996 where: bonds (distance) C4'-P energy: -21.692 bonds (distance) P-C4' energy: -28.328 flat angles C4'-P-C4' energy: -29.268 flat angles P-C4'-P energy: -16.222 tors. eta vs tors. theta energy: -40.349 Dist. restrs. and SS energy: 1.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.087 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -479.076091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.076091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.798959 (E_RNA) where: Base-Base interactions energy: -363.680 where: short stacking energy: -129.045 Base-Backbone interact. energy: 1.255 local terms energy: -117.374339 where: bonds (distance) C4'-P energy: -19.672 bonds (distance) P-C4' energy: -13.255 flat angles C4'-P-C4' energy: -26.560 flat angles P-C4'-P energy: -21.162 tors. eta vs tors. theta energy: -36.724 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -423.935272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.935272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.310715 (E_RNA) where: Base-Base interactions energy: -321.293 where: short stacking energy: -122.792 Base-Backbone interact. energy: -0.522 local terms energy: -119.496246 where: bonds (distance) C4'-P energy: -19.306 bonds (distance) P-C4' energy: -25.042 flat angles C4'-P-C4' energy: -27.650 flat angles P-C4'-P energy: -13.616 tors. eta vs tors. theta energy: -33.882 Dist. restrs. and SS energy: 17.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -600.369113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.369113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.527695 (E_RNA) where: Base-Base interactions energy: -442.775 where: short stacking energy: -171.217 Base-Backbone interact. energy: -0.003 local terms energy: -157.749885 where: bonds (distance) C4'-P energy: -26.240 bonds (distance) P-C4' energy: -22.016 flat angles C4'-P-C4' energy: -33.892 flat angles P-C4'-P energy: -25.564 tors. eta vs tors. theta energy: -50.038 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -588.680609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.680609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.786763 (E_RNA) where: Base-Base interactions energy: -423.176 where: short stacking energy: -158.772 Base-Backbone interact. energy: -0.004 local terms energy: -166.281918 where: bonds (distance) C4'-P energy: -28.660 bonds (distance) P-C4' energy: -29.506 flat angles C4'-P-C4' energy: -33.846 flat angles P-C4'-P energy: -25.223 tors. eta vs tors. theta energy: -49.046 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.675 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -584.501874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.501874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.696156 (E_RNA) where: Base-Base interactions energy: -429.926 where: short stacking energy: -155.287 Base-Backbone interact. energy: -0.001 local terms energy: -154.769927 where: bonds (distance) C4'-P energy: -24.272 bonds (distance) P-C4' energy: -32.010 flat angles C4'-P-C4' energy: -27.099 flat angles P-C4'-P energy: -22.347 tors. eta vs tors. theta energy: -49.042 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -552.653896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.653896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.921373 (E_RNA) where: Base-Base interactions energy: -405.473 where: short stacking energy: -150.533 Base-Backbone interact. energy: -0.179 local terms energy: -147.269119 where: bonds (distance) C4'-P energy: -25.549 bonds (distance) P-C4' energy: -29.668 flat angles C4'-P-C4' energy: -28.653 flat angles P-C4'-P energy: -21.726 tors. eta vs tors. theta energy: -41.674 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -542.757333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.757333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.917176 (E_RNA) where: Base-Base interactions energy: -396.569 where: short stacking energy: -145.112 Base-Backbone interact. energy: -0.122 local terms energy: -146.226313 where: bonds (distance) C4'-P energy: -25.564 bonds (distance) P-C4' energy: -23.469 flat angles C4'-P-C4' energy: -28.923 flat angles P-C4'-P energy: -22.255 tors. eta vs tors. theta energy: -46.015 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: 6, replica: 8 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -537.192126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.192126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.353563 (E_RNA) where: Base-Base interactions energy: -398.632 where: short stacking energy: -145.651 Base-Backbone interact. energy: 0.176 local terms energy: -138.897997 where: bonds (distance) C4'-P energy: -21.923 bonds (distance) P-C4' energy: -25.951 flat angles C4'-P-C4' energy: -30.628 flat angles P-C4'-P energy: -16.463 tors. eta vs tors. theta energy: -43.933 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: 55 Temperature: 1.200000 Total energy: -507.750463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.750463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.054918 (E_RNA) where: Base-Base interactions energy: -381.792 where: short stacking energy: -136.525 Base-Backbone interact. energy: -0.261 local terms energy: -126.001944 where: bonds (distance) C4'-P energy: -19.615 bonds (distance) P-C4' energy: -23.867 flat angles C4'-P-C4' energy: -21.988 flat angles P-C4'-P energy: -19.991 tors. eta vs tors. theta energy: -40.541 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -505.168682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.168682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.199575 (E_RNA) where: Base-Base interactions energy: -372.888 where: short stacking energy: -134.913 Base-Backbone interact. energy: 1.242 local terms energy: -134.553387 where: bonds (distance) C4'-P energy: -18.848 bonds (distance) P-C4' energy: -20.801 flat angles C4'-P-C4' energy: -32.626 flat angles P-C4'-P energy: -21.076 tors. eta vs tors. theta energy: -41.203 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: 9, replica: 5 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -471.210830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.210830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.803487 (E_RNA) where: Base-Base interactions energy: -352.146 where: short stacking energy: -133.834 Base-Backbone interact. energy: -1.823 local terms energy: -120.901331 where: bonds (distance) C4'-P energy: -15.519 bonds (distance) P-C4' energy: -26.630 flat angles C4'-P-C4' energy: -24.298 flat angles P-C4'-P energy: -18.631 tors. eta vs tors. theta energy: -35.823 Dist. restrs. and SS energy: 3.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -397.613257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.613257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.989081 (E_RNA) where: Base-Base interactions energy: -309.775 where: short stacking energy: -116.951 Base-Backbone interact. energy: 1.012 local terms energy: -114.226656 where: bonds (distance) C4'-P energy: -13.445 bonds (distance) P-C4' energy: -21.198 flat angles C4'-P-C4' energy: -24.395 flat angles P-C4'-P energy: -20.973 tors. eta vs tors. theta energy: -34.215 Dist. restrs. and SS energy: 25.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -599.153670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.153670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.304229 (E_RNA) where: Base-Base interactions energy: -439.711 where: short stacking energy: -172.692 Base-Backbone interact. energy: -0.001 local terms energy: -161.043939 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -24.971 flat angles C4'-P-C4' energy: -34.092 flat angles P-C4'-P energy: -24.771 tors. eta vs tors. theta energy: -51.861 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.452 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -588.439678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.439678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.746121 (E_RNA) where: Base-Base interactions energy: -425.114 where: short stacking energy: -163.351 Base-Backbone interact. energy: -0.001 local terms energy: -163.631028 where: bonds (distance) C4'-P energy: -27.352 bonds (distance) P-C4' energy: -28.348 flat angles C4'-P-C4' energy: -34.303 flat angles P-C4'-P energy: -23.980 tors. eta vs tors. theta energy: -49.648 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -587.961621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.961621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.155499 (E_RNA) where: Base-Base interactions energy: -427.362 where: short stacking energy: -161.542 Base-Backbone interact. energy: -0.002 local terms energy: -160.791537 where: bonds (distance) C4'-P energy: -26.968 bonds (distance) P-C4' energy: -29.752 flat angles C4'-P-C4' energy: -32.610 flat angles P-C4'-P energy: -22.290 tors. eta vs tors. theta energy: -49.170 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -564.601891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.601891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.834917 (E_RNA) where: Base-Base interactions energy: -407.751 where: short stacking energy: -152.669 Base-Backbone interact. energy: -0.317 local terms energy: -156.767037 where: bonds (distance) C4'-P energy: -28.730 bonds (distance) P-C4' energy: -29.535 flat angles C4'-P-C4' energy: -29.464 flat angles P-C4'-P energy: -24.341 tors. eta vs tors. theta energy: -44.696 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: 8 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -548.539397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.539397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.764591 (E_RNA) where: Base-Base interactions energy: -405.413 where: short stacking energy: -149.513 Base-Backbone interact. energy: -0.612 local terms energy: -142.739647 where: bonds (distance) C4'-P energy: -23.806 bonds (distance) P-C4' energy: -27.353 flat angles C4'-P-C4' energy: -25.087 flat angles P-C4'-P energy: -22.196 tors. eta vs tors. theta energy: -44.299 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -543.748864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.748864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.024931 (E_RNA) where: Base-Base interactions energy: -397.239 where: short stacking energy: -149.761 Base-Backbone interact. energy: -0.142 local terms energy: -146.643477 where: bonds (distance) C4'-P energy: -27.881 bonds (distance) P-C4' energy: -24.151 flat angles C4'-P-C4' energy: -27.396 flat angles P-C4'-P energy: -22.741 tors. eta vs tors. theta energy: -44.474 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: 56 Temperature: 1.200000 Total energy: -498.832115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.832115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.363535 (E_RNA) where: Base-Base interactions energy: -369.281 where: short stacking energy: -131.192 Base-Backbone interact. energy: 0.991 local terms energy: -131.072828 where: bonds (distance) C4'-P energy: -20.408 bonds (distance) P-C4' energy: -24.388 flat angles C4'-P-C4' energy: -29.131 flat angles P-C4'-P energy: -16.780 tors. eta vs tors. theta energy: -40.365 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -524.721848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.721848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.129818 (E_RNA) where: Base-Base interactions energy: -390.771 where: short stacking energy: -142.740 Base-Backbone interact. energy: -0.194 local terms energy: -134.164804 where: bonds (distance) C4'-P energy: -18.394 bonds (distance) P-C4' energy: -24.526 flat angles C4'-P-C4' energy: -30.395 flat angles P-C4'-P energy: -17.900 tors. eta vs tors. theta energy: -42.950 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: 9, replica: 5 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -461.567440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.567440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.976960 (E_RNA) where: Base-Base interactions energy: -336.264 where: short stacking energy: -139.459 Base-Backbone interact. energy: 2.374 local terms energy: -135.087894 where: bonds (distance) C4'-P energy: -24.220 bonds (distance) P-C4' energy: -24.707 flat angles C4'-P-C4' energy: -25.331 flat angles P-C4'-P energy: -22.502 tors. eta vs tors. theta energy: -38.327 Dist. restrs. and SS energy: 7.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -426.773031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.773031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.598149 (E_RNA) where: Base-Base interactions energy: -324.588 where: short stacking energy: -120.879 Base-Backbone interact. energy: -1.103 local terms energy: -117.906937 where: bonds (distance) C4'-P energy: -18.547 bonds (distance) P-C4' energy: -24.449 flat angles C4'-P-C4' energy: -29.496 flat angles P-C4'-P energy: -13.572 tors. eta vs tors. theta energy: -31.844 Dist. restrs. and SS energy: 16.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -599.115439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.115439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.309813 (E_RNA) where: Base-Base interactions energy: -425.690 where: short stacking energy: -162.666 Base-Backbone interact. energy: -0.000 local terms energy: -175.501499 where: bonds (distance) C4'-P energy: -29.386 bonds (distance) P-C4' energy: -32.711 flat angles C4'-P-C4' energy: -36.199 flat angles P-C4'-P energy: -26.865 tors. eta vs tors. theta energy: -50.341 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.882 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -593.765376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.765376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.239572 (E_RNA) where: Base-Base interactions energy: -432.158 where: short stacking energy: -166.138 Base-Backbone interact. energy: -0.001 local terms energy: -162.080810 where: bonds (distance) C4'-P energy: -26.829 bonds (distance) P-C4' energy: -29.828 flat angles C4'-P-C4' energy: -33.678 flat angles P-C4'-P energy: -22.618 tors. eta vs tors. theta energy: -49.127 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -582.734720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.734720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.158397 (E_RNA) where: Base-Base interactions energy: -424.977 where: short stacking energy: -164.816 Base-Backbone interact. energy: -0.001 local terms energy: -158.180241 where: bonds (distance) C4'-P energy: -25.460 bonds (distance) P-C4' energy: -28.353 flat angles C4'-P-C4' energy: -28.417 flat angles P-C4'-P energy: -24.883 tors. eta vs tors. theta energy: -51.066 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: 8 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -552.629835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.629835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.966721 (E_RNA) where: Base-Base interactions energy: -406.875 where: short stacking energy: -150.976 Base-Backbone interact. energy: -0.517 local terms energy: -145.607653 where: bonds (distance) C4'-P energy: -28.308 bonds (distance) P-C4' energy: -25.235 flat angles C4'-P-C4' energy: -25.571 flat angles P-C4'-P energy: -18.587 tors. eta vs tors. theta energy: -47.907 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -549.449138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.449138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.724556 (E_RNA) where: Base-Base interactions energy: -407.359 where: short stacking energy: -146.350 Base-Backbone interact. energy: 0.320 local terms energy: -142.686389 where: bonds (distance) C4'-P energy: -26.699 bonds (distance) P-C4' energy: -24.833 flat angles C4'-P-C4' energy: -29.189 flat angles P-C4'-P energy: -20.491 tors. eta vs tors. theta energy: -41.474 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: 6, replica: 4 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -547.009150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.009150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.464498 (E_RNA) where: Base-Base interactions energy: -395.774 where: short stacking energy: -149.352 Base-Backbone interact. energy: -0.033 local terms energy: -151.657491 where: bonds (distance) C4'-P energy: -28.078 bonds (distance) P-C4' energy: -23.073 flat angles C4'-P-C4' energy: -29.033 flat angles P-C4'-P energy: -26.653 tors. eta vs tors. theta energy: -44.821 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -506.428091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.428091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.511583 (E_RNA) where: Base-Base interactions energy: -368.733 where: short stacking energy: -130.802 Base-Backbone interact. energy: 0.442 local terms energy: -139.220512 where: bonds (distance) C4'-P energy: -23.146 bonds (distance) P-C4' energy: -26.991 flat angles C4'-P-C4' energy: -29.953 flat angles P-C4'-P energy: -18.381 tors. eta vs tors. theta energy: -40.748 Dist. restrs. and SS energy: 1.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -526.418027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.418027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.695254 (E_RNA) where: Base-Base interactions energy: -392.809 where: short stacking energy: -144.473 Base-Backbone interact. energy: -0.444 local terms energy: -133.442246 where: bonds (distance) C4'-P energy: -21.014 bonds (distance) P-C4' energy: -19.634 flat angles C4'-P-C4' energy: -29.799 flat angles P-C4'-P energy: -20.883 tors. eta vs tors. theta energy: -42.112 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: 5 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -414.981295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.981295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.737060 (E_RNA) where: Base-Base interactions energy: -293.206 where: short stacking energy: -118.456 Base-Backbone interact. energy: 3.359 local terms energy: -133.423852 where: bonds (distance) C4'-P energy: -24.479 bonds (distance) P-C4' energy: -25.831 flat angles C4'-P-C4' energy: -31.094 flat angles P-C4'-P energy: -18.253 tors. eta vs tors. theta energy: -33.766 Dist. restrs. and SS energy: 7.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.534 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -421.211118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.211118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.222560 (E_RNA) where: Base-Base interactions energy: -316.496 where: short stacking energy: -111.450 Base-Backbone interact. energy: 0.657 local terms energy: -121.384387 where: bonds (distance) C4'-P energy: -21.012 bonds (distance) P-C4' energy: -24.142 flat angles C4'-P-C4' energy: -26.468 flat angles P-C4'-P energy: -17.120 tors. eta vs tors. theta energy: -32.642 Dist. restrs. and SS energy: 16.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -599.455156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.455156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.561791 (E_RNA) where: Base-Base interactions energy: -428.609 where: short stacking energy: -162.592 Base-Backbone interact. energy: -0.000 local terms energy: -170.952512 where: bonds (distance) C4'-P energy: -29.765 bonds (distance) P-C4' energy: -28.558 flat angles C4'-P-C4' energy: -34.329 flat angles P-C4'-P energy: -25.519 tors. eta vs tors. theta energy: -52.781 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: 58 Temperature: 0.950000 Total energy: -591.491993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.491993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.598662 (E_RNA) where: Base-Base interactions energy: -430.548 where: short stacking energy: -165.989 Base-Backbone interact. energy: -0.003 local terms energy: -161.047541 where: bonds (distance) C4'-P energy: -23.735 bonds (distance) P-C4' energy: -29.126 flat angles C4'-P-C4' energy: -34.369 flat angles P-C4'-P energy: -23.616 tors. eta vs tors. theta energy: -50.201 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: 58 Temperature: 1.000000 Total energy: -563.536285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.536285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.933955 (E_RNA) where: Base-Base interactions energy: -414.584 where: short stacking energy: -156.362 Base-Backbone interact. energy: -0.486 local terms energy: -148.864212 where: bonds (distance) C4'-P energy: -26.459 bonds (distance) P-C4' energy: -25.179 flat angles C4'-P-C4' energy: -29.320 flat angles P-C4'-P energy: -22.777 tors. eta vs tors. theta energy: -45.129 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -584.716148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.716148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.022056 (E_RNA) where: Base-Base interactions energy: -416.547 where: short stacking energy: -157.514 Base-Backbone interact. energy: -0.004 local terms energy: -168.471185 where: bonds (distance) C4'-P energy: -28.552 bonds (distance) P-C4' energy: -33.002 flat angles C4'-P-C4' energy: -32.705 flat angles P-C4'-P energy: -25.089 tors. eta vs tors. theta energy: -49.122 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: 4 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -553.027360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.027360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.235899 (E_RNA) where: Base-Base interactions energy: -409.789 where: short stacking energy: -150.976 Base-Backbone interact. energy: -0.006 local terms energy: -143.440754 where: bonds (distance) C4'-P energy: -24.478 bonds (distance) P-C4' energy: -22.599 flat angles C4'-P-C4' energy: -27.303 flat angles P-C4'-P energy: -22.906 tors. eta vs tors. theta energy: -46.155 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -536.723754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.723754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.547084 (E_RNA) where: Base-Base interactions energy: -396.916 where: short stacking energy: -151.655 Base-Backbone interact. energy: -0.323 local terms energy: -140.307925 where: bonds (distance) C4'-P energy: -22.760 bonds (distance) P-C4' energy: -24.761 flat angles C4'-P-C4' energy: -30.308 flat angles P-C4'-P energy: -19.779 tors. eta vs tors. theta energy: -42.700 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: 7, replica: 1 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -525.321052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.321052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.690828 (E_RNA) where: Base-Base interactions energy: -383.497 where: short stacking energy: -136.220 Base-Backbone interact. energy: -0.446 local terms energy: -143.673252 where: bonds (distance) C4'-P energy: -25.635 bonds (distance) P-C4' energy: -24.658 flat angles C4'-P-C4' energy: -24.278 flat angles P-C4'-P energy: -24.878 tors. eta vs tors. theta energy: -44.225 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.925 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -493.777713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.777713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.861789 (E_RNA) where: Base-Base interactions energy: -363.701 where: short stacking energy: -125.299 Base-Backbone interact. energy: 2.080 local terms energy: -139.240783 where: bonds (distance) C4'-P energy: -17.917 bonds (distance) P-C4' energy: -29.874 flat angles C4'-P-C4' energy: -27.317 flat angles P-C4'-P energy: -22.622 tors. eta vs tors. theta energy: -41.511 Dist. restrs. and SS energy: 7.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -429.742516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.742516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.173668 (E_RNA) where: Base-Base interactions energy: -318.844 where: short stacking energy: -117.154 Base-Backbone interact. energy: -0.826 local terms energy: -117.677905 where: bonds (distance) C4'-P energy: -23.342 bonds (distance) P-C4' energy: -27.555 flat angles C4'-P-C4' energy: -20.518 flat angles P-C4'-P energy: -14.837 tors. eta vs tors. theta energy: -31.426 Dist. restrs. and SS energy: 7.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -405.829512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.829512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.373470 (E_RNA) where: Base-Base interactions energy: -301.870 where: short stacking energy: -107.059 Base-Backbone interact. energy: -0.246 local terms energy: -119.257581 where: bonds (distance) C4'-P energy: -21.917 bonds (distance) P-C4' energy: -21.713 flat angles C4'-P-C4' energy: -29.728 flat angles P-C4'-P energy: -13.816 tors. eta vs tors. theta energy: -32.084 Dist. restrs. and SS energy: 15.544 (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: 10 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -603.175263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.175263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.319821 (E_RNA) where: Base-Base interactions energy: -437.011 where: short stacking energy: -169.795 Base-Backbone interact. energy: -0.001 local terms energy: -166.307699 where: bonds (distance) C4'-P energy: -27.919 bonds (distance) P-C4' energy: -27.816 flat angles C4'-P-C4' energy: -32.498 flat angles P-C4'-P energy: -26.679 tors. eta vs tors. theta energy: -51.396 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: 6 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -591.121010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.121010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.291958 (E_RNA) where: Base-Base interactions energy: -436.829 where: short stacking energy: -165.389 Base-Backbone interact. energy: -0.001 local terms energy: -154.462323 where: bonds (distance) C4'-P energy: -20.284 bonds (distance) P-C4' energy: -24.391 flat angles C4'-P-C4' energy: -31.368 flat angles P-C4'-P energy: -28.799 tors. eta vs tors. theta energy: -49.621 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: 8 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -569.261500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.261500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.391934 (E_RNA) where: Base-Base interactions energy: -416.766 where: short stacking energy: -156.481 Base-Backbone interact. energy: -0.195 local terms energy: -152.430306 where: bonds (distance) C4'-P energy: -23.073 bonds (distance) P-C4' energy: -30.970 flat angles C4'-P-C4' energy: -27.663 flat angles P-C4'-P energy: -23.332 tors. eta vs tors. theta energy: -47.393 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -557.228865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.228865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.429185 (E_RNA) where: Base-Base interactions energy: -406.659 where: short stacking energy: -153.921 Base-Backbone interact. energy: -0.032 local terms energy: -150.737960 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -29.765 flat angles C4'-P-C4' energy: -26.375 flat angles P-C4'-P energy: -23.114 tors. eta vs tors. theta energy: -47.895 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: 2 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -568.839570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.839570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.110836 (E_RNA) where: Base-Base interactions energy: -424.246 where: short stacking energy: -162.052 Base-Backbone interact. energy: -0.011 local terms energy: -144.940003 where: bonds (distance) C4'-P energy: -16.833 bonds (distance) P-C4' energy: -22.232 flat angles C4'-P-C4' energy: -31.635 flat angles P-C4'-P energy: -25.470 tors. eta vs tors. theta energy: -48.770 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -545.746771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.746771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.173790 (E_RNA) where: Base-Base interactions energy: -398.970 where: short stacking energy: -150.624 Base-Backbone interact. energy: -0.415 local terms energy: -149.883499 where: bonds (distance) C4'-P energy: -23.860 bonds (distance) P-C4' energy: -29.769 flat angles C4'-P-C4' energy: -27.329 flat angles P-C4'-P energy: -23.329 tors. eta vs tors. theta energy: -45.596 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.095 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -537.511985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.511985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.755538 (E_RNA) where: Base-Base interactions energy: -389.675 where: short stacking energy: -142.192 Base-Backbone interact. energy: 0.626 local terms energy: -148.706221 where: bonds (distance) C4'-P energy: -20.000 bonds (distance) P-C4' energy: -29.132 flat angles C4'-P-C4' energy: -34.390 flat angles P-C4'-P energy: -21.519 tors. eta vs tors. theta energy: -43.664 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: 9 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -509.415229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.415229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.086279 (E_RNA) where: Base-Base interactions energy: -369.176 where: short stacking energy: -135.996 Base-Backbone interact. energy: -0.867 local terms energy: -140.043532 where: bonds (distance) C4'-P energy: -27.891 bonds (distance) P-C4' energy: -22.722 flat angles C4'-P-C4' energy: -28.629 flat angles P-C4'-P energy: -19.746 tors. eta vs tors. theta energy: -41.054 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: 9, replica: 5 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -421.542412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.542412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.429410 (E_RNA) where: Base-Base interactions energy: -311.098 where: short stacking energy: -104.990 Base-Backbone interact. energy: 0.737 local terms energy: -120.135223 where: bonds (distance) C4'-P energy: -22.147 bonds (distance) P-C4' energy: -21.078 flat angles C4'-P-C4' energy: -28.082 flat angles P-C4'-P energy: -13.552 tors. eta vs tors. theta energy: -35.275 Dist. restrs. and SS energy: 7.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.066 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -405.001165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.001165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.138815 (E_RNA) where: Base-Base interactions energy: -309.223 where: short stacking energy: -116.101 Base-Backbone interact. energy: 0.176 local terms energy: -108.091931 where: bonds (distance) C4'-P energy: -24.949 bonds (distance) P-C4' energy: -23.714 flat angles C4'-P-C4' energy: -17.577 flat angles P-C4'-P energy: -8.078 tors. eta vs tors. theta energy: -33.775 Dist. restrs. and SS energy: 12.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -600.147688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.147688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.454514 (E_RNA) where: Base-Base interactions energy: -431.553 where: short stacking energy: -166.004 Base-Backbone interact. energy: -0.003 local terms energy: -168.897976 where: bonds (distance) C4'-P energy: -27.912 bonds (distance) P-C4' energy: -28.745 flat angles C4'-P-C4' energy: -33.821 flat angles P-C4'-P energy: -25.487 tors. eta vs tors. theta energy: -52.934 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: 10 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -602.002400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.002400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.203803 (E_RNA) where: Base-Base interactions energy: -429.584 where: short stacking energy: -167.772 Base-Backbone interact. energy: -0.044 local terms energy: -172.575043 where: bonds (distance) C4'-P energy: -30.069 bonds (distance) P-C4' energy: -33.187 flat angles C4'-P-C4' energy: -31.562 flat angles P-C4'-P energy: -27.456 tors. eta vs tors. theta energy: -50.302 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: 8 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -566.357794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.357794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.639412 (E_RNA) where: Base-Base interactions energy: -405.776 where: short stacking energy: -154.383 Base-Backbone interact. energy: -0.517 local terms energy: -160.346004 where: bonds (distance) C4'-P energy: -29.030 bonds (distance) P-C4' energy: -29.696 flat angles C4'-P-C4' energy: -32.340 flat angles P-C4'-P energy: -21.974 tors. eta vs tors. theta energy: -47.306 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -558.756971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.756971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.858061 (E_RNA) where: Base-Base interactions energy: -401.992 where: short stacking energy: -147.590 Base-Backbone interact. energy: -0.127 local terms energy: -156.738426 where: bonds (distance) C4'-P energy: -25.040 bonds (distance) P-C4' energy: -31.058 flat angles C4'-P-C4' energy: -31.574 flat angles P-C4'-P energy: -22.944 tors. eta vs tors. theta energy: -46.123 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: 2 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -573.431210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.431210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.554861 (E_RNA) where: Base-Base interactions energy: -417.477 where: short stacking energy: -159.644 Base-Backbone interact. energy: -0.003 local terms energy: -156.075634 where: bonds (distance) C4'-P energy: -24.409 bonds (distance) P-C4' energy: -24.536 flat angles C4'-P-C4' energy: -33.599 flat angles P-C4'-P energy: -23.730 tors. eta vs tors. theta energy: -49.802 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -537.656182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.656182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.177661 (E_RNA) where: Base-Base interactions energy: -394.776 where: short stacking energy: -146.409 Base-Backbone interact. energy: 1.467 local terms energy: -147.715898 where: bonds (distance) C4'-P energy: -31.891 bonds (distance) P-C4' energy: -22.709 flat angles C4'-P-C4' energy: -28.936 flat angles P-C4'-P energy: -19.568 tors. eta vs tors. theta energy: -44.612 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.847 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -524.695029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.695029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.192967 (E_RNA) where: Base-Base interactions energy: -383.492 where: short stacking energy: -143.125 Base-Backbone interact. energy: 0.453 local terms energy: -142.154798 where: bonds (distance) C4'-P energy: -19.541 bonds (distance) P-C4' energy: -26.917 flat angles C4'-P-C4' energy: -32.625 flat angles P-C4'-P energy: -20.358 tors. eta vs tors. theta energy: -42.714 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: 9 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -490.812344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.812344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.979575 (E_RNA) where: Base-Base interactions energy: -367.457 where: short stacking energy: -136.714 Base-Backbone interact. energy: -0.346 local terms energy: -124.176408 where: bonds (distance) C4'-P energy: -17.040 bonds (distance) P-C4' energy: -25.726 flat angles C4'-P-C4' energy: -25.210 flat angles P-C4'-P energy: -17.653 tors. eta vs tors. theta energy: -38.547 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: 9, replica: 3 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -411.311333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.311333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.371807 (E_RNA) where: Base-Base interactions energy: -305.471 where: short stacking energy: -113.470 Base-Backbone interact. energy: -1.460 local terms energy: -120.440945 where: bonds (distance) C4'-P energy: -19.890 bonds (distance) P-C4' energy: -22.983 flat angles C4'-P-C4' energy: -25.015 flat angles P-C4'-P energy: -15.853 tors. eta vs tors. theta energy: -36.701 Dist. restrs. and SS energy: 16.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -428.607258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.607258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.754772 (E_RNA) where: Base-Base interactions energy: -314.538 where: short stacking energy: -122.279 Base-Backbone interact. energy: -0.440 local terms energy: -122.777249 where: bonds (distance) C4'-P energy: -19.892 bonds (distance) P-C4' energy: -28.135 flat angles C4'-P-C4' energy: -26.708 flat angles P-C4'-P energy: -13.379 tors. eta vs tors. theta energy: -34.663 Dist. restrs. and SS energy: 9.148 (S_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: 61 Temperature: 0.900000 Total energy: -595.256477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.256477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.369898 (E_RNA) where: Base-Base interactions energy: -435.008 where: short stacking energy: -168.633 Base-Backbone interact. energy: -0.002 local terms energy: -161.987204 where: bonds (distance) C4'-P energy: -21.289 bonds (distance) P-C4' energy: -29.294 flat angles C4'-P-C4' energy: -34.567 flat angles P-C4'-P energy: -28.770 tors. eta vs tors. theta energy: -48.067 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.628 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -581.881675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.881675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.319661 (E_RNA) where: Base-Base interactions energy: -417.550 where: short stacking energy: -157.741 Base-Backbone interact. energy: -0.280 local terms energy: -164.489171 where: bonds (distance) C4'-P energy: -27.814 bonds (distance) P-C4' energy: -28.154 flat angles C4'-P-C4' energy: -32.466 flat angles P-C4'-P energy: -24.576 tors. eta vs tors. theta energy: -51.480 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -563.381769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.381769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.505713 (E_RNA) where: Base-Base interactions energy: -408.127 where: short stacking energy: -148.767 Base-Backbone interact. energy: -1.147 local terms energy: -154.231788 where: bonds (distance) C4'-P energy: -24.321 bonds (distance) P-C4' energy: -23.294 flat angles C4'-P-C4' energy: -35.364 flat angles P-C4'-P energy: -26.258 tors. eta vs tors. theta energy: -44.994 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: 2 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -586.819873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.819873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.912954 (E_RNA) where: Base-Base interactions energy: -424.958 where: short stacking energy: -159.841 Base-Backbone interact. energy: -0.006 local terms energy: -161.949120 where: bonds (distance) C4'-P energy: -27.188 bonds (distance) P-C4' energy: -28.325 flat angles C4'-P-C4' energy: -29.528 flat angles P-C4'-P energy: -25.912 tors. eta vs tors. theta energy: -50.996 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: 4 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -550.259990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.259990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.610474 (E_RNA) where: Base-Base interactions energy: -401.438 where: short stacking energy: -148.373 Base-Backbone interact. energy: -0.003 local terms energy: -149.169549 where: bonds (distance) C4'-P energy: -28.320 bonds (distance) P-C4' energy: -31.250 flat angles C4'-P-C4' energy: -26.028 flat angles P-C4'-P energy: -19.367 tors. eta vs tors. theta energy: -44.205 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: 61 Temperature: 1.150000 Total energy: -541.889517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.889517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.625871 (E_RNA) where: Base-Base interactions energy: -393.852 where: short stacking energy: -146.788 Base-Backbone interact. energy: -0.079 local terms energy: -148.694010 where: bonds (distance) C4'-P energy: -25.869 bonds (distance) P-C4' energy: -29.954 flat angles C4'-P-C4' energy: -28.787 flat angles P-C4'-P energy: -19.272 tors. eta vs tors. theta energy: -44.812 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -535.837713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.837713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.265476 (E_RNA) where: Base-Base interactions energy: -402.058 where: short stacking energy: -154.285 Base-Backbone interact. energy: -0.460 local terms energy: -134.153619 where: bonds (distance) C4'-P energy: -19.986 bonds (distance) P-C4' energy: -24.593 flat angles C4'-P-C4' energy: -29.948 flat angles P-C4'-P energy: -15.896 tors. eta vs tors. theta energy: -43.729 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.406 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -473.539150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.539150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.146564 (E_RNA) where: Base-Base interactions energy: -351.233 where: short stacking energy: -130.154 Base-Backbone interact. energy: 0.695 local terms energy: -126.608457 where: bonds (distance) C4'-P energy: -17.011 bonds (distance) P-C4' energy: -26.122 flat angles C4'-P-C4' energy: -24.724 flat angles P-C4'-P energy: -19.951 tors. eta vs tors. theta energy: -38.801 Dist. restrs. and SS energy: 3.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -409.203694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.203694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.760500 (E_RNA) where: Base-Base interactions energy: -312.529 where: short stacking energy: -112.069 Base-Backbone interact. energy: 1.440 local terms energy: -115.671613 where: bonds (distance) C4'-P energy: -22.371 bonds (distance) P-C4' energy: -19.496 flat angles C4'-P-C4' energy: -25.890 flat angles P-C4'-P energy: -14.453 tors. eta vs tors. theta energy: -33.460 Dist. restrs. and SS energy: 17.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -439.435786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.435786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.296803 (E_RNA) where: Base-Base interactions energy: -320.024 where: short stacking energy: -127.127 Base-Backbone interact. energy: 0.976 local terms energy: -129.594738 where: bonds (distance) C4'-P energy: -19.925 bonds (distance) P-C4' energy: -24.919 flat angles C4'-P-C4' energy: -32.726 flat angles P-C4'-P energy: -11.719 tors. eta vs tors. theta energy: -40.306 Dist. restrs. and SS energy: 7.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.346 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -593.695155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.695155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.034470 (E_RNA) where: Base-Base interactions energy: -427.923 where: short stacking energy: -162.001 Base-Backbone interact. energy: -0.002 local terms energy: -167.133886 where: bonds (distance) C4'-P energy: -25.096 bonds (distance) P-C4' energy: -30.790 flat angles C4'-P-C4' energy: -35.904 flat angles P-C4'-P energy: -25.161 tors. eta vs tors. theta energy: -50.183 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.024 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -589.500647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.500647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.809236 (E_RNA) where: Base-Base interactions energy: -429.886 where: short stacking energy: -164.329 Base-Backbone interact. energy: -0.000 local terms energy: -159.922658 where: bonds (distance) C4'-P energy: -28.447 bonds (distance) P-C4' energy: -28.572 flat angles C4'-P-C4' energy: -28.993 flat angles P-C4'-P energy: -26.425 tors. eta vs tors. theta energy: -47.486 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: 2 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -587.190659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.190659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.433924 (E_RNA) where: Base-Base interactions energy: -430.395 where: short stacking energy: -166.438 Base-Backbone interact. energy: -0.004 local terms energy: -157.035413 where: bonds (distance) C4'-P energy: -26.502 bonds (distance) P-C4' energy: -19.440 flat angles C4'-P-C4' energy: -33.998 flat angles P-C4'-P energy: -25.946 tors. eta vs tors. theta energy: -51.149 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -559.414761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.414761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.849976 (E_RNA) where: Base-Base interactions energy: -411.464 where: short stacking energy: -153.686 Base-Backbone interact. energy: -0.324 local terms energy: -148.061657 where: bonds (distance) C4'-P energy: -23.923 bonds (distance) P-C4' energy: -24.909 flat angles C4'-P-C4' energy: -33.384 flat angles P-C4'-P energy: -18.111 tors. eta vs tors. theta energy: -47.735 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: 7 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -546.827376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.827376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.034556 (E_RNA) where: Base-Base interactions energy: -397.913 where: short stacking energy: -149.038 Base-Backbone interact. energy: -0.281 local terms energy: -148.841326 where: bonds (distance) C4'-P energy: -26.442 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -34.234 flat angles P-C4'-P energy: -17.938 tors. eta vs tors. theta energy: -42.986 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -545.527946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.527946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.023691 (E_RNA) where: Base-Base interactions energy: -405.954 where: short stacking energy: -152.866 Base-Backbone interact. energy: -0.003 local terms energy: -140.066168 where: bonds (distance) C4'-P energy: -15.932 bonds (distance) P-C4' energy: -23.683 flat angles C4'-P-C4' energy: -29.996 flat angles P-C4'-P energy: -22.661 tors. eta vs tors. theta energy: -47.795 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: 7, replica: 1 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -527.811363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.811363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.617121 (E_RNA) where: Base-Base interactions energy: -387.575 where: short stacking energy: -143.535 Base-Backbone interact. energy: -0.135 local terms energy: -140.906375 where: bonds (distance) C4'-P energy: -28.436 bonds (distance) P-C4' energy: -26.142 flat angles C4'-P-C4' energy: -26.706 flat angles P-C4'-P energy: -16.524 tors. eta vs tors. theta energy: -43.098 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -499.295458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.295458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.066741 (E_RNA) where: Base-Base interactions energy: -374.130 where: short stacking energy: -128.131 Base-Backbone interact. energy: 0.222 local terms energy: -126.159035 where: bonds (distance) C4'-P energy: -19.488 bonds (distance) P-C4' energy: -24.470 flat angles C4'-P-C4' energy: -25.786 flat angles P-C4'-P energy: -18.844 tors. eta vs tors. theta energy: -37.572 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -517.646107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.646107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.248084 (E_RNA) where: Base-Base interactions energy: -385.743 where: short stacking energy: -145.596 Base-Backbone interact. energy: -0.015 local terms energy: -134.027378 where: bonds (distance) C4'-P energy: -22.546 bonds (distance) P-C4' energy: -25.540 flat angles C4'-P-C4' energy: -28.834 flat angles P-C4'-P energy: -13.636 tors. eta vs tors. theta energy: -43.471 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.538 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -385.636099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.636099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.577053 (E_RNA) where: Base-Base interactions energy: -289.464 where: short stacking energy: -120.815 Base-Backbone interact. energy: -0.559 local terms energy: -113.554460 where: bonds (distance) C4'-P energy: -23.239 bonds (distance) P-C4' energy: -23.881 flat angles C4'-P-C4' energy: -23.410 flat angles P-C4'-P energy: -12.131 tors. eta vs tors. theta energy: -30.894 Dist. restrs. and SS energy: 17.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -593.297933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.297933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.525079 (E_RNA) where: Base-Base interactions energy: -433.741 where: short stacking energy: -170.521 Base-Backbone interact. energy: -0.005 local terms energy: -162.872140 where: bonds (distance) C4'-P energy: -24.081 bonds (distance) P-C4' energy: -30.565 flat angles C4'-P-C4' energy: -33.782 flat angles P-C4'-P energy: -25.851 tors. eta vs tors. theta energy: -48.593 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.093 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -593.828868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.828868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.293160 (E_RNA) where: Base-Base interactions energy: -432.456 where: short stacking energy: -168.379 Base-Backbone interact. energy: -0.001 local terms energy: -161.836648 where: bonds (distance) C4'-P energy: -27.754 bonds (distance) P-C4' energy: -28.358 flat angles C4'-P-C4' energy: -30.026 flat angles P-C4'-P energy: -23.871 tors. eta vs tors. theta energy: -51.827 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -582.015146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.015146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.218696 (E_RNA) where: Base-Base interactions energy: -424.311 where: short stacking energy: -162.101 Base-Backbone interact. energy: -0.001 local terms energy: -157.907048 where: bonds (distance) C4'-P energy: -20.826 bonds (distance) P-C4' energy: -29.317 flat angles C4'-P-C4' energy: -33.417 flat angles P-C4'-P energy: -23.527 tors. eta vs tors. theta energy: -50.820 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -554.903044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.903044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.090206 (E_RNA) where: Base-Base interactions energy: -414.462 where: short stacking energy: -154.729 Base-Backbone interact. energy: -0.077 local terms energy: -140.551207 where: bonds (distance) C4'-P energy: -29.701 bonds (distance) P-C4' energy: -22.774 flat angles C4'-P-C4' energy: -27.620 flat angles P-C4'-P energy: -14.263 tors. eta vs tors. theta energy: -46.194 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: 7 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -554.207873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.207873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.691913 (E_RNA) where: Base-Base interactions energy: -409.017 where: short stacking energy: -153.581 Base-Backbone interact. energy: -0.153 local terms energy: -145.522197 where: bonds (distance) C4'-P energy: -20.887 bonds (distance) P-C4' energy: -30.108 flat angles C4'-P-C4' energy: -31.197 flat angles P-C4'-P energy: -21.230 tors. eta vs tors. theta energy: -42.100 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: 6, replica: 1 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -551.054988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.054988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.582577 (E_RNA) where: Base-Base interactions energy: -399.306 where: short stacking energy: -149.503 Base-Backbone interact. energy: -0.348 local terms energy: -151.928651 where: bonds (distance) C4'-P energy: -27.929 bonds (distance) P-C4' energy: -24.560 flat angles C4'-P-C4' energy: -32.964 flat angles P-C4'-P energy: -20.089 tors. eta vs tors. theta energy: -46.386 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: 4 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -523.202264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.202264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.635876 (E_RNA) where: Base-Base interactions energy: -394.929 where: short stacking energy: -146.595 Base-Backbone interact. energy: -0.002 local terms energy: -128.705038 where: bonds (distance) C4'-P energy: -19.292 bonds (distance) P-C4' energy: -27.031 flat angles C4'-P-C4' energy: -19.654 flat angles P-C4'-P energy: -20.254 tors. eta vs tors. theta energy: -42.473 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: 5 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -525.233180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.233180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.901803 (E_RNA) where: Base-Base interactions energy: -386.927 where: short stacking energy: -149.323 Base-Backbone interact. energy: -0.001 local terms energy: -139.252304 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -24.654 flat angles C4'-P-C4' energy: -25.788 flat angles P-C4'-P energy: -16.483 tors. eta vs tors. theta energy: -47.071 Dist. restrs. and SS energy: 0.669 (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: 9 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -490.921139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.921139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.547560 (E_RNA) where: Base-Base interactions energy: -358.542 where: short stacking energy: -128.511 Base-Backbone interact. energy: -1.196 local terms energy: -132.809726 where: bonds (distance) C4'-P energy: -23.796 bonds (distance) P-C4' energy: -18.319 flat angles C4'-P-C4' energy: -31.113 flat angles P-C4'-P energy: -20.988 tors. eta vs tors. theta energy: -38.594 Dist. restrs. and SS energy: 1.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -385.518943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.518943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.540837 (E_RNA) where: Base-Base interactions energy: -297.552 where: short stacking energy: -106.090 Base-Backbone interact. energy: 5.131 local terms energy: -111.119660 where: bonds (distance) C4'-P energy: -22.850 bonds (distance) P-C4' energy: -17.993 flat angles C4'-P-C4' energy: -27.873 flat angles P-C4'-P energy: -10.882 tors. eta vs tors. theta energy: -31.521 Dist. restrs. and SS energy: 18.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -597.032222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.032222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.217799 (E_RNA) where: Base-Base interactions energy: -436.204 where: short stacking energy: -169.536 Base-Backbone interact. energy: -0.001 local terms energy: -161.012719 where: bonds (distance) C4'-P energy: -26.693 bonds (distance) P-C4' energy: -24.781 flat angles C4'-P-C4' energy: -31.483 flat angles P-C4'-P energy: -29.036 tors. eta vs tors. theta energy: -49.020 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: 64 Temperature: 0.950000 Total energy: -596.140604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.140604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.219433 (E_RNA) where: Base-Base interactions energy: -429.711 where: short stacking energy: -164.113 Base-Backbone interact. energy: -0.005 local terms energy: -167.811637 where: bonds (distance) C4'-P energy: -25.527 bonds (distance) P-C4' energy: -28.356 flat angles C4'-P-C4' energy: -35.610 flat angles P-C4'-P energy: -25.067 tors. eta vs tors. theta energy: -53.250 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.309 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -584.374776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.374776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.623222 (E_RNA) where: Base-Base interactions energy: -422.011 where: short stacking energy: -158.271 Base-Backbone interact. energy: -0.001 local terms energy: -162.611775 where: bonds (distance) C4'-P energy: -31.997 bonds (distance) P-C4' energy: -26.055 flat angles C4'-P-C4' energy: -30.758 flat angles P-C4'-P energy: -25.443 tors. eta vs tors. theta energy: -48.358 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: 64 Temperature: 1.050000 Total energy: -568.388614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.388614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.705847 (E_RNA) where: Base-Base interactions energy: -410.629 where: short stacking energy: -156.152 Base-Backbone interact. energy: -0.015 local terms energy: -158.061857 where: bonds (distance) C4'-P energy: -22.233 bonds (distance) P-C4' energy: -31.190 flat angles C4'-P-C4' energy: -34.571 flat angles P-C4'-P energy: -23.805 tors. eta vs tors. theta energy: -46.263 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -550.041977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.041977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.652174 (E_RNA) where: Base-Base interactions energy: -387.555 where: short stacking energy: -148.342 Base-Backbone interact. energy: -0.086 local terms energy: -163.011007 where: bonds (distance) C4'-P energy: -26.156 bonds (distance) P-C4' energy: -33.809 flat angles C4'-P-C4' energy: -30.906 flat angles P-C4'-P energy: -24.359 tors. eta vs tors. theta energy: -47.781 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: 6, replica: 7 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -536.578773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.578773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.904596 (E_RNA) where: Base-Base interactions energy: -398.359 where: short stacking energy: -149.020 Base-Backbone interact. energy: -0.092 local terms energy: -138.453078 where: bonds (distance) C4'-P energy: -28.216 bonds (distance) P-C4' energy: -26.250 flat angles C4'-P-C4' energy: -24.050 flat angles P-C4'-P energy: -16.463 tors. eta vs tors. theta energy: -43.473 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -531.880226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.880226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.558392 (E_RNA) where: Base-Base interactions energy: -392.555 where: short stacking energy: -148.983 Base-Backbone interact. energy: -0.880 local terms energy: -139.123334 where: bonds (distance) C4'-P energy: -25.852 bonds (distance) P-C4' energy: -21.373 flat angles C4'-P-C4' energy: -24.670 flat angles P-C4'-P energy: -23.093 tors. eta vs tors. theta energy: -44.135 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: 5 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -529.644471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.644471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.295994 (E_RNA) where: Base-Base interactions energy: -394.582 where: short stacking energy: -150.957 Base-Backbone interact. energy: -0.026 local terms energy: -135.688433 where: bonds (distance) C4'-P energy: -22.814 bonds (distance) P-C4' energy: -19.174 flat angles C4'-P-C4' energy: -28.834 flat angles P-C4'-P energy: -19.754 tors. eta vs tors. theta energy: -45.112 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -487.352322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.352322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.245285 (E_RNA) where: Base-Base interactions energy: -368.847 where: short stacking energy: -135.553 Base-Backbone interact. energy: 1.174 local terms energy: -120.572271 where: bonds (distance) C4'-P energy: -19.473 bonds (distance) P-C4' energy: -19.922 flat angles C4'-P-C4' energy: -25.809 flat angles P-C4'-P energy: -15.145 tors. eta vs tors. theta energy: -40.224 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -356.143006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.143006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.355299 (E_RNA) where: Base-Base interactions energy: -266.362 where: short stacking energy: -92.575 Base-Backbone interact. energy: -1.307 local terms energy: -109.686514 where: bonds (distance) C4'-P energy: -19.520 bonds (distance) P-C4' energy: -18.571 flat angles C4'-P-C4' energy: -25.300 flat angles P-C4'-P energy: -14.980 tors. eta vs tors. theta energy: -31.316 Dist. restrs. and SS energy: 21.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -599.633280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.633280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.113053 (E_RNA) where: Base-Base interactions energy: -438.055 where: short stacking energy: -173.257 Base-Backbone interact. energy: -0.002 local terms energy: -162.056999 where: bonds (distance) C4'-P energy: -24.580 bonds (distance) P-C4' energy: -26.692 flat angles C4'-P-C4' energy: -34.597 flat angles P-C4'-P energy: -24.952 tors. eta vs tors. theta energy: -51.235 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -590.554165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.554165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.775377 (E_RNA) where: Base-Base interactions energy: -425.732 where: short stacking energy: -161.106 Base-Backbone interact. energy: -0.001 local terms energy: -165.042208 where: bonds (distance) C4'-P energy: -29.089 bonds (distance) P-C4' energy: -24.202 flat angles C4'-P-C4' energy: -31.346 flat angles P-C4'-P energy: -28.218 tors. eta vs tors. theta energy: -52.188 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: 6 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -583.877050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.877050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.994605 (E_RNA) where: Base-Base interactions energy: -430.194 where: short stacking energy: -161.456 Base-Backbone interact. energy: -0.001 local terms energy: -154.909542 where: bonds (distance) C4'-P energy: -19.384 bonds (distance) P-C4' energy: -29.934 flat angles C4'-P-C4' energy: -31.357 flat angles P-C4'-P energy: -21.874 tors. eta vs tors. theta energy: -52.359 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.110 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -564.450963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.450963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.751190 (E_RNA) where: Base-Base interactions energy: -423.172 where: short stacking energy: -160.959 Base-Backbone interact. energy: -0.249 local terms energy: -141.396362 where: bonds (distance) C4'-P energy: -28.197 bonds (distance) P-C4' energy: -19.796 flat angles C4'-P-C4' energy: -24.783 flat angles P-C4'-P energy: -23.149 tors. eta vs tors. theta energy: -45.471 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -543.260373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.260373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.866516 (E_RNA) where: Base-Base interactions energy: -393.198 where: short stacking energy: -148.898 Base-Backbone interact. energy: -0.288 local terms energy: -150.380637 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -27.775 flat angles C4'-P-C4' energy: -35.011 flat angles P-C4'-P energy: -16.571 tors. eta vs tors. theta energy: -47.389 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -551.637567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.637567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.775803 (E_RNA) where: Base-Base interactions energy: -416.210 where: short stacking energy: -157.375 Base-Backbone interact. energy: -0.261 local terms energy: -135.304772 where: bonds (distance) C4'-P energy: -20.133 bonds (distance) P-C4' energy: -21.134 flat angles C4'-P-C4' energy: -25.556 flat angles P-C4'-P energy: -21.527 tors. eta vs tors. theta energy: -46.955 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: 7 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -556.530457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.530457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.788441 (E_RNA) where: Base-Base interactions energy: -406.939 where: short stacking energy: -155.055 Base-Backbone interact. energy: -0.011 local terms energy: -151.545633 where: bonds (distance) C4'-P energy: -26.777 bonds (distance) P-C4' energy: -27.186 flat angles C4'-P-C4' energy: -31.587 flat angles P-C4'-P energy: -21.476 tors. eta vs tors. theta energy: -44.520 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.707 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -548.641174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.641174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.050712 (E_RNA) where: Base-Base interactions energy: -415.886 where: short stacking energy: -160.103 Base-Backbone interact. energy: -0.575 local terms energy: -134.400841 where: bonds (distance) C4'-P energy: -20.145 bonds (distance) P-C4' energy: -16.642 flat angles C4'-P-C4' energy: -28.239 flat angles P-C4'-P energy: -22.898 tors. eta vs tors. theta energy: -46.477 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.811 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -499.988873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.988873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.612594 (E_RNA) where: Base-Base interactions energy: -364.822 where: short stacking energy: -135.446 Base-Backbone interact. energy: 2.253 local terms energy: -138.044500 where: bonds (distance) C4'-P energy: -28.089 bonds (distance) P-C4' energy: -21.021 flat angles C4'-P-C4' energy: -25.734 flat angles P-C4'-P energy: -22.451 tors. eta vs tors. theta energy: -40.750 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: 3 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -350.021626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.021626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.422945 (E_RNA) where: Base-Base interactions energy: -260.874 where: short stacking energy: -100.750 Base-Backbone interact. energy: -0.403 local terms energy: -109.146250 where: bonds (distance) C4'-P energy: -24.163 bonds (distance) P-C4' energy: -19.737 flat angles C4'-P-C4' energy: -19.654 flat angles P-C4'-P energy: -19.245 tors. eta vs tors. theta energy: -26.347 Dist. restrs. and SS energy: 20.401 (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: 10 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -597.245093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.245093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.407904 (E_RNA) where: Base-Base interactions energy: -430.641 where: short stacking energy: -165.319 Base-Backbone interact. energy: -0.017 local terms energy: -166.749833 where: bonds (distance) C4'-P energy: -22.663 bonds (distance) P-C4' energy: -32.415 flat angles C4'-P-C4' energy: -31.548 flat angles P-C4'-P energy: -27.664 tors. eta vs tors. theta energy: -52.460 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: 2 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -586.416386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.416386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.671989 (E_RNA) where: Base-Base interactions energy: -423.759 where: short stacking energy: -164.407 Base-Backbone interact. energy: -0.003 local terms energy: -162.910355 where: bonds (distance) C4'-P energy: -31.231 bonds (distance) P-C4' energy: -29.426 flat angles C4'-P-C4' energy: -30.661 flat angles P-C4'-P energy: -19.649 tors. eta vs tors. theta energy: -51.944 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -584.715963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.715963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.857734 (E_RNA) where: Base-Base interactions energy: -431.516 where: short stacking energy: -163.616 Base-Backbone interact. energy: -0.006 local terms energy: -153.419907 where: bonds (distance) C4'-P energy: -29.791 bonds (distance) P-C4' energy: -22.369 flat angles C4'-P-C4' energy: -32.123 flat angles P-C4'-P energy: -22.238 tors. eta vs tors. theta energy: -46.898 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -564.103087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.103087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.417900 (E_RNA) where: Base-Base interactions energy: -414.475 where: short stacking energy: -158.988 Base-Backbone interact. energy: -0.290 local terms energy: -149.970272 where: bonds (distance) C4'-P energy: -25.272 bonds (distance) P-C4' energy: -26.222 flat angles C4'-P-C4' energy: -31.761 flat angles P-C4'-P energy: -18.895 tors. eta vs tors. theta energy: -47.820 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.317 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -565.498723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.498723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.798892 (E_RNA) where: Base-Base interactions energy: -412.038 where: short stacking energy: -157.443 Base-Backbone interact. energy: -0.001 local terms energy: -153.759737 where: bonds (distance) C4'-P energy: -27.466 bonds (distance) P-C4' energy: -25.821 flat angles C4'-P-C4' energy: -30.230 flat angles P-C4'-P energy: -22.212 tors. eta vs tors. theta energy: -48.032 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -545.490032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.490032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.693554 (E_RNA) where: Base-Base interactions energy: -401.959 where: short stacking energy: -153.461 Base-Backbone interact. energy: -0.497 local terms energy: -143.349283 where: bonds (distance) C4'-P energy: -26.595 bonds (distance) P-C4' energy: -22.038 flat angles C4'-P-C4' energy: -27.398 flat angles P-C4'-P energy: -17.789 tors. eta vs tors. theta energy: -49.530 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -553.314026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.314026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.837401 (E_RNA) where: Base-Base interactions energy: -409.161 where: short stacking energy: -158.406 Base-Backbone interact. energy: -0.006 local terms energy: -144.670628 where: bonds (distance) C4'-P energy: -25.100 bonds (distance) P-C4' energy: -22.495 flat angles C4'-P-C4' energy: -28.041 flat angles P-C4'-P energy: -20.966 tors. eta vs tors. theta energy: -48.068 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -551.869250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.869250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.196579 (E_RNA) where: Base-Base interactions energy: -407.983 where: short stacking energy: -160.954 Base-Backbone interact. energy: -0.157 local terms energy: -146.172253 where: bonds (distance) C4'-P energy: -14.708 bonds (distance) P-C4' energy: -21.576 flat angles C4'-P-C4' energy: -32.381 flat angles P-C4'-P energy: -26.360 tors. eta vs tors. theta energy: -51.148 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.116 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -482.532853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.532853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.280808 (E_RNA) where: Base-Base interactions energy: -347.967 where: short stacking energy: -123.176 Base-Backbone interact. energy: 0.576 local terms energy: -139.889804 where: bonds (distance) C4'-P energy: -21.478 bonds (distance) P-C4' energy: -26.717 flat angles C4'-P-C4' energy: -31.529 flat angles P-C4'-P energy: -21.029 tors. eta vs tors. theta energy: -39.138 Dist. restrs. and SS energy: 4.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -362.017106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.017106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.523689 (E_RNA) where: Base-Base interactions energy: -262.019 where: short stacking energy: -96.898 Base-Backbone interact. energy: -0.781 local terms energy: -121.723527 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -23.062 flat angles C4'-P-C4' energy: -27.289 flat angles P-C4'-P energy: -15.963 tors. eta vs tors. theta energy: -30.338 Dist. restrs. and SS energy: 22.507 (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: 10 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -592.041586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.041586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.190893 (E_RNA) where: Base-Base interactions energy: -427.598 where: short stacking energy: -163.618 Base-Backbone interact. energy: -0.001 local terms energy: -164.592260 where: bonds (distance) C4'-P energy: -23.974 bonds (distance) P-C4' energy: -29.549 flat angles C4'-P-C4' energy: -33.755 flat angles P-C4'-P energy: -25.360 tors. eta vs tors. theta energy: -51.953 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: 6 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -598.414566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.414566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.640991 (E_RNA) where: Base-Base interactions energy: -427.204 where: short stacking energy: -160.515 Base-Backbone interact. energy: -0.002 local terms energy: -175.051633 where: bonds (distance) C4'-P energy: -29.598 bonds (distance) P-C4' energy: -32.797 flat angles C4'-P-C4' energy: -36.002 flat angles P-C4'-P energy: -26.370 tors. eta vs tors. theta energy: -50.285 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.617 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -584.231954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.231954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.711388 (E_RNA) where: Base-Base interactions energy: -418.795 where: short stacking energy: -161.775 Base-Backbone interact. energy: -0.001 local terms energy: -165.915599 where: bonds (distance) C4'-P energy: -26.981 bonds (distance) P-C4' energy: -28.736 flat angles C4'-P-C4' energy: -33.644 flat angles P-C4'-P energy: -24.220 tors. eta vs tors. theta energy: -52.334 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: 4, replica: 4 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -567.693811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.693811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.887873 (E_RNA) where: Base-Base interactions energy: -420.049 where: short stacking energy: -156.234 Base-Backbone interact. energy: -0.002 local terms energy: -147.837439 where: bonds (distance) C4'-P energy: -23.680 bonds (distance) P-C4' energy: -25.773 flat angles C4'-P-C4' energy: -28.138 flat angles P-C4'-P energy: -22.038 tors. eta vs tors. theta energy: -48.207 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: 8 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -592.443134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.443134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.500409 (E_RNA) where: Base-Base interactions energy: -423.905 where: short stacking energy: -163.191 Base-Backbone interact. energy: -0.124 local terms energy: -168.471294 where: bonds (distance) C4'-P energy: -30.141 bonds (distance) P-C4' energy: -29.342 flat angles C4'-P-C4' energy: -33.401 flat angles P-C4'-P energy: -24.548 tors. eta vs tors. theta energy: -51.038 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: 5 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -544.912063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.912063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.406632 (E_RNA) where: Base-Base interactions energy: -409.970 where: short stacking energy: -153.909 Base-Backbone interact. energy: -0.004 local terms energy: -135.614191 where: bonds (distance) C4'-P energy: -20.945 bonds (distance) P-C4' energy: -19.851 flat angles C4'-P-C4' energy: -21.317 flat angles P-C4'-P energy: -26.998 tors. eta vs tors. theta energy: -46.503 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.182 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -535.894380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.894380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.615512 (E_RNA) where: Base-Base interactions energy: -399.783 where: short stacking energy: -150.180 Base-Backbone interact. energy: -0.170 local terms energy: -138.389371 where: bonds (distance) C4'-P energy: -15.200 bonds (distance) P-C4' energy: -23.702 flat angles C4'-P-C4' energy: -32.448 flat angles P-C4'-P energy: -18.256 tors. eta vs tors. theta energy: -48.783 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.726 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -551.841210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.841210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.017590 (E_RNA) where: Base-Base interactions energy: -407.332 where: short stacking energy: -154.991 Base-Backbone interact. energy: -0.007 local terms energy: -144.679050 where: bonds (distance) C4'-P energy: -22.832 bonds (distance) P-C4' energy: -28.100 flat angles C4'-P-C4' energy: -28.152 flat angles P-C4'-P energy: -19.729 tors. eta vs tors. theta energy: -45.866 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -477.100428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.100428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.318047 (E_RNA) where: Base-Base interactions energy: -355.011 where: short stacking energy: -131.757 Base-Backbone interact. energy: 2.519 local terms energy: -127.825907 where: bonds (distance) C4'-P energy: -20.207 bonds (distance) P-C4' energy: -27.035 flat angles C4'-P-C4' energy: -28.818 flat angles P-C4'-P energy: -14.192 tors. eta vs tors. theta energy: -37.574 Dist. restrs. and SS energy: 3.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -369.204166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.204166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.627561 (E_RNA) where: Base-Base interactions energy: -286.548 where: short stacking energy: -117.272 Base-Backbone interact. energy: -0.134 local terms energy: -98.945879 where: bonds (distance) C4'-P energy: -15.966 bonds (distance) P-C4' energy: -20.877 flat angles C4'-P-C4' energy: -20.307 flat angles P-C4'-P energy: -10.200 tors. eta vs tors. theta energy: -31.596 Dist. restrs. and SS energy: 16.423 (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: 6 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -606.517089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.517089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.577095 (E_RNA) where: Base-Base interactions energy: -440.433 where: short stacking energy: -171.466 Base-Backbone interact. energy: -0.001 local terms energy: -166.418565 where: bonds (distance) C4'-P energy: -26.959 bonds (distance) P-C4' energy: -28.787 flat angles C4'-P-C4' energy: -33.471 flat angles P-C4'-P energy: -27.328 tors. eta vs tors. theta energy: -49.873 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -594.085939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.085939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.184779 (E_RNA) where: Base-Base interactions energy: -431.028 where: short stacking energy: -163.353 Base-Backbone interact. energy: -0.013 local terms energy: -163.143517 where: bonds (distance) C4'-P energy: -25.290 bonds (distance) P-C4' energy: -30.551 flat angles C4'-P-C4' energy: -34.730 flat angles P-C4'-P energy: -20.307 tors. eta vs tors. theta energy: -52.266 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: 68 Temperature: 1.000000 Total energy: -587.656054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.656054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.750734 (E_RNA) where: Base-Base interactions energy: -428.330 where: short stacking energy: -167.585 Base-Backbone interact. energy: -0.001 local terms energy: -159.420179 where: bonds (distance) C4'-P energy: -22.477 bonds (distance) P-C4' energy: -26.827 flat angles C4'-P-C4' energy: -32.852 flat angles P-C4'-P energy: -26.185 tors. eta vs tors. theta energy: -51.078 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: 68 Temperature: 1.050000 Total energy: -572.390902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.390902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.780310 (E_RNA) where: Base-Base interactions energy: -418.725 where: short stacking energy: -158.547 Base-Backbone interact. energy: -0.039 local terms energy: -154.016213 where: bonds (distance) C4'-P energy: -22.031 bonds (distance) P-C4' energy: -26.860 flat angles C4'-P-C4' energy: -29.634 flat angles P-C4'-P energy: -24.634 tors. eta vs tors. theta energy: -50.858 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: 5 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -573.911458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.911458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.157930 (E_RNA) where: Base-Base interactions energy: -423.003 where: short stacking energy: -165.920 Base-Backbone interact. energy: -0.001 local terms energy: -151.154837 where: bonds (distance) C4'-P energy: -28.928 bonds (distance) P-C4' energy: -20.973 flat angles C4'-P-C4' energy: -32.395 flat angles P-C4'-P energy: -22.198 tors. eta vs tors. theta energy: -46.660 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: 8 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -562.592684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.592684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.902005 (E_RNA) where: Base-Base interactions energy: -413.981 where: short stacking energy: -154.996 Base-Backbone interact. energy: -0.001 local terms energy: -150.236776 where: bonds (distance) C4'-P energy: -21.838 bonds (distance) P-C4' energy: -28.407 flat angles C4'-P-C4' energy: -29.821 flat angles P-C4'-P energy: -22.446 tors. eta vs tors. theta energy: -47.724 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.316 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -561.857344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.857344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.576618 (E_RNA) where: Base-Base interactions energy: -408.387 where: short stacking energy: -162.613 Base-Backbone interact. energy: -0.000 local terms energy: -154.321475 where: bonds (distance) C4'-P energy: -28.056 bonds (distance) P-C4' energy: -29.013 flat angles C4'-P-C4' energy: -27.151 flat angles P-C4'-P energy: -20.618 tors. eta vs tors. theta energy: -49.484 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -538.740121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.740121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.495617 (E_RNA) where: Base-Base interactions energy: -393.897 where: short stacking energy: -149.078 Base-Backbone interact. energy: -0.052 local terms energy: -146.426739 where: bonds (distance) C4'-P energy: -24.066 bonds (distance) P-C4' energy: -24.912 flat angles C4'-P-C4' energy: -25.911 flat angles P-C4'-P energy: -23.234 tors. eta vs tors. theta energy: -48.303 Dist. restrs. and SS energy: 0.755 (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: 9 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -461.414670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.414670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.900146 (E_RNA) where: Base-Base interactions energy: -346.541 where: short stacking energy: -126.244 Base-Backbone interact. energy: 1.042 local terms energy: -119.401312 where: bonds (distance) C4'-P energy: -18.210 bonds (distance) P-C4' energy: -20.363 flat angles C4'-P-C4' energy: -27.242 flat angles P-C4'-P energy: -16.048 tors. eta vs tors. theta energy: -37.538 Dist. restrs. and SS energy: 3.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -377.031652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.031652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.522917 (E_RNA) where: Base-Base interactions energy: -285.282 where: short stacking energy: -119.943 Base-Backbone interact. energy: -0.065 local terms energy: -123.285749 where: bonds (distance) C4'-P energy: -17.487 bonds (distance) P-C4' energy: -25.121 flat angles C4'-P-C4' energy: -21.010 flat angles P-C4'-P energy: -20.335 tors. eta vs tors. theta energy: -39.333 Dist. restrs. and SS energy: 31.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -604.693010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.693010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.904279 (E_RNA) where: Base-Base interactions energy: -433.823 where: short stacking energy: -165.964 Base-Backbone interact. energy: -0.007 local terms energy: -171.073821 where: bonds (distance) C4'-P energy: -31.289 bonds (distance) P-C4' energy: -32.605 flat angles C4'-P-C4' energy: -31.331 flat angles P-C4'-P energy: -24.819 tors. eta vs tors. theta energy: -51.029 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: 10 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -590.512024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.512024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.888089 (E_RNA) where: Base-Base interactions energy: -427.698 where: short stacking energy: -166.611 Base-Backbone interact. energy: -0.000 local terms energy: -163.189491 where: bonds (distance) C4'-P energy: -26.729 bonds (distance) P-C4' energy: -31.376 flat angles C4'-P-C4' energy: -31.465 flat angles P-C4'-P energy: -26.644 tors. eta vs tors. theta energy: -46.976 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -595.424540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.424540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.618274 (E_RNA) where: Base-Base interactions energy: -428.991 where: short stacking energy: -163.732 Base-Backbone interact. energy: -0.018 local terms energy: -166.609544 where: bonds (distance) C4'-P energy: -28.830 bonds (distance) P-C4' energy: -30.149 flat angles C4'-P-C4' energy: -33.845 flat angles P-C4'-P energy: -22.858 tors. eta vs tors. theta energy: -50.928 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -574.421169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.421169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.859691 (E_RNA) where: Base-Base interactions energy: -416.641 where: short stacking energy: -156.667 Base-Backbone interact. energy: -0.000 local terms energy: -158.218759 where: bonds (distance) C4'-P energy: -26.588 bonds (distance) P-C4' energy: -24.994 flat angles C4'-P-C4' energy: -31.756 flat angles P-C4'-P energy: -27.237 tors. eta vs tors. theta energy: -47.644 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -568.612688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.612688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.757049 (E_RNA) where: Base-Base interactions energy: -421.273 where: short stacking energy: -161.725 Base-Backbone interact. energy: -0.002 local terms energy: -147.482446 where: bonds (distance) C4'-P energy: -22.484 bonds (distance) P-C4' energy: -24.593 flat angles C4'-P-C4' energy: -27.891 flat angles P-C4'-P energy: -24.085 tors. eta vs tors. theta energy: -48.429 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -568.615082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.615082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.067003 (E_RNA) where: Base-Base interactions energy: -413.650 where: short stacking energy: -159.977 Base-Backbone interact. energy: -0.123 local terms energy: -155.294208 where: bonds (distance) C4'-P energy: -18.195 bonds (distance) P-C4' energy: -30.620 flat angles C4'-P-C4' energy: -32.442 flat angles P-C4'-P energy: -22.712 tors. eta vs tors. theta energy: -51.326 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -545.467755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.467755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.045597 (E_RNA) where: Base-Base interactions energy: -401.036 where: short stacking energy: -153.464 Base-Backbone interact. energy: -0.021 local terms energy: -150.181241 where: bonds (distance) C4'-P energy: -22.185 bonds (distance) P-C4' energy: -26.358 flat angles C4'-P-C4' energy: -29.892 flat angles P-C4'-P energy: -22.381 tors. eta vs tors. theta energy: -49.365 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.193 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -538.469568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.469568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.702891 (E_RNA) where: Base-Base interactions energy: -392.751 where: short stacking energy: -147.722 Base-Backbone interact. energy: -0.072 local terms energy: -147.998384 where: bonds (distance) C4'-P energy: -24.336 bonds (distance) P-C4' energy: -28.456 flat angles C4'-P-C4' energy: -29.211 flat angles P-C4'-P energy: -17.673 tors. eta vs tors. theta energy: -48.321 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.118 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -483.284423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.284423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.257178 (E_RNA) where: Base-Base interactions energy: -357.508 where: short stacking energy: -128.817 Base-Backbone interact. energy: 0.283 local terms energy: -128.188369 where: bonds (distance) C4'-P energy: -21.203 bonds (distance) P-C4' energy: -22.140 flat angles C4'-P-C4' energy: -23.372 flat angles P-C4'-P energy: -20.094 tors. eta vs tors. theta energy: -41.380 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.156 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -398.107225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.107225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.651780 (E_RNA) where: Base-Base interactions energy: -295.122 where: short stacking energy: -124.296 Base-Backbone interact. energy: -0.318 local terms energy: -126.212241 where: bonds (distance) C4'-P energy: -22.724 bonds (distance) P-C4' energy: -18.663 flat angles C4'-P-C4' energy: -29.360 flat angles P-C4'-P energy: -17.335 tors. eta vs tors. theta energy: -38.130 Dist. restrs. and SS energy: 23.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -594.001719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.001719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.210822 (E_RNA) where: Base-Base interactions energy: -435.608 where: short stacking energy: -166.426 Base-Backbone interact. energy: -0.003 local terms energy: -158.599473 where: bonds (distance) C4'-P energy: -22.437 bonds (distance) P-C4' energy: -30.999 flat angles C4'-P-C4' energy: -29.890 flat angles P-C4'-P energy: -26.168 tors. eta vs tors. theta energy: -49.104 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: 6 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -598.820797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.820797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.905446 (E_RNA) where: Base-Base interactions energy: -437.522 where: short stacking energy: -164.196 Base-Backbone interact. energy: -0.575 local terms energy: -160.809101 where: bonds (distance) C4'-P energy: -23.830 bonds (distance) P-C4' energy: -30.907 flat angles C4'-P-C4' energy: -32.751 flat angles P-C4'-P energy: -20.924 tors. eta vs tors. theta energy: -52.397 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: 2 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -589.162847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.162847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.450607 (E_RNA) where: Base-Base interactions energy: -416.460 where: short stacking energy: -161.786 Base-Backbone interact. energy: -0.003 local terms energy: -172.987784 where: bonds (distance) C4'-P energy: -28.679 bonds (distance) P-C4' energy: -32.124 flat angles C4'-P-C4' energy: -33.434 flat angles P-C4'-P energy: -26.330 tors. eta vs tors. theta energy: -52.421 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -570.948081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.948081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.230905 (E_RNA) where: Base-Base interactions energy: -423.208 where: short stacking energy: -162.767 Base-Backbone interact. energy: -0.002 local terms energy: -148.021724 where: bonds (distance) C4'-P energy: -26.934 bonds (distance) P-C4' energy: -23.875 flat angles C4'-P-C4' energy: -32.375 flat angles P-C4'-P energy: -15.587 tors. eta vs tors. theta energy: -49.251 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -574.302987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.302987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.736132 (E_RNA) where: Base-Base interactions energy: -424.646 where: short stacking energy: -159.347 Base-Backbone interact. energy: -0.004 local terms energy: -150.085552 where: bonds (distance) C4'-P energy: -22.390 bonds (distance) P-C4' energy: -20.060 flat angles C4'-P-C4' energy: -34.259 flat angles P-C4'-P energy: -20.660 tors. eta vs tors. theta energy: -52.716 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: 4 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -574.132616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.132616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.455573 (E_RNA) where: Base-Base interactions energy: -409.604 where: short stacking energy: -153.542 Base-Backbone interact. energy: -0.157 local terms energy: -164.694445 where: bonds (distance) C4'-P energy: -29.078 bonds (distance) P-C4' energy: -29.131 flat angles C4'-P-C4' energy: -31.870 flat angles P-C4'-P energy: -24.786 tors. eta vs tors. theta energy: -49.829 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: 7, replica: 1 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -544.443483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.443483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.959636 (E_RNA) where: Base-Base interactions energy: -395.814 where: short stacking energy: -152.643 Base-Backbone interact. energy: -0.005 local terms energy: -149.983504 where: bonds (distance) C4'-P energy: -26.881 bonds (distance) P-C4' energy: -29.738 flat angles C4'-P-C4' energy: -26.988 flat angles P-C4'-P energy: -21.717 tors. eta vs tors. theta energy: -44.659 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.843 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -527.836989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.836989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.294082 (E_RNA) where: Base-Base interactions energy: -392.282 where: short stacking energy: -153.171 Base-Backbone interact. energy: -0.283 local terms energy: -136.729604 where: bonds (distance) C4'-P energy: -24.271 bonds (distance) P-C4' energy: -16.644 flat angles C4'-P-C4' energy: -29.492 flat angles P-C4'-P energy: -20.171 tors. eta vs tors. theta energy: -46.151 Dist. restrs. and SS energy: 1.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -473.328010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.328010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.402091 (E_RNA) where: Base-Base interactions energy: -360.286 where: short stacking energy: -129.579 Base-Backbone interact. energy: 1.002 local terms energy: -115.693352 where: bonds (distance) C4'-P energy: -16.874 bonds (distance) P-C4' energy: -19.382 flat angles C4'-P-C4' energy: -23.831 flat angles P-C4'-P energy: -20.080 tors. eta vs tors. theta energy: -35.526 Dist. restrs. and SS energy: 1.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.575 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -445.857840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.857840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.646821 (E_RNA) where: Base-Base interactions energy: -354.560 where: short stacking energy: -140.712 Base-Backbone interact. energy: 0.308 local terms energy: -115.394363 where: bonds (distance) C4'-P energy: -19.031 bonds (distance) P-C4' energy: -8.663 flat angles C4'-P-C4' energy: -27.073 flat angles P-C4'-P energy: -18.142 tors. eta vs tors. theta energy: -42.486 Dist. restrs. and SS energy: 23.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -597.894362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.894362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.298451 (E_RNA) where: Base-Base interactions energy: -432.786 where: short stacking energy: -171.354 Base-Backbone interact. energy: -0.005 local terms energy: -165.508146 where: bonds (distance) C4'-P energy: -26.620 bonds (distance) P-C4' energy: -27.132 flat angles C4'-P-C4' energy: -35.223 flat angles P-C4'-P energy: -27.735 tors. eta vs tors. theta energy: -48.797 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: 6 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -593.388120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.388120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.527272 (E_RNA) where: Base-Base interactions energy: -422.491 where: short stacking energy: -166.371 Base-Backbone interact. energy: -0.002 local terms energy: -171.034452 where: bonds (distance) C4'-P energy: -29.394 bonds (distance) P-C4' energy: -28.216 flat angles C4'-P-C4' energy: -34.548 flat angles P-C4'-P energy: -28.476 tors. eta vs tors. theta energy: -50.401 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -586.393014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.393014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.803440 (E_RNA) where: Base-Base interactions energy: -432.579 where: short stacking energy: -170.738 Base-Backbone interact. energy: -0.000 local terms energy: -154.224065 where: bonds (distance) C4'-P energy: -21.193 bonds (distance) P-C4' energy: -23.815 flat angles C4'-P-C4' energy: -34.929 flat angles P-C4'-P energy: -24.418 tors. eta vs tors. theta energy: -49.869 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -583.051872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.051872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.441502 (E_RNA) where: Base-Base interactions energy: -425.353 where: short stacking energy: -162.013 Base-Backbone interact. energy: -0.157 local terms energy: -157.932058 where: bonds (distance) C4'-P energy: -26.050 bonds (distance) P-C4' energy: -28.798 flat angles C4'-P-C4' energy: -30.705 flat angles P-C4'-P energy: -24.219 tors. eta vs tors. theta energy: -48.160 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: 71 Temperature: 1.100000 Total energy: -558.649198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.649198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.193767 (E_RNA) where: Base-Base interactions energy: -413.661 where: short stacking energy: -160.360 Base-Backbone interact. energy: -0.001 local terms energy: -145.942095 where: bonds (distance) C4'-P energy: -24.987 bonds (distance) P-C4' energy: -22.909 flat angles C4'-P-C4' energy: -27.871 flat angles P-C4'-P energy: -23.643 tors. eta vs tors. theta energy: -46.532 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.410 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -546.227760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.227760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.665930 (E_RNA) where: Base-Base interactions energy: -408.974 where: short stacking energy: -151.870 Base-Backbone interact. energy: -0.037 local terms energy: -137.654657 where: bonds (distance) C4'-P energy: -19.219 bonds (distance) P-C4' energy: -19.860 flat angles C4'-P-C4' energy: -28.501 flat angles P-C4'-P energy: -21.940 tors. eta vs tors. theta energy: -48.134 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -552.945786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.945786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.026574 (E_RNA) where: Base-Base interactions energy: -398.551 where: short stacking energy: -161.830 Base-Backbone interact. energy: -0.001 local terms energy: -155.474495 where: bonds (distance) C4'-P energy: -23.782 bonds (distance) P-C4' energy: -26.169 flat angles C4'-P-C4' energy: -31.948 flat angles P-C4'-P energy: -24.512 tors. eta vs tors. theta energy: -49.063 Dist. restrs. and SS energy: 1.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -529.139384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.139384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.747455 (E_RNA) where: Base-Base interactions energy: -396.202 where: short stacking energy: -151.273 Base-Backbone interact. energy: -0.036 local terms energy: -133.509494 where: bonds (distance) C4'-P energy: -24.629 bonds (distance) P-C4' energy: -19.074 flat angles C4'-P-C4' energy: -24.103 flat angles P-C4'-P energy: -17.568 tors. eta vs tors. theta energy: -48.135 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -493.307025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.307025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.509397 (E_RNA) where: Base-Base interactions energy: -365.960 where: short stacking energy: -138.947 Base-Backbone interact. energy: -0.281 local terms energy: -130.713737 where: bonds (distance) C4'-P energy: -16.918 bonds (distance) P-C4' energy: -22.157 flat angles C4'-P-C4' energy: -33.308 flat angles P-C4'-P energy: -20.332 tors. eta vs tors. theta energy: -37.999 Dist. restrs. and SS energy: 3.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.445 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -455.653423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.653423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.969370 (E_RNA) where: Base-Base interactions energy: -343.953 where: short stacking energy: -131.700 Base-Backbone interact. energy: -0.009 local terms energy: -144.007528 where: bonds (distance) C4'-P energy: -29.143 bonds (distance) P-C4' energy: -28.733 flat angles C4'-P-C4' energy: -25.100 flat angles P-C4'-P energy: -20.766 tors. eta vs tors. theta energy: -40.266 Dist. restrs. and SS energy: 32.316 (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: 6 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -599.008224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.008224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.277789 (E_RNA) where: Base-Base interactions energy: -428.474 where: short stacking energy: -164.268 Base-Backbone interact. energy: -0.001 local terms energy: -170.803004 where: bonds (distance) C4'-P energy: -29.099 bonds (distance) P-C4' energy: -33.092 flat angles C4'-P-C4' energy: -34.009 flat angles P-C4'-P energy: -23.093 tors. eta vs tors. theta energy: -51.510 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: 10 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -592.480661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.480661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.569012 (E_RNA) where: Base-Base interactions energy: -431.534 where: short stacking energy: -163.469 Base-Backbone interact. energy: -0.003 local terms energy: -161.032217 where: bonds (distance) C4'-P energy: -28.795 bonds (distance) P-C4' energy: -30.906 flat angles C4'-P-C4' energy: -30.120 flat angles P-C4'-P energy: -20.621 tors. eta vs tors. theta energy: -50.590 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: 7 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -590.549989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.549989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.151349 (E_RNA) where: Base-Base interactions energy: -420.177 where: short stacking energy: -161.408 Base-Backbone interact. energy: -0.000 local terms energy: -170.974254 where: bonds (distance) C4'-P energy: -28.486 bonds (distance) P-C4' energy: -32.638 flat angles C4'-P-C4' energy: -33.614 flat angles P-C4'-P energy: -25.154 tors. eta vs tors. theta energy: -51.082 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: 4, replica: 2 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -577.064826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.064826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.402466 (E_RNA) where: Base-Base interactions energy: -417.522 where: short stacking energy: -159.630 Base-Backbone interact. energy: -0.241 local terms energy: -159.639768 where: bonds (distance) C4'-P energy: -29.334 bonds (distance) P-C4' energy: -26.386 flat angles C4'-P-C4' energy: -31.978 flat angles P-C4'-P energy: -24.335 tors. eta vs tors. theta energy: -47.607 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -557.592781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.592781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.055784 (E_RNA) where: Base-Base interactions energy: -407.545 where: short stacking energy: -152.479 Base-Backbone interact. energy: -0.025 local terms energy: -150.805145 where: bonds (distance) C4'-P energy: -26.889 bonds (distance) P-C4' energy: -29.495 flat angles C4'-P-C4' energy: -26.029 flat angles P-C4'-P energy: -19.593 tors. eta vs tors. theta energy: -48.798 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.319 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -538.116999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.116999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.462064 (E_RNA) where: Base-Base interactions energy: -414.784 where: short stacking energy: -156.859 Base-Backbone interact. energy: -0.027 local terms energy: -123.650711 where: bonds (distance) C4'-P energy: -14.037 bonds (distance) P-C4' energy: -16.370 flat angles C4'-P-C4' energy: -26.595 flat angles P-C4'-P energy: -21.003 tors. eta vs tors. theta energy: -45.645 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -542.476892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.476892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.049973 (E_RNA) where: Base-Base interactions energy: -399.663 where: short stacking energy: -155.525 Base-Backbone interact. energy: -0.002 local terms energy: -143.385874 where: bonds (distance) C4'-P energy: -20.893 bonds (distance) P-C4' energy: -30.388 flat angles C4'-P-C4' energy: -27.229 flat angles P-C4'-P energy: -18.122 tors. eta vs tors. theta energy: -46.754 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -531.669636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.669636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.247196 (E_RNA) where: Base-Base interactions energy: -392.924 where: short stacking energy: -146.306 Base-Backbone interact. energy: -0.006 local terms energy: -139.317361 where: bonds (distance) C4'-P energy: -21.082 bonds (distance) P-C4' energy: -23.089 flat angles C4'-P-C4' energy: -22.478 flat angles P-C4'-P energy: -25.010 tors. eta vs tors. theta energy: -47.658 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -466.708516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.708516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.746955 (E_RNA) where: Base-Base interactions energy: -356.203 where: short stacking energy: -137.354 Base-Backbone interact. energy: -0.022 local terms energy: -135.521923 where: bonds (distance) C4'-P energy: -19.578 bonds (distance) P-C4' energy: -25.534 flat angles C4'-P-C4' energy: -29.464 flat angles P-C4'-P energy: -18.070 tors. eta vs tors. theta energy: -42.875 Dist. restrs. and SS energy: 25.038 (S_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: -488.863519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.863519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.134995 (E_RNA) where: Base-Base interactions energy: -374.212 where: short stacking energy: -135.119 Base-Backbone interact. energy: 1.713 local terms energy: -119.296099 where: bonds (distance) C4'-P energy: -19.434 bonds (distance) P-C4' energy: -17.203 flat angles C4'-P-C4' energy: -26.995 flat angles P-C4'-P energy: -15.745 tors. eta vs tors. theta energy: -39.920 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.660 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -602.132780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.132780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.543281 (E_RNA) where: Base-Base interactions energy: -434.475 where: short stacking energy: -169.629 Base-Backbone interact. energy: -0.000 local terms energy: -168.067981 where: bonds (distance) C4'-P energy: -28.550 bonds (distance) P-C4' energy: -33.293 flat angles C4'-P-C4' energy: -33.460 flat angles P-C4'-P energy: -22.793 tors. eta vs tors. theta energy: -49.972 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: 2, replica: 7 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -581.947040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.947040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.051585 (E_RNA) where: Base-Base interactions energy: -428.984 where: short stacking energy: -167.007 Base-Backbone interact. energy: -0.240 local terms energy: -152.827001 where: bonds (distance) C4'-P energy: -22.081 bonds (distance) P-C4' energy: -28.261 flat angles C4'-P-C4' energy: -30.206 flat angles P-C4'-P energy: -23.117 tors. eta vs tors. theta energy: -49.161 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -584.105933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.105933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.487755 (E_RNA) where: Base-Base interactions energy: -426.420 where: short stacking energy: -160.063 Base-Backbone interact. energy: -0.001 local terms energy: -158.066676 where: bonds (distance) C4'-P energy: -26.010 bonds (distance) P-C4' energy: -28.399 flat angles C4'-P-C4' energy: -28.618 flat angles P-C4'-P energy: -24.914 tors. eta vs tors. theta energy: -50.126 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -588.957818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.957818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.248244 (E_RNA) where: Base-Base interactions energy: -426.527 where: short stacking energy: -168.098 Base-Backbone interact. energy: -0.281 local terms energy: -162.440301 where: bonds (distance) C4'-P energy: -26.309 bonds (distance) P-C4' energy: -27.968 flat angles C4'-P-C4' energy: -34.619 flat angles P-C4'-P energy: -22.218 tors. eta vs tors. theta energy: -51.327 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: 1 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -554.410038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.410038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.504644 (E_RNA) where: Base-Base interactions energy: -410.147 where: short stacking energy: -149.671 Base-Backbone interact. energy: -0.011 local terms energy: -146.471913 where: bonds (distance) C4'-P energy: -23.181 bonds (distance) P-C4' energy: -26.004 flat angles C4'-P-C4' energy: -30.778 flat angles P-C4'-P energy: -17.452 tors. eta vs tors. theta energy: -49.057 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.125 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -564.286195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.286195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.397930 (E_RNA) where: Base-Base interactions energy: -424.408 where: short stacking energy: -158.645 Base-Backbone interact. energy: 0.430 local terms energy: -140.419393 where: bonds (distance) C4'-P energy: -19.405 bonds (distance) P-C4' energy: -19.616 flat angles C4'-P-C4' energy: -27.991 flat angles P-C4'-P energy: -22.478 tors. eta vs tors. theta energy: -50.928 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -522.186597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.186597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.516347 (E_RNA) where: Base-Base interactions energy: -394.793 where: short stacking energy: -144.367 Base-Backbone interact. energy: -0.240 local terms energy: -127.483885 where: bonds (distance) C4'-P energy: -19.480 bonds (distance) P-C4' energy: -18.600 flat angles C4'-P-C4' energy: -25.470 flat angles P-C4'-P energy: -19.843 tors. eta vs tors. theta energy: -44.092 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: 8, replica: 4 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -548.843901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.843901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.122960 (E_RNA) where: Base-Base interactions energy: -406.027 where: short stacking energy: -150.820 Base-Backbone interact. energy: -0.001 local terms energy: -143.094257 where: bonds (distance) C4'-P energy: -19.160 bonds (distance) P-C4' energy: -23.638 flat angles C4'-P-C4' energy: -31.057 flat angles P-C4'-P energy: -22.916 tors. eta vs tors. theta energy: -46.323 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: 3 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -485.542747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.542747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.384749 (E_RNA) where: Base-Base interactions energy: -379.587 where: short stacking energy: -147.085 Base-Backbone interact. energy: -0.241 local terms energy: -128.556990 where: bonds (distance) C4'-P energy: -19.321 bonds (distance) P-C4' energy: -16.340 flat angles C4'-P-C4' energy: -27.325 flat angles P-C4'-P energy: -22.746 tors. eta vs tors. theta energy: -42.824 Dist. restrs. and SS energy: 22.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -461.001805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.001805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.809385 (E_RNA) where: Base-Base interactions energy: -340.459 where: short stacking energy: -118.746 Base-Backbone interact. energy: -0.323 local terms energy: -121.051635 where: bonds (distance) C4'-P energy: -24.247 bonds (distance) P-C4' energy: -21.114 flat angles C4'-P-C4' energy: -20.811 flat angles P-C4'-P energy: -20.847 tors. eta vs tors. theta energy: -34.033 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -611.579036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.579036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.746516 (E_RNA) where: Base-Base interactions energy: -437.577 where: short stacking energy: -171.217 Base-Backbone interact. energy: -0.002 local terms energy: -174.167233 where: bonds (distance) C4'-P energy: -33.254 bonds (distance) P-C4' energy: -34.047 flat angles C4'-P-C4' energy: -31.732 flat angles P-C4'-P energy: -23.723 tors. eta vs tors. theta energy: -51.411 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: 7 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -586.967199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.967199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.538670 (E_RNA) where: Base-Base interactions energy: -425.851 where: short stacking energy: -168.589 Base-Backbone interact. energy: -0.002 local terms energy: -161.686049 where: bonds (distance) C4'-P energy: -29.790 bonds (distance) P-C4' energy: -30.149 flat angles C4'-P-C4' energy: -33.191 flat angles P-C4'-P energy: -20.104 tors. eta vs tors. theta energy: -48.452 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -591.168897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.168897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.533196 (E_RNA) where: Base-Base interactions energy: -429.185 where: short stacking energy: -163.062 Base-Backbone interact. energy: -0.000 local terms energy: -162.347681 where: bonds (distance) C4'-P energy: -26.985 bonds (distance) P-C4' energy: -29.814 flat angles C4'-P-C4' energy: -32.156 flat angles P-C4'-P energy: -25.303 tors. eta vs tors. theta energy: -48.089 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: 10 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -579.350496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.350496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.581811 (E_RNA) where: Base-Base interactions energy: -420.642 where: short stacking energy: -162.035 Base-Backbone interact. energy: -0.001 local terms energy: -158.938051 where: bonds (distance) C4'-P energy: -23.197 bonds (distance) P-C4' energy: -33.634 flat angles C4'-P-C4' energy: -33.623 flat angles P-C4'-P energy: -16.451 tors. eta vs tors. theta energy: -52.033 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: 8 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -575.816590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.816590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.969016 (E_RNA) where: Base-Base interactions energy: -417.908 where: short stacking energy: -158.958 Base-Backbone interact. energy: 2.590 local terms energy: -160.651332 where: bonds (distance) C4'-P energy: -23.390 bonds (distance) P-C4' energy: -28.748 flat angles C4'-P-C4' energy: -31.586 flat angles P-C4'-P energy: -27.301 tors. eta vs tors. theta energy: -49.627 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: 1 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -560.746222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.746222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.998479 (E_RNA) where: Base-Base interactions energy: -408.227 where: short stacking energy: -157.329 Base-Backbone interact. energy: -0.030 local terms energy: -155.159264 where: bonds (distance) C4'-P energy: -27.058 bonds (distance) P-C4' energy: -28.161 flat angles C4'-P-C4' energy: -30.625 flat angles P-C4'-P energy: -19.367 tors. eta vs tors. theta energy: -49.948 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.417 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -540.436860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.436860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.969466 (E_RNA) where: Base-Base interactions energy: -397.134 where: short stacking energy: -154.009 Base-Backbone interact. energy: -0.009 local terms energy: -146.149585 where: bonds (distance) C4'-P energy: -15.300 bonds (distance) P-C4' energy: -23.479 flat angles C4'-P-C4' energy: -34.048 flat angles P-C4'-P energy: -23.340 tors. eta vs tors. theta energy: -49.983 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.323 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -538.222848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.222848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.500859 (E_RNA) where: Base-Base interactions energy: -395.622 where: short stacking energy: -154.257 Base-Backbone interact. energy: -0.001 local terms energy: -142.877851 where: bonds (distance) C4'-P energy: -21.582 bonds (distance) P-C4' energy: -25.691 flat angles C4'-P-C4' energy: -30.988 flat angles P-C4'-P energy: -19.938 tors. eta vs tors. theta energy: -44.679 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -469.060293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.060293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.304598 (E_RNA) where: Base-Base interactions energy: -354.461 where: short stacking energy: -129.816 Base-Backbone interact. energy: -0.643 local terms energy: -114.775040 where: bonds (distance) C4'-P energy: -19.189 bonds (distance) P-C4' energy: -18.860 flat angles C4'-P-C4' energy: -23.272 flat angles P-C4'-P energy: -17.317 tors. eta vs tors. theta energy: -36.137 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.574 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -464.943086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.943086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.613818 (E_RNA) where: Base-Base interactions energy: -362.656 where: short stacking energy: -141.253 Base-Backbone interact. energy: -0.079 local terms energy: -125.877951 where: bonds (distance) C4'-P energy: -30.260 bonds (distance) P-C4' energy: -17.217 flat angles C4'-P-C4' energy: -25.208 flat angles P-C4'-P energy: -14.935 tors. eta vs tors. theta energy: -38.257 Dist. restrs. and SS energy: 23.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -608.639854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.639854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.904734 (E_RNA) where: Base-Base interactions energy: -435.949 where: short stacking energy: -169.628 Base-Backbone interact. energy: -0.000 local terms energy: -172.954941 where: bonds (distance) C4'-P energy: -28.595 bonds (distance) P-C4' energy: -35.518 flat angles C4'-P-C4' energy: -33.789 flat angles P-C4'-P energy: -25.631 tors. eta vs tors. theta energy: -49.422 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: 7 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -582.036211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.036211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.526612 (E_RNA) where: Base-Base interactions energy: -425.576 where: short stacking energy: -163.172 Base-Backbone interact. energy: -0.413 local terms energy: -156.537955 where: bonds (distance) C4'-P energy: -29.608 bonds (distance) P-C4' energy: -24.376 flat angles C4'-P-C4' energy: -30.846 flat angles P-C4'-P energy: -21.378 tors. eta vs tors. theta energy: -50.330 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -583.866574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.866574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.328351 (E_RNA) where: Base-Base interactions energy: -424.462 where: short stacking energy: -167.360 Base-Backbone interact. energy: -0.001 local terms energy: -159.865654 where: bonds (distance) C4'-P energy: -26.260 bonds (distance) P-C4' energy: -26.951 flat angles C4'-P-C4' energy: -31.842 flat angles P-C4'-P energy: -25.809 tors. eta vs tors. theta energy: -49.004 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: 4, replica: 8 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -570.068170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.068170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.439805 (E_RNA) where: Base-Base interactions energy: -421.930 where: short stacking energy: -156.730 Base-Backbone interact. energy: -0.001 local terms energy: -148.509440 where: bonds (distance) C4'-P energy: -24.452 bonds (distance) P-C4' energy: -24.539 flat angles C4'-P-C4' energy: -26.812 flat angles P-C4'-P energy: -24.407 tors. eta vs tors. theta energy: -48.300 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: 10 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -571.953268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.953268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.246167 (E_RNA) where: Base-Base interactions energy: -411.104 where: short stacking energy: -154.634 Base-Backbone interact. energy: -0.005 local terms energy: -161.137509 where: bonds (distance) C4'-P energy: -28.582 bonds (distance) P-C4' energy: -29.176 flat angles C4'-P-C4' energy: -29.165 flat angles P-C4'-P energy: -22.834 tors. eta vs tors. theta energy: -51.380 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: 5 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -544.895602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.895602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.551554 (E_RNA) where: Base-Base interactions energy: -399.066 where: short stacking energy: -148.037 Base-Backbone interact. energy: -0.036 local terms energy: -146.525412 where: bonds (distance) C4'-P energy: -30.002 bonds (distance) P-C4' energy: -22.467 flat angles C4'-P-C4' energy: -29.213 flat angles P-C4'-P energy: -18.981 tors. eta vs tors. theta energy: -45.862 Dist. restrs. and SS energy: 0.656 (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: 1 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -545.173693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.173693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.934813 (E_RNA) where: Base-Base interactions energy: -393.298 where: short stacking energy: -149.844 Base-Backbone interact. energy: -0.003 local terms energy: -153.689563 where: bonds (distance) C4'-P energy: -24.955 bonds (distance) P-C4' energy: -25.548 flat angles C4'-P-C4' energy: -29.683 flat angles P-C4'-P energy: -21.847 tors. eta vs tors. theta energy: -51.657 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.055 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -545.144939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.144939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.162813 (E_RNA) where: Base-Base interactions energy: -405.917 where: short stacking energy: -152.036 Base-Backbone interact. energy: -0.042 local terms energy: -140.204349 where: bonds (distance) C4'-P energy: -24.860 bonds (distance) P-C4' energy: -14.391 flat angles C4'-P-C4' energy: -30.562 flat angles P-C4'-P energy: -22.587 tors. eta vs tors. theta energy: -47.804 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -456.382381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.382381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.402160 (E_RNA) where: Base-Base interactions energy: -351.218 where: short stacking energy: -123.710 Base-Backbone interact. energy: 7.516 local terms energy: -116.699638 where: bonds (distance) C4'-P energy: -17.544 bonds (distance) P-C4' energy: -23.338 flat angles C4'-P-C4' energy: -21.052 flat angles P-C4'-P energy: -20.657 tors. eta vs tors. theta energy: -34.108 Dist. restrs. and SS energy: 4.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -469.865933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.865933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.754600 (E_RNA) where: Base-Base interactions energy: -368.125 where: short stacking energy: -144.616 Base-Backbone interact. energy: -0.599 local terms energy: -130.031242 where: bonds (distance) C4'-P energy: -19.640 bonds (distance) P-C4' energy: -22.937 flat angles C4'-P-C4' energy: -30.606 flat angles P-C4'-P energy: -14.028 tors. eta vs tors. theta energy: -42.820 Dist. restrs. and SS energy: 28.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -595.370934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.370934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.531852 (E_RNA) where: Base-Base interactions energy: -428.348 where: short stacking energy: -168.039 Base-Backbone interact. energy: -0.016 local terms energy: -167.167034 where: bonds (distance) C4'-P energy: -27.488 bonds (distance) P-C4' energy: -31.621 flat angles C4'-P-C4' energy: -33.289 flat angles P-C4'-P energy: -23.772 tors. eta vs tors. theta energy: -50.997 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: 7 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -582.574936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.574936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.844088 (E_RNA) where: Base-Base interactions energy: -415.957 where: short stacking energy: -157.311 Base-Backbone interact. energy: -0.005 local terms energy: -166.882171 where: bonds (distance) C4'-P energy: -22.907 bonds (distance) P-C4' energy: -33.513 flat angles C4'-P-C4' energy: -32.347 flat angles P-C4'-P energy: -27.190 tors. eta vs tors. theta energy: -50.925 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: 2 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -578.922498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.922498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.309013 (E_RNA) where: Base-Base interactions energy: -426.198 where: short stacking energy: -162.287 Base-Backbone interact. energy: -0.027 local terms energy: -153.084622 where: bonds (distance) C4'-P energy: -21.785 bonds (distance) P-C4' energy: -28.462 flat angles C4'-P-C4' energy: -29.958 flat angles P-C4'-P energy: -22.969 tors. eta vs tors. theta energy: -49.911 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: 4, replica: 8 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -569.352151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.352151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.673556 (E_RNA) where: Base-Base interactions energy: -413.697 where: short stacking energy: -159.730 Base-Backbone interact. energy: -0.000 local terms energy: -155.976178 where: bonds (distance) C4'-P energy: -25.035 bonds (distance) P-C4' energy: -28.563 flat angles C4'-P-C4' energy: -31.688 flat angles P-C4'-P energy: -22.370 tors. eta vs tors. theta energy: -48.320 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: 76 Temperature: 1.100000 Total energy: -570.595546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.595546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.694072 (E_RNA) where: Base-Base interactions energy: -423.813 where: short stacking energy: -163.533 Base-Backbone interact. energy: -0.607 local terms energy: -146.273580 where: bonds (distance) C4'-P energy: -26.091 bonds (distance) P-C4' energy: -23.182 flat angles C4'-P-C4' energy: -29.402 flat angles P-C4'-P energy: -17.483 tors. eta vs tors. theta energy: -50.116 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: 5 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -534.239579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.239579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.579402 (E_RNA) where: Base-Base interactions energy: -393.622 where: short stacking energy: -144.442 Base-Backbone interact. energy: -0.283 local terms energy: -140.674424 where: bonds (distance) C4'-P energy: -18.921 bonds (distance) P-C4' energy: -25.800 flat angles C4'-P-C4' energy: -26.294 flat angles P-C4'-P energy: -20.900 tors. eta vs tors. theta energy: -48.760 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: 4 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -560.788839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.788839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.074967 (E_RNA) where: Base-Base interactions energy: -413.997 where: short stacking energy: -162.894 Base-Backbone interact. energy: -0.126 local terms energy: -146.952434 where: bonds (distance) C4'-P energy: -24.914 bonds (distance) P-C4' energy: -28.188 flat angles C4'-P-C4' energy: -29.053 flat angles P-C4'-P energy: -14.981 tors. eta vs tors. theta energy: -49.816 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: 8, replica: 1 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -550.480059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.480059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.613574 (E_RNA) where: Base-Base interactions energy: -401.493 where: short stacking energy: -152.166 Base-Backbone interact. energy: -0.017 local terms energy: -149.536280 where: bonds (distance) C4'-P energy: -20.403 bonds (distance) P-C4' energy: -22.182 flat angles C4'-P-C4' energy: -34.334 flat angles P-C4'-P energy: -24.625 tors. eta vs tors. theta energy: -47.992 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.432 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -483.089203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.089203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.617086 (E_RNA) where: Base-Base interactions energy: -366.667 where: short stacking energy: -130.562 Base-Backbone interact. energy: -1.012 local terms energy: -120.296749 where: bonds (distance) C4'-P energy: -15.587 bonds (distance) P-C4' energy: -19.706 flat angles C4'-P-C4' energy: -25.428 flat angles P-C4'-P energy: -20.871 tors. eta vs tors. theta energy: -38.704 Dist. restrs. and SS energy: 3.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.359 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -479.567312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.567312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.318863 (E_RNA) where: Base-Base interactions energy: -381.430 where: short stacking energy: -153.206 Base-Backbone interact. energy: -0.039 local terms energy: -123.849149 where: bonds (distance) C4'-P energy: -13.620 bonds (distance) P-C4' energy: -16.636 flat angles C4'-P-C4' energy: -31.399 flat angles P-C4'-P energy: -14.341 tors. eta vs tors. theta energy: -47.853 Dist. restrs. and SS energy: 25.752 (S_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: -595.017547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.017547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.240756 (E_RNA) where: Base-Base interactions energy: -434.271 where: short stacking energy: -167.545 Base-Backbone interact. energy: -0.006 local terms energy: -160.963820 where: bonds (distance) C4'-P energy: -25.263 bonds (distance) P-C4' energy: -29.241 flat angles C4'-P-C4' energy: -30.528 flat angles P-C4'-P energy: -27.205 tors. eta vs tors. theta energy: -48.728 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: 2 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -589.439001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.439001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.693906 (E_RNA) where: Base-Base interactions energy: -428.479 where: short stacking energy: -166.681 Base-Backbone interact. energy: -0.001 local terms energy: -161.214080 where: bonds (distance) C4'-P energy: -26.248 bonds (distance) P-C4' energy: -27.200 flat angles C4'-P-C4' energy: -30.621 flat angles P-C4'-P energy: -25.465 tors. eta vs tors. theta energy: -51.680 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: 7 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -580.098199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.098199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.292578 (E_RNA) where: Base-Base interactions energy: -422.600 where: short stacking energy: -163.060 Base-Backbone interact. energy: -0.005 local terms energy: -157.688019 where: bonds (distance) C4'-P energy: -28.742 bonds (distance) P-C4' energy: -29.171 flat angles C4'-P-C4' energy: -26.062 flat angles P-C4'-P energy: -22.494 tors. eta vs tors. theta energy: -51.220 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -577.263688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.263688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.794657 (E_RNA) where: Base-Base interactions energy: -421.106 where: short stacking energy: -161.392 Base-Backbone interact. energy: -0.002 local terms energy: -156.686437 where: bonds (distance) C4'-P energy: -27.617 bonds (distance) P-C4' energy: -30.033 flat angles C4'-P-C4' energy: -29.008 flat angles P-C4'-P energy: -21.747 tors. eta vs tors. theta energy: -48.282 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -565.957728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.957728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.159977 (E_RNA) where: Base-Base interactions energy: -418.657 where: short stacking energy: -159.609 Base-Backbone interact. energy: -0.002 local terms energy: -147.501494 where: bonds (distance) C4'-P energy: -21.589 bonds (distance) P-C4' energy: -24.644 flat angles C4'-P-C4' energy: -30.248 flat angles P-C4'-P energy: -23.728 tors. eta vs tors. theta energy: -47.293 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: 4 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -563.309928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.309928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.699861 (E_RNA) where: Base-Base interactions energy: -408.040 where: short stacking energy: -158.805 Base-Backbone interact. energy: -0.003 local terms energy: -155.656180 where: bonds (distance) C4'-P energy: -22.542 bonds (distance) P-C4' energy: -30.210 flat angles C4'-P-C4' energy: -31.270 flat angles P-C4'-P energy: -19.127 tors. eta vs tors. theta energy: -52.507 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: 5 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -540.710744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.710744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.173779 (E_RNA) where: Base-Base interactions energy: -393.475 where: short stacking energy: -141.527 Base-Backbone interact. energy: -0.003 local terms energy: -147.695820 where: bonds (distance) C4'-P energy: -20.898 bonds (distance) P-C4' energy: -30.627 flat angles C4'-P-C4' energy: -25.026 flat angles P-C4'-P energy: -21.800 tors. eta vs tors. theta energy: -49.345 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: 9 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -502.974926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.974926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.386374 (E_RNA) where: Base-Base interactions energy: -378.427 where: short stacking energy: -141.711 Base-Backbone interact. energy: -0.254 local terms energy: -125.705770 where: bonds (distance) C4'-P energy: -17.505 bonds (distance) P-C4' energy: -24.169 flat angles C4'-P-C4' energy: -26.555 flat angles P-C4'-P energy: -17.979 tors. eta vs tors. theta energy: -39.498 Dist. restrs. and SS energy: 1.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -532.237922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.237922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.038666 (E_RNA) where: Base-Base interactions energy: -392.356 where: short stacking energy: -147.759 Base-Backbone interact. energy: -0.001 local terms energy: -140.998291 where: bonds (distance) C4'-P energy: -22.261 bonds (distance) P-C4' energy: -26.966 flat angles C4'-P-C4' energy: -28.494 flat angles P-C4'-P energy: -16.230 tors. eta vs tors. theta energy: -47.047 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.317 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -474.098099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.098099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.838520 (E_RNA) where: Base-Base interactions energy: -366.104 where: short stacking energy: -140.525 Base-Backbone interact. energy: -0.052 local terms energy: -135.682957 where: bonds (distance) C4'-P energy: -22.747 bonds (distance) P-C4' energy: -25.038 flat angles C4'-P-C4' energy: -23.956 flat angles P-C4'-P energy: -16.729 tors. eta vs tors. theta energy: -47.214 Dist. restrs. and SS energy: 27.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -604.111112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.111112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.267231 (E_RNA) where: Base-Base interactions energy: -434.147 where: short stacking energy: -166.257 Base-Backbone interact. energy: -0.000 local terms energy: -170.119511 where: bonds (distance) C4'-P energy: -28.110 bonds (distance) P-C4' energy: -30.532 flat angles C4'-P-C4' energy: -35.131 flat angles P-C4'-P energy: -25.754 tors. eta vs tors. theta energy: -50.593 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -591.468403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.468403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.521927 (E_RNA) where: Base-Base interactions energy: -433.606 where: short stacking energy: -166.252 Base-Backbone interact. energy: -0.001 local terms energy: -157.915146 where: bonds (distance) C4'-P energy: -25.436 bonds (distance) P-C4' energy: -29.619 flat angles C4'-P-C4' energy: -32.905 flat angles P-C4'-P energy: -21.575 tors. eta vs tors. theta energy: -48.380 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -586.649356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.649356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.811369 (E_RNA) where: Base-Base interactions energy: -420.431 where: short stacking energy: -164.891 Base-Backbone interact. energy: -0.001 local terms energy: -166.960214 where: bonds (distance) C4'-P energy: -28.024 bonds (distance) P-C4' energy: -30.380 flat angles C4'-P-C4' energy: -30.395 flat angles P-C4'-P energy: -26.570 tors. eta vs tors. theta energy: -51.592 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.581 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -570.004471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.004471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.699214 (E_RNA) where: Base-Base interactions energy: -415.164 where: short stacking energy: -161.967 Base-Backbone interact. energy: -0.001 local terms energy: -155.534069 where: bonds (distance) C4'-P energy: -28.370 bonds (distance) P-C4' energy: -20.255 flat angles C4'-P-C4' energy: -33.059 flat angles P-C4'-P energy: -23.791 tors. eta vs tors. theta energy: -50.058 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -566.320291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.320291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.431100 (E_RNA) where: Base-Base interactions energy: -420.489 where: short stacking energy: -160.257 Base-Backbone interact. energy: -0.001 local terms energy: -145.941001 where: bonds (distance) C4'-P energy: -22.919 bonds (distance) P-C4' energy: -27.773 flat angles C4'-P-C4' energy: -30.119 flat angles P-C4'-P energy: -16.148 tors. eta vs tors. theta energy: -48.983 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: 78 Temperature: 1.150000 Total energy: -580.510883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.510883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.883912 (E_RNA) where: Base-Base interactions energy: -422.410 where: short stacking energy: -161.733 Base-Backbone interact. energy: -0.163 local terms energy: -158.310527 where: bonds (distance) C4'-P energy: -25.568 bonds (distance) P-C4' energy: -26.965 flat angles C4'-P-C4' energy: -32.603 flat angles P-C4'-P energy: -23.268 tors. eta vs tors. theta energy: -49.907 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: 5 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -544.657132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.657132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.969351 (E_RNA) where: Base-Base interactions energy: -411.202 where: short stacking energy: -160.530 Base-Backbone interact. energy: -0.059 local terms energy: -135.225997 where: bonds (distance) C4'-P energy: -26.333 bonds (distance) P-C4' energy: -18.591 flat angles C4'-P-C4' energy: -25.786 flat angles P-C4'-P energy: -15.923 tors. eta vs tors. theta energy: -48.593 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.518 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -505.507231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.507231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.832348 (E_RNA) where: Base-Base interactions energy: -379.490 where: short stacking energy: -134.859 Base-Backbone interact. energy: -0.310 local terms energy: -127.032719 where: bonds (distance) C4'-P energy: -28.809 bonds (distance) P-C4' energy: -23.202 flat angles C4'-P-C4' energy: -24.846 flat angles P-C4'-P energy: -10.315 tors. eta vs tors. theta energy: -39.860 Dist. restrs. and SS energy: 1.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -540.979577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.979577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.935462 (E_RNA) where: Base-Base interactions energy: -398.774 where: short stacking energy: -156.790 Base-Backbone interact. energy: -0.058 local terms energy: -144.781275 where: bonds (distance) C4'-P energy: -26.144 bonds (distance) P-C4' energy: -22.831 flat angles C4'-P-C4' energy: -28.184 flat angles P-C4'-P energy: -18.237 tors. eta vs tors. theta energy: -49.386 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.678 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -462.267943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.267943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.216954 (E_RNA) where: Base-Base interactions energy: -353.431 where: short stacking energy: -143.900 Base-Backbone interact. energy: -0.158 local terms energy: -134.627975 where: bonds (distance) C4'-P energy: -23.191 bonds (distance) P-C4' energy: -26.182 flat angles C4'-P-C4' energy: -23.290 flat angles P-C4'-P energy: -18.358 tors. eta vs tors. theta energy: -43.607 Dist. restrs. and SS energy: 25.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -596.709524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.709524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.953767 (E_RNA) where: Base-Base interactions energy: -436.599 where: short stacking energy: -171.831 Base-Backbone interact. energy: -0.002 local terms energy: -160.353062 where: bonds (distance) C4'-P energy: -26.427 bonds (distance) P-C4' energy: -26.852 flat angles C4'-P-C4' energy: -33.531 flat angles P-C4'-P energy: -24.037 tors. eta vs tors. theta energy: -49.507 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -593.407413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.407413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.785907 (E_RNA) where: Base-Base interactions energy: -434.160 where: short stacking energy: -169.908 Base-Backbone interact. energy: -0.001 local terms energy: -159.623988 where: bonds (distance) C4'-P energy: -23.491 bonds (distance) P-C4' energy: -27.517 flat angles C4'-P-C4' energy: -32.093 flat angles P-C4'-P energy: -25.716 tors. eta vs tors. theta energy: -50.807 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -580.508644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.508644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.711612 (E_RNA) where: Base-Base interactions energy: -413.457 where: short stacking energy: -152.336 Base-Backbone interact. energy: -0.156 local terms energy: -167.098203 where: bonds (distance) C4'-P energy: -24.788 bonds (distance) P-C4' energy: -30.082 flat angles C4'-P-C4' energy: -33.701 flat angles P-C4'-P energy: -27.758 tors. eta vs tors. theta energy: -50.769 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: 8 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -572.417648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.417648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.601149 (E_RNA) where: Base-Base interactions energy: -417.632 where: short stacking energy: -160.066 Base-Backbone interact. energy: -0.002 local terms energy: -154.967702 where: bonds (distance) C4'-P energy: -27.693 bonds (distance) P-C4' energy: -30.835 flat angles C4'-P-C4' energy: -26.800 flat angles P-C4'-P energy: -21.550 tors. eta vs tors. theta energy: -48.091 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -560.750653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.750653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.014519 (E_RNA) where: Base-Base interactions energy: -410.889 where: short stacking energy: -160.184 Base-Backbone interact. energy: -0.007 local terms energy: -150.118387 where: bonds (distance) C4'-P energy: -27.660 bonds (distance) P-C4' energy: -21.767 flat angles C4'-P-C4' energy: -32.303 flat angles P-C4'-P energy: -18.660 tors. eta vs tors. theta energy: -49.729 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: 4 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -569.478596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.478596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.691901 (E_RNA) where: Base-Base interactions energy: -414.631 where: short stacking energy: -160.693 Base-Backbone interact. energy: 0.173 local terms energy: -155.234161 where: bonds (distance) C4'-P energy: -23.430 bonds (distance) P-C4' energy: -29.656 flat angles C4'-P-C4' energy: -33.925 flat angles P-C4'-P energy: -17.226 tors. eta vs tors. theta energy: -50.997 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: 5 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -541.738969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.738969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.910289 (E_RNA) where: Base-Base interactions energy: -405.278 where: short stacking energy: -145.883 Base-Backbone interact. energy: -0.004 local terms energy: -136.627489 where: bonds (distance) C4'-P energy: -24.839 bonds (distance) P-C4' energy: -24.225 flat angles C4'-P-C4' energy: -25.247 flat angles P-C4'-P energy: -16.859 tors. eta vs tors. theta energy: -45.458 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -542.802236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.802236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.109248 (E_RNA) where: Base-Base interactions energy: -405.234 where: short stacking energy: -152.185 Base-Backbone interact. energy: -0.009 local terms energy: -140.232741 where: bonds (distance) C4'-P energy: -18.933 bonds (distance) P-C4' energy: -25.505 flat angles C4'-P-C4' energy: -29.991 flat angles P-C4'-P energy: -19.168 tors. eta vs tors. theta energy: -46.635 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.366 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -513.210284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.210284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.656156 (E_RNA) where: Base-Base interactions energy: -378.074 where: short stacking energy: -138.762 Base-Backbone interact. energy: -0.073 local terms energy: -135.508891 where: bonds (distance) C4'-P energy: -25.953 bonds (distance) P-C4' energy: -17.139 flat angles C4'-P-C4' energy: -29.000 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: -40.427 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: 3 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -452.786363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.786363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.215998 (E_RNA) where: Base-Base interactions energy: -361.046 where: short stacking energy: -130.625 Base-Backbone interact. energy: -0.230 local terms energy: -115.939544 where: bonds (distance) C4'-P energy: -21.417 bonds (distance) P-C4' energy: -11.955 flat angles C4'-P-C4' energy: -19.007 flat angles P-C4'-P energy: -22.041 tors. eta vs tors. theta energy: -41.521 Dist. restrs. and SS energy: 24.430 (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: 2 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -594.081443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.081443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.221294 (E_RNA) where: Base-Base interactions energy: -432.251 where: short stacking energy: -168.398 Base-Backbone interact. energy: -0.156 local terms energy: -161.814406 where: bonds (distance) C4'-P energy: -30.317 bonds (distance) P-C4' energy: -26.774 flat angles C4'-P-C4' energy: -29.980 flat angles P-C4'-P energy: -25.466 tors. eta vs tors. theta energy: -49.278 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: 6 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -588.861242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.861242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.017425 (E_RNA) where: Base-Base interactions energy: -426.675 where: short stacking energy: -167.560 Base-Backbone interact. energy: -0.001 local terms energy: -162.341533 where: bonds (distance) C4'-P energy: -27.736 bonds (distance) P-C4' energy: -31.364 flat angles C4'-P-C4' energy: -31.872 flat angles P-C4'-P energy: -19.798 tors. eta vs tors. theta energy: -51.572 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: 80 Temperature: 1.000000 Total energy: -585.457078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.457078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.794700 (E_RNA) where: Base-Base interactions energy: -422.902 where: short stacking energy: -157.603 Base-Backbone interact. energy: -0.000 local terms energy: -162.892056 where: bonds (distance) C4'-P energy: -21.563 bonds (distance) P-C4' energy: -27.571 flat angles C4'-P-C4' energy: -33.710 flat angles P-C4'-P energy: -29.046 tors. eta vs tors. theta energy: -51.001 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -581.610439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.610439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.785122 (E_RNA) where: Base-Base interactions energy: -424.561 where: short stacking energy: -163.963 Base-Backbone interact. energy: -0.001 local terms energy: -157.222900 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -25.275 flat angles C4'-P-C4' energy: -31.844 flat angles P-C4'-P energy: -23.780 tors. eta vs tors. theta energy: -51.853 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -575.970533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.970533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.115771 (E_RNA) where: Base-Base interactions energy: -423.725 where: short stacking energy: -160.547 Base-Backbone interact. energy: -0.001 local terms energy: -152.389334 where: bonds (distance) C4'-P energy: -23.422 bonds (distance) P-C4' energy: -26.306 flat angles C4'-P-C4' energy: -29.197 flat angles P-C4'-P energy: -21.089 tors. eta vs tors. theta energy: -52.375 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -555.515354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.515354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.719220 (E_RNA) where: Base-Base interactions energy: -409.649 where: short stacking energy: -151.432 Base-Backbone interact. energy: -0.004 local terms energy: -146.066061 where: bonds (distance) C4'-P energy: -22.882 bonds (distance) P-C4' energy: -22.428 flat angles C4'-P-C4' energy: -29.709 flat angles P-C4'-P energy: -22.392 tors. eta vs tors. theta energy: -48.655 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: 80 Temperature: 1.200000 Total energy: -561.356299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.356299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.676205 (E_RNA) where: Base-Base interactions energy: -412.101 where: short stacking energy: -158.918 Base-Backbone interact. energy: -0.043 local terms energy: -154.765726 where: bonds (distance) C4'-P energy: -27.684 bonds (distance) P-C4' energy: -27.165 flat angles C4'-P-C4' energy: -34.066 flat angles P-C4'-P energy: -17.738 tors. eta vs tors. theta energy: -48.112 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.234 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -534.835657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.835657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.033684 (E_RNA) where: Base-Base interactions energy: -395.298 where: short stacking energy: -146.226 Base-Backbone interact. energy: -0.045 local terms energy: -141.432012 where: bonds (distance) C4'-P energy: -20.421 bonds (distance) P-C4' energy: -23.586 flat angles C4'-P-C4' energy: -30.946 flat angles P-C4'-P energy: -17.690 tors. eta vs tors. theta energy: -48.789 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.741 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -470.184010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.184010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.867458 (E_RNA) where: Base-Base interactions energy: -358.259 where: short stacking energy: -138.931 Base-Backbone interact. energy: -0.004 local terms energy: -135.604203 where: bonds (distance) C4'-P energy: -22.483 bonds (distance) P-C4' energy: -27.502 flat angles C4'-P-C4' energy: -28.289 flat angles P-C4'-P energy: -14.321 tors. eta vs tors. theta energy: -43.010 Dist. restrs. and SS energy: 23.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -483.789824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.789824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.387188 (E_RNA) where: Base-Base interactions energy: -349.650 where: short stacking energy: -127.709 Base-Backbone interact. energy: -0.410 local terms energy: -135.618045 where: bonds (distance) C4'-P energy: -21.363 bonds (distance) P-C4' energy: -25.616 flat angles C4'-P-C4' energy: -27.293 flat angles P-C4'-P energy: -22.714 tors. eta vs tors. theta energy: -38.632 Dist. restrs. and SS energy: 1.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -589.306214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.306214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.416820 (E_RNA) where: Base-Base interactions energy: -431.878 where: short stacking energy: -164.306 Base-Backbone interact. energy: -0.001 local terms energy: -157.537362 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -29.412 flat angles C4'-P-C4' energy: -32.281 flat angles P-C4'-P energy: -20.956 tors. eta vs tors. theta energy: -48.576 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: 2, replica: 6 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -593.625034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.625034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.757692 (E_RNA) where: Base-Base interactions energy: -436.357 where: short stacking energy: -169.568 Base-Backbone interact. energy: -0.000 local terms energy: -157.400741 where: bonds (distance) C4'-P energy: -26.156 bonds (distance) P-C4' energy: -23.089 flat angles C4'-P-C4' energy: -34.409 flat angles P-C4'-P energy: -23.057 tors. eta vs tors. theta energy: -50.690 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -588.432314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.432314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.743349 (E_RNA) where: Base-Base interactions energy: -425.673 where: short stacking energy: -163.521 Base-Backbone interact. energy: -0.248 local terms energy: -162.823249 where: bonds (distance) C4'-P energy: -29.999 bonds (distance) P-C4' energy: -25.364 flat angles C4'-P-C4' energy: -32.720 flat angles P-C4'-P energy: -24.744 tors. eta vs tors. theta energy: -49.995 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: 4 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -574.492532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.492532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.973442 (E_RNA) where: Base-Base interactions energy: -418.769 where: short stacking energy: -160.792 Base-Backbone interact. energy: -0.000 local terms energy: -156.204552 where: bonds (distance) C4'-P energy: -28.340 bonds (distance) P-C4' energy: -25.282 flat angles C4'-P-C4' energy: -29.729 flat angles P-C4'-P energy: -23.462 tors. eta vs tors. theta energy: -49.391 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -568.671611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.671611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.434382 (E_RNA) where: Base-Base interactions energy: -417.435 where: short stacking energy: -166.177 Base-Backbone interact. energy: -0.001 local terms energy: -151.998484 where: bonds (distance) C4'-P energy: -20.483 bonds (distance) P-C4' energy: -22.995 flat angles C4'-P-C4' energy: -31.338 flat angles P-C4'-P energy: -27.132 tors. eta vs tors. theta energy: -50.050 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: 6, replica: 10 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -557.418353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.418353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.804851 (E_RNA) where: Base-Base interactions energy: -412.881 where: short stacking energy: -159.905 Base-Backbone interact. energy: -0.002 local terms energy: -144.922045 where: bonds (distance) C4'-P energy: -20.646 bonds (distance) P-C4' energy: -27.740 flat angles C4'-P-C4' energy: -25.862 flat angles P-C4'-P energy: -22.681 tors. eta vs tors. theta energy: -47.993 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -560.689259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.689259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.848918 (E_RNA) where: Base-Base interactions energy: -408.403 where: short stacking energy: -162.383 Base-Backbone interact. energy: -0.010 local terms energy: -156.751714 where: bonds (distance) C4'-P energy: -20.887 bonds (distance) P-C4' energy: -25.224 flat angles C4'-P-C4' energy: -35.489 flat angles P-C4'-P energy: -23.705 tors. eta vs tors. theta energy: -51.446 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.315 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -542.426700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.426700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.818159 (E_RNA) where: Base-Base interactions energy: -401.313 where: short stacking energy: -149.488 Base-Backbone interact. energy: -0.002 local terms energy: -142.828761 where: bonds (distance) C4'-P energy: -20.644 bonds (distance) P-C4' energy: -29.580 flat angles C4'-P-C4' energy: -28.820 flat angles P-C4'-P energy: -17.221 tors. eta vs tors. theta energy: -46.564 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.326 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -480.137422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.137422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.880031 (E_RNA) where: Base-Base interactions energy: -362.253 where: short stacking energy: -143.016 Base-Backbone interact. energy: -0.014 local terms energy: -141.613252 where: bonds (distance) C4'-P energy: -20.124 bonds (distance) P-C4' energy: -30.197 flat angles C4'-P-C4' energy: -25.738 flat angles P-C4'-P energy: -22.381 tors. eta vs tors. theta energy: -43.172 Dist. restrs. and SS energy: 23.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -495.790851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.790851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.388862 (E_RNA) where: Base-Base interactions energy: -370.983 where: short stacking energy: -137.683 Base-Backbone interact. energy: -0.573 local terms energy: -125.190820 where: bonds (distance) C4'-P energy: -14.990 bonds (distance) P-C4' energy: -25.651 flat angles C4'-P-C4' energy: -26.620 flat angles P-C4'-P energy: -17.859 tors. eta vs tors. theta energy: -40.071 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.358 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -594.334779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.334779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.621758 (E_RNA) where: Base-Base interactions energy: -432.729 where: short stacking energy: -171.720 Base-Backbone interact. energy: -0.001 local terms energy: -161.891754 where: bonds (distance) C4'-P energy: -28.222 bonds (distance) P-C4' energy: -28.385 flat angles C4'-P-C4' energy: -32.453 flat angles P-C4'-P energy: -21.581 tors. eta vs tors. theta energy: -51.250 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: 6 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -600.302916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.302916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.500855 (E_RNA) where: Base-Base interactions energy: -432.032 where: short stacking energy: -162.877 Base-Backbone interact. energy: -0.001 local terms energy: -168.467155 where: bonds (distance) C4'-P energy: -28.180 bonds (distance) P-C4' energy: -33.134 flat angles C4'-P-C4' energy: -30.718 flat angles P-C4'-P energy: -24.242 tors. eta vs tors. theta energy: -52.193 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: 7 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -584.588157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.588157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.817170 (E_RNA) where: Base-Base interactions energy: -426.942 where: short stacking energy: -167.546 Base-Backbone interact. energy: -0.000 local terms energy: -157.874859 where: bonds (distance) C4'-P energy: -18.230 bonds (distance) P-C4' energy: -27.801 flat angles C4'-P-C4' energy: -34.900 flat angles P-C4'-P energy: -26.023 tors. eta vs tors. theta energy: -50.921 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: 4 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -581.224371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.224371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.335197 (E_RNA) where: Base-Base interactions energy: -418.047 where: short stacking energy: -159.865 Base-Backbone interact. energy: -0.001 local terms energy: -163.287699 where: bonds (distance) C4'-P energy: -29.541 bonds (distance) P-C4' energy: -28.596 flat angles C4'-P-C4' energy: -30.340 flat angles P-C4'-P energy: -25.635 tors. eta vs tors. theta energy: -49.176 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: 10 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -569.284893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.284893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.644006 (E_RNA) where: Base-Base interactions energy: -418.265 where: short stacking energy: -157.901 Base-Backbone interact. energy: -0.044 local terms energy: -151.335449 where: bonds (distance) C4'-P energy: -27.494 bonds (distance) P-C4' energy: -26.733 flat angles C4'-P-C4' energy: -27.056 flat angles P-C4'-P energy: -21.391 tors. eta vs tors. theta energy: -48.661 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -569.305733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.305733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.484284 (E_RNA) where: Base-Base interactions energy: -422.342 where: short stacking energy: -158.079 Base-Backbone interact. energy: -0.017 local terms energy: -147.125641 where: bonds (distance) C4'-P energy: -25.692 bonds (distance) P-C4' energy: -21.473 flat angles C4'-P-C4' energy: -26.349 flat angles P-C4'-P energy: -24.693 tors. eta vs tors. theta energy: -48.920 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -546.898410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.898410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.564124 (E_RNA) where: Base-Base interactions energy: -403.368 where: short stacking energy: -160.397 Base-Backbone interact. energy: 0.019 local terms energy: -144.214855 where: bonds (distance) C4'-P energy: -20.221 bonds (distance) P-C4' energy: -20.139 flat angles C4'-P-C4' energy: -31.676 flat angles P-C4'-P energy: -20.438 tors. eta vs tors. theta energy: -51.741 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -557.187379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.187379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.547532 (E_RNA) where: Base-Base interactions energy: -408.372 where: short stacking energy: -155.296 Base-Backbone interact. energy: -0.010 local terms energy: -149.165914 where: bonds (distance) C4'-P energy: -19.928 bonds (distance) P-C4' energy: -24.796 flat angles C4'-P-C4' energy: -29.814 flat angles P-C4'-P energy: -23.912 tors. eta vs tors. theta energy: -50.716 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: 3 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -469.430608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.430608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.943363 (E_RNA) where: Base-Base interactions energy: -368.982 where: short stacking energy: -144.495 Base-Backbone interact. energy: -0.006 local terms energy: -125.956093 where: bonds (distance) C4'-P energy: -16.891 bonds (distance) P-C4' energy: -22.323 flat angles C4'-P-C4' energy: -23.762 flat angles P-C4'-P energy: -16.640 tors. eta vs tors. theta energy: -46.340 Dist. restrs. and SS energy: 25.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -487.140753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.140753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.742122 (E_RNA) where: Base-Base interactions energy: -362.447 where: short stacking energy: -139.109 Base-Backbone interact. energy: -0.096 local terms energy: -125.199166 where: bonds (distance) C4'-P energy: -20.476 bonds (distance) P-C4' energy: -18.530 flat angles C4'-P-C4' energy: -23.572 flat angles P-C4'-P energy: -22.454 tors. eta vs tors. theta energy: -40.168 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: 2 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -597.560196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.560196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.596426 (E_RNA) where: Base-Base interactions energy: -437.441 where: short stacking energy: -170.425 Base-Backbone interact. energy: -0.001 local terms energy: -160.606452 where: bonds (distance) C4'-P energy: -24.683 bonds (distance) P-C4' energy: -33.130 flat angles C4'-P-C4' energy: -31.133 flat angles P-C4'-P energy: -19.474 tors. eta vs tors. theta energy: -52.186 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.451 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -601.430956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.430956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.537407 (E_RNA) where: Base-Base interactions energy: -432.340 where: short stacking energy: -166.016 Base-Backbone interact. energy: -0.000 local terms energy: -169.196441 where: bonds (distance) C4'-P energy: -27.016 bonds (distance) P-C4' energy: -29.868 flat angles C4'-P-C4' energy: -35.165 flat angles P-C4'-P energy: -25.918 tors. eta vs tors. theta energy: -51.230 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: 3, replica: 7 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -587.442610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.442610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.488146 (E_RNA) where: Base-Base interactions energy: -434.301 where: short stacking energy: -164.932 Base-Backbone interact. energy: -0.008 local terms energy: -153.179728 where: bonds (distance) C4'-P energy: -16.556 bonds (distance) P-C4' energy: -28.605 flat angles C4'-P-C4' energy: -30.506 flat angles P-C4'-P energy: -25.972 tors. eta vs tors. theta energy: -51.541 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: 10 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -583.613903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.613903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.670213 (E_RNA) where: Base-Base interactions energy: -426.302 where: short stacking energy: -159.619 Base-Backbone interact. energy: -0.001 local terms energy: -157.366814 where: bonds (distance) C4'-P energy: -31.643 bonds (distance) P-C4' energy: -21.694 flat angles C4'-P-C4' energy: -29.284 flat angles P-C4'-P energy: -24.490 tors. eta vs tors. theta energy: -50.256 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -575.519206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.519206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.887344 (E_RNA) where: Base-Base interactions energy: -415.086 where: short stacking energy: -157.244 Base-Backbone interact. energy: -0.293 local terms energy: -160.508379 where: bonds (distance) C4'-P energy: -28.695 bonds (distance) P-C4' energy: -28.330 flat angles C4'-P-C4' energy: -32.112 flat angles P-C4'-P energy: -23.057 tors. eta vs tors. theta energy: -48.315 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -571.420276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.420276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.748104 (E_RNA) where: Base-Base interactions energy: -410.233 where: short stacking energy: -154.175 Base-Backbone interact. energy: -0.216 local terms energy: -161.298796 where: bonds (distance) C4'-P energy: -27.049 bonds (distance) P-C4' energy: -26.245 flat angles C4'-P-C4' energy: -33.010 flat angles P-C4'-P energy: -26.509 tors. eta vs tors. theta energy: -48.486 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -554.253734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.253734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.510469 (E_RNA) where: Base-Base interactions energy: -413.855 where: short stacking energy: -156.689 Base-Backbone interact. energy: -0.018 local terms energy: -140.815487 where: bonds (distance) C4'-P energy: -13.121 bonds (distance) P-C4' energy: -27.213 flat angles C4'-P-C4' energy: -27.304 flat angles P-C4'-P energy: -24.596 tors. eta vs tors. theta energy: -48.582 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -537.102894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.102894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.485047 (E_RNA) where: Base-Base interactions energy: -395.832 where: short stacking energy: -151.273 Base-Backbone interact. energy: -0.119 local terms energy: -141.688675 where: bonds (distance) C4'-P energy: -14.522 bonds (distance) P-C4' energy: -29.884 flat angles C4'-P-C4' energy: -29.748 flat angles P-C4'-P energy: -18.025 tors. eta vs tors. theta energy: -49.508 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -455.821435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.821435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.534562 (E_RNA) where: Base-Base interactions energy: -348.113 where: short stacking energy: -136.443 Base-Backbone interact. energy: -0.038 local terms energy: -132.383584 where: bonds (distance) C4'-P energy: -15.207 bonds (distance) P-C4' energy: -19.322 flat angles C4'-P-C4' energy: -34.320 flat angles P-C4'-P energy: -23.511 tors. eta vs tors. theta energy: -40.024 Dist. restrs. and SS energy: 24.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -476.026422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.026422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.743888 (E_RNA) where: Base-Base interactions energy: -343.149 where: short stacking energy: -126.409 Base-Backbone interact. energy: -0.729 local terms energy: -134.866281 where: bonds (distance) C4'-P energy: -22.724 bonds (distance) P-C4' energy: -22.140 flat angles C4'-P-C4' energy: -27.749 flat angles P-C4'-P energy: -22.044 tors. eta vs tors. theta energy: -40.209 Dist. restrs. and SS energy: 2.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -594.493474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.493474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.641756 (E_RNA) where: Base-Base interactions energy: -427.945 where: short stacking energy: -162.389 Base-Backbone interact. energy: -0.297 local terms energy: -166.399237 where: bonds (distance) C4'-P energy: -29.150 bonds (distance) P-C4' energy: -27.420 flat angles C4'-P-C4' energy: -33.027 flat angles P-C4'-P energy: -25.902 tors. eta vs tors. theta energy: -50.900 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: 2 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -591.642104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.642104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.942796 (E_RNA) where: Base-Base interactions energy: -427.657 where: short stacking energy: -165.141 Base-Backbone interact. energy: -0.006 local terms energy: -164.279605 where: bonds (distance) C4'-P energy: -25.006 bonds (distance) P-C4' energy: -26.777 flat angles C4'-P-C4' energy: -33.953 flat angles P-C4'-P energy: -27.268 tors. eta vs tors. theta energy: -51.275 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -584.683694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.683694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.860933 (E_RNA) where: Base-Base interactions energy: -426.012 where: short stacking energy: -159.282 Base-Backbone interact. energy: -0.000 local terms energy: -158.848620 where: bonds (distance) C4'-P energy: -28.015 bonds (distance) P-C4' energy: -24.465 flat angles C4'-P-C4' energy: -30.594 flat angles P-C4'-P energy: -25.225 tors. eta vs tors. theta energy: -50.549 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -582.906696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.906696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.133660 (E_RNA) where: Base-Base interactions energy: -421.947 where: short stacking energy: -162.969 Base-Backbone interact. energy: -0.000 local terms energy: -161.311734 where: bonds (distance) C4'-P energy: -23.084 bonds (distance) P-C4' energy: -31.665 flat angles C4'-P-C4' energy: -28.835 flat angles P-C4'-P energy: -25.116 tors. eta vs tors. theta energy: -52.612 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -576.544902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.544902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.236561 (E_RNA) where: Base-Base interactions energy: -415.488 where: short stacking energy: -156.689 Base-Backbone interact. energy: -0.003 local terms energy: -161.746061 where: bonds (distance) C4'-P energy: -22.989 bonds (distance) P-C4' energy: -32.612 flat angles C4'-P-C4' energy: -29.946 flat angles P-C4'-P energy: -25.784 tors. eta vs tors. theta energy: -50.415 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: 6, replica: 1 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -570.821123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.821123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.969352 (E_RNA) where: Base-Base interactions energy: -419.690 where: short stacking energy: -163.093 Base-Backbone interact. energy: -0.023 local terms energy: -151.661595 where: bonds (distance) C4'-P energy: -23.431 bonds (distance) P-C4' energy: -25.132 flat angles C4'-P-C4' energy: -30.646 flat angles P-C4'-P energy: -22.619 tors. eta vs tors. theta energy: -49.834 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.405 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -550.748867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.748867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.898266 (E_RNA) where: Base-Base interactions energy: -402.972 where: short stacking energy: -155.409 Base-Backbone interact. energy: -0.007 local terms energy: -147.919577 where: bonds (distance) C4'-P energy: -23.203 bonds (distance) P-C4' energy: -23.913 flat angles C4'-P-C4' energy: -30.978 flat angles P-C4'-P energy: -21.777 tors. eta vs tors. theta energy: -48.049 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: 8 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -544.134269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.134269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.178882 (E_RNA) where: Base-Base interactions energy: -400.071 where: short stacking energy: -152.318 Base-Backbone interact. energy: -0.370 local terms energy: -144.700986 where: bonds (distance) C4'-P energy: -20.328 bonds (distance) P-C4' energy: -24.590 flat angles C4'-P-C4' energy: -28.244 flat angles P-C4'-P energy: -25.308 tors. eta vs tors. theta energy: -46.231 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.963 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -478.370278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.370278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.065617 (E_RNA) where: Base-Base interactions energy: -352.118 where: short stacking energy: -118.675 Base-Backbone interact. energy: -0.771 local terms energy: -128.275926 where: bonds (distance) C4'-P energy: -20.108 bonds (distance) P-C4' energy: -21.973 flat angles C4'-P-C4' energy: -28.026 flat angles P-C4'-P energy: -19.218 tors. eta vs tors. theta energy: -38.950 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.100 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -472.783768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.783768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.961371 (E_RNA) where: Base-Base interactions energy: -363.919 where: short stacking energy: -143.032 Base-Backbone interact. energy: -0.235 local terms energy: -133.807342 where: bonds (distance) C4'-P energy: -18.119 bonds (distance) P-C4' energy: -21.292 flat angles C4'-P-C4' energy: -28.384 flat angles P-C4'-P energy: -20.805 tors. eta vs tors. theta energy: -45.207 Dist. restrs. and SS energy: 25.178 (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: 6 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -594.628576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.628576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.696377 (E_RNA) where: Base-Base interactions energy: -429.731 where: short stacking energy: -161.548 Base-Backbone interact. energy: -0.002 local terms energy: -164.964169 where: bonds (distance) C4'-P energy: -30.454 bonds (distance) P-C4' energy: -27.774 flat angles C4'-P-C4' energy: -30.704 flat angles P-C4'-P energy: -24.325 tors. eta vs tors. theta energy: -51.708 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -590.357162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.357162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.504815 (E_RNA) where: Base-Base interactions energy: -433.554 where: short stacking energy: -162.255 Base-Backbone interact. energy: -0.000 local terms energy: -156.949924 where: bonds (distance) C4'-P energy: -16.473 bonds (distance) P-C4' energy: -25.997 flat angles C4'-P-C4' energy: -34.256 flat angles P-C4'-P energy: -28.506 tors. eta vs tors. theta energy: -51.719 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: 2 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -587.134116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.134116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.424933 (E_RNA) where: Base-Base interactions energy: -428.822 where: short stacking energy: -162.939 Base-Backbone interact. energy: -0.004 local terms energy: -158.598205 where: bonds (distance) C4'-P energy: -27.977 bonds (distance) P-C4' energy: -28.176 flat angles C4'-P-C4' energy: -30.315 flat angles P-C4'-P energy: -21.949 tors. eta vs tors. theta energy: -50.181 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: 7 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -578.836820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.836820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.149432 (E_RNA) where: Base-Base interactions energy: -426.109 where: short stacking energy: -161.206 Base-Backbone interact. energy: -0.000 local terms energy: -153.253452 where: bonds (distance) C4'-P energy: -29.443 bonds (distance) P-C4' energy: -26.276 flat angles C4'-P-C4' energy: -26.948 flat angles P-C4'-P energy: -21.015 tors. eta vs tors. theta energy: -49.572 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -572.934579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.934579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.082983 (E_RNA) where: Base-Base interactions energy: -418.857 where: short stacking energy: -160.641 Base-Backbone interact. energy: -0.001 local terms energy: -154.225708 where: bonds (distance) C4'-P energy: -32.420 bonds (distance) P-C4' energy: -25.833 flat angles C4'-P-C4' energy: -28.586 flat angles P-C4'-P energy: -19.717 tors. eta vs tors. theta energy: -47.669 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: 1 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -564.528886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.528886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.923956 (E_RNA) where: Base-Base interactions energy: -411.851 where: short stacking energy: -157.135 Base-Backbone interact. energy: -0.015 local terms energy: -153.057286 where: bonds (distance) C4'-P energy: -19.139 bonds (distance) P-C4' energy: -28.214 flat angles C4'-P-C4' energy: -33.736 flat angles P-C4'-P energy: -21.479 tors. eta vs tors. theta energy: -50.489 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -554.236224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.236224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.364917 (E_RNA) where: Base-Base interactions energy: -407.867 where: short stacking energy: -154.542 Base-Backbone interact. energy: 1.216 local terms energy: -147.713937 where: bonds (distance) C4'-P energy: -26.362 bonds (distance) P-C4' energy: -25.054 flat angles C4'-P-C4' energy: -27.423 flat angles P-C4'-P energy: -21.973 tors. eta vs tors. theta energy: -46.902 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: 8 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -540.815749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.815749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.098409 (E_RNA) where: Base-Base interactions energy: -404.263 where: short stacking energy: -153.494 Base-Backbone interact. energy: -0.051 local terms energy: -138.647760 where: bonds (distance) C4'-P energy: -20.429 bonds (distance) P-C4' energy: -21.093 flat angles C4'-P-C4' energy: -28.161 flat angles P-C4'-P energy: -20.871 tors. eta vs tors. theta energy: -48.093 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.864 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -485.436201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.436201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.906023 (E_RNA) where: Base-Base interactions energy: -347.681 where: short stacking energy: -128.958 Base-Backbone interact. energy: 2.017 local terms energy: -143.691124 where: bonds (distance) C4'-P energy: -30.975 bonds (distance) P-C4' energy: -27.108 flat angles C4'-P-C4' energy: -25.853 flat angles P-C4'-P energy: -21.476 tors. eta vs tors. theta energy: -38.279 Dist. restrs. and SS energy: 3.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.449 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -467.959344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.959344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.698313 (E_RNA) where: Base-Base interactions energy: -360.783 where: short stacking energy: -137.381 Base-Backbone interact. energy: -0.033 local terms energy: -137.882946 where: bonds (distance) C4'-P energy: -26.363 bonds (distance) P-C4' energy: -22.804 flat angles C4'-P-C4' energy: -26.554 flat angles P-C4'-P energy: -16.220 tors. eta vs tors. theta energy: -45.941 Dist. restrs. and SS energy: 30.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -594.652713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.652713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.961212 (E_RNA) where: Base-Base interactions energy: -429.110 where: short stacking energy: -166.632 Base-Backbone interact. energy: -0.000 local terms energy: -165.851042 where: bonds (distance) C4'-P energy: -28.466 bonds (distance) P-C4' energy: -27.109 flat angles C4'-P-C4' energy: -32.730 flat angles P-C4'-P energy: -25.722 tors. eta vs tors. theta energy: -51.823 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -588.046355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.046355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.274177 (E_RNA) where: Base-Base interactions energy: -419.820 where: short stacking energy: -160.083 Base-Backbone interact. energy: -0.001 local terms energy: -168.452372 where: bonds (distance) C4'-P energy: -30.200 bonds (distance) P-C4' energy: -28.160 flat angles C4'-P-C4' energy: -33.396 flat angles P-C4'-P energy: -26.165 tors. eta vs tors. theta energy: -50.532 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: 7 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -581.308597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.308597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.601841 (E_RNA) where: Base-Base interactions energy: -421.311 where: short stacking energy: -160.234 Base-Backbone interact. energy: -0.001 local terms energy: -160.289480 where: bonds (distance) C4'-P energy: -24.103 bonds (distance) P-C4' energy: -25.295 flat angles C4'-P-C4' energy: -32.027 flat angles P-C4'-P energy: -28.105 tors. eta vs tors. theta energy: -50.760 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -576.989634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.989634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.532833 (E_RNA) where: Base-Base interactions energy: -418.559 where: short stacking energy: -160.776 Base-Backbone interact. energy: -0.007 local terms energy: -158.966174 where: bonds (distance) C4'-P energy: -27.585 bonds (distance) P-C4' energy: -26.288 flat angles C4'-P-C4' energy: -31.754 flat angles P-C4'-P energy: -22.839 tors. eta vs tors. theta energy: -50.500 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -558.122576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.122576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.509487 (E_RNA) where: Base-Base interactions energy: -406.909 where: short stacking energy: -153.246 Base-Backbone interact. energy: -0.003 local terms energy: -151.597410 where: bonds (distance) C4'-P energy: -21.055 bonds (distance) P-C4' energy: -28.912 flat angles C4'-P-C4' energy: -30.976 flat angles P-C4'-P energy: -20.893 tors. eta vs tors. theta energy: -49.762 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -563.717803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.717803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.377168 (E_RNA) where: Base-Base interactions energy: -409.995 where: short stacking energy: -155.518 Base-Backbone interact. energy: -0.010 local terms energy: -154.372021 where: bonds (distance) C4'-P energy: -30.615 bonds (distance) P-C4' energy: -23.648 flat angles C4'-P-C4' energy: -28.379 flat angles P-C4'-P energy: -21.773 tors. eta vs tors. theta energy: -49.957 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -559.943245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.943245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.426357 (E_RNA) where: Base-Base interactions energy: -408.603 where: short stacking energy: -156.886 Base-Backbone interact. energy: -0.010 local terms energy: -151.813952 where: bonds (distance) C4'-P energy: -23.055 bonds (distance) P-C4' energy: -26.888 flat angles C4'-P-C4' energy: -31.116 flat angles P-C4'-P energy: -23.480 tors. eta vs tors. theta energy: -47.275 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: 8, replica: 8 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -548.668864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.668864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.946663 (E_RNA) where: Base-Base interactions energy: -404.277 where: short stacking energy: -153.192 Base-Backbone interact. energy: -0.073 local terms energy: -145.344087 where: bonds (distance) C4'-P energy: -23.474 bonds (distance) P-C4' energy: -24.586 flat angles C4'-P-C4' energy: -32.474 flat angles P-C4'-P energy: -15.197 tors. eta vs tors. theta energy: -49.614 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.747 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -495.462658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.462658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.027230 (E_RNA) where: Base-Base interactions energy: -371.870 where: short stacking energy: -137.187 Base-Backbone interact. energy: 0.077 local terms energy: -125.343373 where: bonds (distance) C4'-P energy: -23.480 bonds (distance) P-C4' energy: -19.417 flat angles C4'-P-C4' energy: -22.796 flat angles P-C4'-P energy: -20.239 tors. eta vs tors. theta energy: -39.412 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.109 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -459.568806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.568806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.707117 (E_RNA) where: Base-Base interactions energy: -344.511 where: short stacking energy: -139.192 Base-Backbone interact. energy: -0.056 local terms energy: -146.139678 where: bonds (distance) C4'-P energy: -25.796 bonds (distance) P-C4' energy: -23.287 flat angles C4'-P-C4' energy: -28.196 flat angles P-C4'-P energy: -24.239 tors. eta vs tors. theta energy: -44.621 Dist. restrs. and SS energy: 31.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -591.137999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.137999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.225744 (E_RNA) where: Base-Base interactions energy: -432.553 where: short stacking energy: -166.246 Base-Backbone interact. energy: -0.001 local terms energy: -158.671314 where: bonds (distance) C4'-P energy: -26.081 bonds (distance) P-C4' energy: -25.144 flat angles C4'-P-C4' energy: -30.964 flat angles P-C4'-P energy: -26.365 tors. eta vs tors. theta energy: -50.117 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: 6 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -592.311461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.311461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.611350 (E_RNA) where: Base-Base interactions energy: -423.479 where: short stacking energy: -161.940 Base-Backbone interact. energy: -0.004 local terms energy: -169.128862 where: bonds (distance) C4'-P energy: -27.796 bonds (distance) P-C4' energy: -31.442 flat angles C4'-P-C4' energy: -35.439 flat angles P-C4'-P energy: -22.656 tors. eta vs tors. theta energy: -51.796 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: 7 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -574.966158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.966158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.139620 (E_RNA) where: Base-Base interactions energy: -419.322 where: short stacking energy: -160.559 Base-Backbone interact. energy: -0.007 local terms energy: -155.810002 where: bonds (distance) C4'-P energy: -24.679 bonds (distance) P-C4' energy: -29.474 flat angles C4'-P-C4' energy: -30.426 flat angles P-C4'-P energy: -21.746 tors. eta vs tors. theta energy: -49.485 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: 1 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -576.031754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.031754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.724615 (E_RNA) where: Base-Base interactions energy: -421.517 where: short stacking energy: -163.014 Base-Backbone interact. energy: -0.003 local terms energy: -155.204382 where: bonds (distance) C4'-P energy: -20.671 bonds (distance) P-C4' energy: -30.571 flat angles C4'-P-C4' energy: -29.193 flat angles P-C4'-P energy: -24.144 tors. eta vs tors. theta energy: -50.625 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -573.420412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.420412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.800873 (E_RNA) where: Base-Base interactions energy: -424.974 where: short stacking energy: -161.521 Base-Backbone interact. energy: -0.001 local terms energy: -149.522582 where: bonds (distance) C4'-P energy: -26.374 bonds (distance) P-C4' energy: -23.314 flat angles C4'-P-C4' energy: -26.680 flat angles P-C4'-P energy: -24.220 tors. eta vs tors. theta energy: -48.935 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.696 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -556.052787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.052787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.533311 (E_RNA) where: Base-Base interactions energy: -407.758 where: short stacking energy: -154.199 Base-Backbone interact. energy: -0.015 local terms energy: -148.760836 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -25.557 flat angles C4'-P-C4' energy: -30.939 flat angles P-C4'-P energy: -18.901 tors. eta vs tors. theta energy: -48.951 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -552.859113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.859113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.395254 (E_RNA) where: Base-Base interactions energy: -403.234 where: short stacking energy: -151.650 Base-Backbone interact. energy: -0.000 local terms energy: -150.161198 where: bonds (distance) C4'-P energy: -27.658 bonds (distance) P-C4' energy: -24.590 flat angles C4'-P-C4' energy: -29.842 flat angles P-C4'-P energy: -20.569 tors. eta vs tors. theta energy: -47.504 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -551.946778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.946778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.915932 (E_RNA) where: Base-Base interactions energy: -404.712 where: short stacking energy: -151.514 Base-Backbone interact. energy: -0.006 local terms energy: -148.198562 where: bonds (distance) C4'-P energy: -21.699 bonds (distance) P-C4' energy: -28.276 flat angles C4'-P-C4' energy: -30.914 flat angles P-C4'-P energy: -17.947 tors. eta vs tors. theta energy: -49.363 Dist. restrs. and SS energy: 0.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -499.751527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.751527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.302802 (E_RNA) where: Base-Base interactions energy: -380.058 where: short stacking energy: -141.719 Base-Backbone interact. energy: -0.425 local terms energy: -120.094441 where: bonds (distance) C4'-P energy: -15.388 bonds (distance) P-C4' energy: -21.055 flat angles C4'-P-C4' energy: -28.290 flat angles P-C4'-P energy: -15.820 tors. eta vs tors. theta energy: -39.540 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.274 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -469.981627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.981627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.027752 (E_RNA) where: Base-Base interactions energy: -370.997 where: short stacking energy: -138.221 Base-Backbone interact. energy: -0.009 local terms energy: -122.022366 where: bonds (distance) C4'-P energy: -21.690 bonds (distance) P-C4' energy: -16.120 flat angles C4'-P-C4' energy: -23.348 flat angles P-C4'-P energy: -20.051 tors. eta vs tors. theta energy: -40.813 Dist. restrs. and SS energy: 23.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -605.577316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.577316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.834479 (E_RNA) where: Base-Base interactions energy: -437.801 where: short stacking energy: -166.263 Base-Backbone interact. energy: -0.002 local terms energy: -168.030896 where: bonds (distance) C4'-P energy: -27.931 bonds (distance) P-C4' energy: -29.481 flat angles C4'-P-C4' energy: -34.398 flat angles P-C4'-P energy: -25.190 tors. eta vs tors. theta energy: -51.030 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: 6 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -593.006502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.006502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.378552 (E_RNA) where: Base-Base interactions energy: -432.118 where: short stacking energy: -168.850 Base-Backbone interact. energy: -0.001 local terms energy: -161.260351 where: bonds (distance) C4'-P energy: -30.271 bonds (distance) P-C4' energy: -24.723 flat angles C4'-P-C4' energy: -30.767 flat angles P-C4'-P energy: -23.990 tors. eta vs tors. theta energy: -51.510 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -580.784999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.784999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.091590 (E_RNA) where: Base-Base interactions energy: -427.928 where: short stacking energy: -162.961 Base-Backbone interact. energy: -0.002 local terms energy: -153.161501 where: bonds (distance) C4'-P energy: -22.638 bonds (distance) P-C4' energy: -28.046 flat angles C4'-P-C4' energy: -33.913 flat angles P-C4'-P energy: -16.549 tors. eta vs tors. theta energy: -52.015 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -576.432898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.432898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.658496 (E_RNA) where: Base-Base interactions energy: -429.567 where: short stacking energy: -161.459 Base-Backbone interact. energy: -0.002 local terms energy: -147.088722 where: bonds (distance) C4'-P energy: -23.618 bonds (distance) P-C4' energy: -25.066 flat angles C4'-P-C4' energy: -30.088 flat angles P-C4'-P energy: -17.945 tors. eta vs tors. theta energy: -50.371 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: 5 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -579.316184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.316184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.625991 (E_RNA) where: Base-Base interactions energy: -416.070 where: short stacking energy: -163.668 Base-Backbone interact. energy: -0.002 local terms energy: -163.554492 where: bonds (distance) C4'-P energy: -28.305 bonds (distance) P-C4' energy: -26.836 flat angles C4'-P-C4' energy: -32.716 flat angles P-C4'-P energy: -23.511 tors. eta vs tors. theta energy: -52.186 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -549.720494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.720494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.235811 (E_RNA) where: Base-Base interactions energy: -415.539 where: short stacking energy: -159.472 Base-Backbone interact. energy: -0.003 local terms energy: -135.676896 where: bonds (distance) C4'-P energy: -13.864 bonds (distance) P-C4' energy: -21.469 flat angles C4'-P-C4' energy: -30.452 flat angles P-C4'-P energy: -20.490 tors. eta vs tors. theta energy: -49.401 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.983 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -555.676939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.676939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.179629 (E_RNA) where: Base-Base interactions energy: -404.245 where: short stacking energy: -157.610 Base-Backbone interact. energy: -0.005 local terms energy: -152.751793 where: bonds (distance) C4'-P energy: -23.494 bonds (distance) P-C4' energy: -27.342 flat angles C4'-P-C4' energy: -32.880 flat angles P-C4'-P energy: -20.938 tors. eta vs tors. theta energy: -48.098 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.823 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -554.362278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.362278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.570590 (E_RNA) where: Base-Base interactions energy: -410.923 where: short stacking energy: -154.350 Base-Backbone interact. energy: -0.050 local terms energy: -143.597854 where: bonds (distance) C4'-P energy: -23.099 bonds (distance) P-C4' energy: -13.798 flat angles C4'-P-C4' energy: -33.458 flat angles P-C4'-P energy: -25.204 tors. eta vs tors. theta energy: -48.039 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: 9 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -494.886550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.886550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.394787 (E_RNA) where: Base-Base interactions energy: -358.924 where: short stacking energy: -131.121 Base-Backbone interact. energy: 0.643 local terms energy: -137.518672 where: bonds (distance) C4'-P energy: -24.950 bonds (distance) P-C4' energy: -25.015 flat angles C4'-P-C4' energy: -27.984 flat angles P-C4'-P energy: -23.124 tors. eta vs tors. theta energy: -36.446 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.405 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -451.532650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.532650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.407410 (E_RNA) where: Base-Base interactions energy: -352.167 where: short stacking energy: -136.590 Base-Backbone interact. energy: -0.087 local terms energy: -127.153627 where: bonds (distance) C4'-P energy: -15.948 bonds (distance) P-C4' energy: -25.676 flat angles C4'-P-C4' energy: -25.461 flat angles P-C4'-P energy: -20.794 tors. eta vs tors. theta energy: -39.274 Dist. restrs. and SS energy: 27.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -602.886573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.886573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.162098 (E_RNA) where: Base-Base interactions energy: -427.859 where: short stacking energy: -165.072 Base-Backbone interact. energy: -0.001 local terms energy: -175.302802 where: bonds (distance) C4'-P energy: -29.069 bonds (distance) P-C4' energy: -27.644 flat angles C4'-P-C4' energy: -35.524 flat angles P-C4'-P energy: -29.170 tors. eta vs tors. theta energy: -53.895 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: 1 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -599.752548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.752548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.236548 (E_RNA) where: Base-Base interactions energy: -430.253 where: short stacking energy: -169.296 Base-Backbone interact. energy: -0.003 local terms energy: -169.981124 where: bonds (distance) C4'-P energy: -26.849 bonds (distance) P-C4' energy: -30.238 flat angles C4'-P-C4' energy: -35.125 flat angles P-C4'-P energy: -25.854 tors. eta vs tors. theta energy: -51.915 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -579.896284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.896284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.099223 (E_RNA) where: Base-Base interactions energy: -423.503 where: short stacking energy: -159.970 Base-Backbone interact. energy: -0.001 local terms energy: -156.595301 where: bonds (distance) C4'-P energy: -26.069 bonds (distance) P-C4' energy: -27.453 flat angles C4'-P-C4' energy: -30.296 flat angles P-C4'-P energy: -24.320 tors. eta vs tors. theta energy: -48.457 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: 5 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -565.027708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.027708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.175968 (E_RNA) where: Base-Base interactions energy: -417.830 where: short stacking energy: -157.450 Base-Backbone interact. energy: -0.002 local terms energy: -147.343848 where: bonds (distance) C4'-P energy: -22.028 bonds (distance) P-C4' energy: -24.687 flat angles C4'-P-C4' energy: -31.683 flat angles P-C4'-P energy: -23.034 tors. eta vs tors. theta energy: -45.911 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: 5, replica: 7 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -572.012797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.012797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.421498 (E_RNA) where: Base-Base interactions energy: -415.635 where: short stacking energy: -159.051 Base-Backbone interact. energy: -0.001 local terms energy: -156.785035 where: bonds (distance) C4'-P energy: -24.809 bonds (distance) P-C4' energy: -26.225 flat angles C4'-P-C4' energy: -29.900 flat angles P-C4'-P energy: -26.659 tors. eta vs tors. theta energy: -49.192 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -556.660537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.660537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.962886 (E_RNA) where: Base-Base interactions energy: -411.282 where: short stacking energy: -160.922 Base-Backbone interact. energy: -0.005 local terms energy: -147.710274 where: bonds (distance) C4'-P energy: -21.999 bonds (distance) P-C4' energy: -25.806 flat angles C4'-P-C4' energy: -28.671 flat angles P-C4'-P energy: -21.176 tors. eta vs tors. theta energy: -50.057 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.034 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -559.865572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.865572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.232663 (E_RNA) where: Base-Base interactions energy: -414.250 where: short stacking energy: -160.029 Base-Backbone interact. energy: -0.016 local terms energy: -145.966903 where: bonds (distance) C4'-P energy: -17.841 bonds (distance) P-C4' energy: -24.822 flat angles C4'-P-C4' energy: -30.635 flat angles P-C4'-P energy: -24.439 tors. eta vs tors. theta energy: -48.230 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -482.992773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.992773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.097112 (E_RNA) where: Base-Base interactions energy: -361.282 where: short stacking energy: -129.622 Base-Backbone interact. energy: 3.098 local terms energy: -127.736851 where: bonds (distance) C4'-P energy: -21.552 bonds (distance) P-C4' energy: -22.714 flat angles C4'-P-C4' energy: -28.776 flat angles P-C4'-P energy: -21.159 tors. eta vs tors. theta energy: -33.536 Dist. restrs. and SS energy: 1.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.823 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -532.544572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.544572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.173933 (E_RNA) where: Base-Base interactions energy: -382.364 where: short stacking energy: -141.202 Base-Backbone interact. energy: -0.005 local terms energy: -150.804733 where: bonds (distance) C4'-P energy: -27.920 bonds (distance) P-C4' energy: -26.434 flat angles C4'-P-C4' energy: -28.674 flat angles P-C4'-P energy: -20.261 tors. eta vs tors. theta energy: -47.516 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: 10, replica: 3 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -460.231715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.231715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.734448 (E_RNA) where: Base-Base interactions energy: -364.697 where: short stacking energy: -140.061 Base-Backbone interact. energy: -0.046 local terms energy: -121.990720 where: bonds (distance) C4'-P energy: -13.282 bonds (distance) P-C4' energy: -20.428 flat angles C4'-P-C4' energy: -28.428 flat angles P-C4'-P energy: -16.432 tors. eta vs tors. theta energy: -43.420 Dist. restrs. and SS energy: 26.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -595.987371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.987371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.291523 (E_RNA) where: Base-Base interactions energy: -434.164 where: short stacking energy: -167.832 Base-Backbone interact. energy: -0.000 local terms energy: -162.127609 where: bonds (distance) C4'-P energy: -26.098 bonds (distance) P-C4' energy: -25.934 flat angles C4'-P-C4' energy: -31.545 flat angles P-C4'-P energy: -28.278 tors. eta vs tors. theta energy: -50.273 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: 1 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -578.818975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.818975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.126988 (E_RNA) where: Base-Base interactions energy: -423.443 where: short stacking energy: -161.173 Base-Backbone interact. energy: -0.002 local terms energy: -155.962288 where: bonds (distance) C4'-P energy: -30.200 bonds (distance) P-C4' energy: -20.829 flat angles C4'-P-C4' energy: -29.902 flat angles P-C4'-P energy: -24.936 tors. eta vs tors. theta energy: -50.095 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.280 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -582.781729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.781729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.992132 (E_RNA) where: Base-Base interactions energy: -424.372 where: short stacking energy: -158.743 Base-Backbone interact. energy: -0.001 local terms energy: -158.619006 where: bonds (distance) C4'-P energy: -29.039 bonds (distance) P-C4' energy: -27.814 flat angles C4'-P-C4' energy: -27.002 flat angles P-C4'-P energy: -24.514 tors. eta vs tors. theta energy: -50.250 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: 5 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -589.409299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.409299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.563817 (E_RNA) where: Base-Base interactions energy: -423.498 where: short stacking energy: -159.718 Base-Backbone interact. energy: -0.003 local terms energy: -166.062832 where: bonds (distance) C4'-P energy: -25.712 bonds (distance) P-C4' energy: -31.520 flat angles C4'-P-C4' energy: -31.591 flat angles P-C4'-P energy: -24.673 tors. eta vs tors. theta energy: -52.567 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -566.764097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.764097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.937697 (E_RNA) where: Base-Base interactions energy: -413.599 where: short stacking energy: -156.626 Base-Backbone interact. energy: -0.003 local terms energy: -153.539994 where: bonds (distance) C4'-P energy: -27.612 bonds (distance) P-C4' energy: -30.139 flat angles C4'-P-C4' energy: -29.418 flat angles P-C4'-P energy: -20.820 tors. eta vs tors. theta energy: -45.551 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -571.165018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.165018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.264183 (E_RNA) where: Base-Base interactions energy: -407.345 where: short stacking energy: -153.288 Base-Backbone interact. energy: -0.001 local terms energy: -163.918384 where: bonds (distance) C4'-P energy: -27.844 bonds (distance) P-C4' energy: -27.862 flat angles C4'-P-C4' energy: -34.672 flat angles P-C4'-P energy: -21.041 tors. eta vs tors. theta energy: -52.500 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: 9 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -504.463994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.463994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.955727 (E_RNA) where: Base-Base interactions energy: -354.463 where: short stacking energy: -141.858 Base-Backbone interact. energy: -0.441 local terms energy: -152.051219 where: bonds (distance) C4'-P energy: -26.230 bonds (distance) P-C4' energy: -29.283 flat angles C4'-P-C4' energy: -29.772 flat angles P-C4'-P energy: -20.462 tors. eta vs tors. theta energy: -46.305 Dist. restrs. and SS energy: 2.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -532.619637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.619637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.293389 (E_RNA) where: Base-Base interactions energy: -388.931 where: short stacking energy: -151.595 Base-Backbone interact. energy: -0.246 local terms energy: -144.116121 where: bonds (distance) C4'-P energy: -23.499 bonds (distance) P-C4' energy: -21.245 flat angles C4'-P-C4' energy: -29.051 flat angles P-C4'-P energy: -21.615 tors. eta vs tors. theta energy: -48.707 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -541.573458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.573458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.996383 (E_RNA) where: Base-Base interactions energy: -409.807 where: short stacking energy: -154.973 Base-Backbone interact. energy: -0.174 local terms energy: -132.014870 where: bonds (distance) C4'-P energy: -23.036 bonds (distance) P-C4' energy: -17.563 flat angles C4'-P-C4' energy: -27.545 flat angles P-C4'-P energy: -18.240 tors. eta vs tors. theta energy: -45.630 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -456.413559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.413559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.430265 (E_RNA) where: Base-Base interactions energy: -360.098 where: short stacking energy: -138.154 Base-Backbone interact. energy: -0.036 local terms energy: -122.296620 where: bonds (distance) C4'-P energy: -19.112 bonds (distance) P-C4' energy: -20.369 flat angles C4'-P-C4' energy: -25.612 flat angles P-C4'-P energy: -13.409 tors. eta vs tors. theta energy: -43.794 Dist. restrs. and SS energy: 26.017 (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: 10 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -607.084354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.084354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.119580 (E_RNA) where: Base-Base interactions energy: -437.951 where: short stacking energy: -170.034 Base-Backbone interact. energy: -0.156 local terms energy: -170.031136 where: bonds (distance) C4'-P energy: -27.750 bonds (distance) P-C4' energy: -32.858 flat angles C4'-P-C4' energy: -33.322 flat angles P-C4'-P energy: -26.279 tors. eta vs tors. theta energy: -49.822 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.019 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -583.357599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.357599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.935935 (E_RNA) where: Base-Base interactions energy: -422.200 where: short stacking energy: -160.374 Base-Backbone interact. energy: -0.004 local terms energy: -161.731869 where: bonds (distance) C4'-P energy: -28.996 bonds (distance) P-C4' energy: -27.907 flat angles C4'-P-C4' energy: -33.400 flat angles P-C4'-P energy: -21.431 tors. eta vs tors. theta energy: -49.998 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: 3, replica: 1 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -580.411079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.411079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.688202 (E_RNA) where: Base-Base interactions energy: -423.572 where: short stacking energy: -160.786 Base-Backbone interact. energy: -0.001 local terms energy: -157.115844 where: bonds (distance) C4'-P energy: -27.556 bonds (distance) P-C4' energy: -21.351 flat angles C4'-P-C4' energy: -35.575 flat angles P-C4'-P energy: -21.575 tors. eta vs tors. theta energy: -51.060 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: 8 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -569.508919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.508919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.887683 (E_RNA) where: Base-Base interactions energy: -409.869 where: short stacking energy: -158.844 Base-Backbone interact. energy: -0.035 local terms energy: -161.048814 where: bonds (distance) C4'-P energy: -27.497 bonds (distance) P-C4' energy: -33.241 flat angles C4'-P-C4' energy: -33.177 flat angles P-C4'-P energy: -17.821 tors. eta vs tors. theta energy: -49.313 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.065 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -568.775905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.775905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.329211 (E_RNA) where: Base-Base interactions energy: -417.031 where: short stacking energy: -161.592 Base-Backbone interact. energy: -0.057 local terms energy: -152.240640 where: bonds (distance) C4'-P energy: -24.705 bonds (distance) P-C4' energy: -23.825 flat angles C4'-P-C4' energy: -28.765 flat angles P-C4'-P energy: -24.388 tors. eta vs tors. theta energy: -50.557 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -559.472827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.472827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.712589 (E_RNA) where: Base-Base interactions energy: -405.463 where: short stacking energy: -153.440 Base-Backbone interact. energy: -0.145 local terms energy: -154.103936 where: bonds (distance) C4'-P energy: -29.356 bonds (distance) P-C4' energy: -21.623 flat angles C4'-P-C4' energy: -32.513 flat angles P-C4'-P energy: -20.016 tors. eta vs tors. theta energy: -50.596 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: 9 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -513.989026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.989026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.343736 (E_RNA) where: Base-Base interactions energy: -377.537 where: short stacking energy: -148.809 Base-Backbone interact. energy: -0.006 local terms energy: -139.800290 where: bonds (distance) C4'-P energy: -27.415 bonds (distance) P-C4' energy: -24.783 flat angles C4'-P-C4' energy: -34.352 flat angles P-C4'-P energy: -8.791 tors. eta vs tors. theta energy: -44.460 Dist. restrs. and SS energy: 3.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -539.603240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.603240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.393475 (E_RNA) where: Base-Base interactions energy: -398.766 where: short stacking energy: -155.376 Base-Backbone interact. energy: -0.032 local terms energy: -141.595876 where: bonds (distance) C4'-P energy: -27.235 bonds (distance) P-C4' energy: -26.428 flat angles C4'-P-C4' energy: -25.536 flat angles P-C4'-P energy: -16.984 tors. eta vs tors. theta energy: -45.413 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -536.636795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.636795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.182435 (E_RNA) where: Base-Base interactions energy: -401.237 where: short stacking energy: -150.461 Base-Backbone interact. energy: -0.001 local terms energy: -135.944906 where: bonds (distance) C4'-P energy: -26.113 bonds (distance) P-C4' energy: -20.345 flat angles C4'-P-C4' energy: -27.521 flat angles P-C4'-P energy: -17.871 tors. eta vs tors. theta energy: -44.094 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: 10, replica: 3 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -481.519601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.519601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.500799 (E_RNA) where: Base-Base interactions energy: -370.914 where: short stacking energy: -147.030 Base-Backbone interact. energy: 0.046 local terms energy: -131.632644 where: bonds (distance) C4'-P energy: -9.488 bonds (distance) P-C4' energy: -22.781 flat angles C4'-P-C4' energy: -29.115 flat angles P-C4'-P energy: -24.259 tors. eta vs tors. theta energy: -45.990 Dist. restrs. and SS energy: 20.981 (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: 10 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -597.908642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.908642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.431944 (E_RNA) where: Base-Base interactions energy: -429.702 where: short stacking energy: -166.653 Base-Backbone interact. energy: -0.000 local terms energy: -168.730062 where: bonds (distance) C4'-P energy: -27.092 bonds (distance) P-C4' energy: -25.648 flat angles C4'-P-C4' energy: -33.948 flat angles P-C4'-P energy: -29.185 tors. eta vs tors. theta energy: -52.858 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -579.853929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.853929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.926266 (E_RNA) where: Base-Base interactions energy: -425.149 where: short stacking energy: -163.086 Base-Backbone interact. energy: -0.043 local terms energy: -154.734416 where: bonds (distance) C4'-P energy: -31.535 bonds (distance) P-C4' energy: -31.308 flat angles C4'-P-C4' energy: -24.433 flat angles P-C4'-P energy: -18.124 tors. eta vs tors. theta energy: -49.335 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -569.458392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.458392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.810251 (E_RNA) where: Base-Base interactions energy: -418.651 where: short stacking energy: -158.968 Base-Backbone interact. energy: -0.283 local terms energy: -153.371665 where: bonds (distance) C4'-P energy: -23.624 bonds (distance) P-C4' energy: -25.600 flat angles C4'-P-C4' energy: -34.382 flat angles P-C4'-P energy: -19.473 tors. eta vs tors. theta energy: -50.292 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.495 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -574.047719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.047719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.549587 (E_RNA) where: Base-Base interactions energy: -416.719 where: short stacking energy: -163.071 Base-Backbone interact. energy: -0.281 local terms energy: -158.371734 where: bonds (distance) C4'-P energy: -26.840 bonds (distance) P-C4' energy: -25.670 flat angles C4'-P-C4' energy: -31.693 flat angles P-C4'-P energy: -24.976 tors. eta vs tors. theta energy: -49.193 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.822 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -567.015768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.015768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.460744 (E_RNA) where: Base-Base interactions energy: -410.783 where: short stacking energy: -160.392 Base-Backbone interact. energy: -0.000 local terms energy: -156.677232 where: bonds (distance) C4'-P energy: -26.690 bonds (distance) P-C4' energy: -30.192 flat angles C4'-P-C4' energy: -28.081 flat angles P-C4'-P energy: -23.320 tors. eta vs tors. theta energy: -48.394 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: 5 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -562.191385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.191385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.510952 (E_RNA) where: Base-Base interactions energy: -412.709 where: short stacking energy: -158.214 Base-Backbone interact. energy: -0.238 local terms energy: -149.563851 where: bonds (distance) C4'-P energy: -18.804 bonds (distance) P-C4' energy: -22.001 flat angles C4'-P-C4' energy: -33.442 flat angles P-C4'-P energy: -24.328 tors. eta vs tors. theta energy: -50.989 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -543.761920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.761920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.026462 (E_RNA) where: Base-Base interactions energy: -407.219 where: short stacking energy: -156.636 Base-Backbone interact. energy: -0.002 local terms energy: -136.804774 where: bonds (distance) C4'-P energy: -20.319 bonds (distance) P-C4' energy: -19.292 flat angles C4'-P-C4' energy: -27.388 flat angles P-C4'-P energy: -20.401 tors. eta vs tors. theta energy: -49.406 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -548.509349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.509349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.819179 (E_RNA) where: Base-Base interactions energy: -392.700 where: short stacking energy: -149.148 Base-Backbone interact. energy: -0.001 local terms energy: -156.118048 where: bonds (distance) C4'-P energy: -26.029 bonds (distance) P-C4' energy: -26.583 flat angles C4'-P-C4' energy: -31.814 flat angles P-C4'-P energy: -22.325 tors. eta vs tors. theta energy: -49.367 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -532.010057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.010057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.238923 (E_RNA) where: Base-Base interactions energy: -397.991 where: short stacking energy: -161.882 Base-Backbone interact. energy: -0.001 local terms energy: -135.246584 where: bonds (distance) C4'-P energy: -24.799 bonds (distance) P-C4' energy: -20.862 flat angles C4'-P-C4' energy: -22.710 flat angles P-C4'-P energy: -19.854 tors. eta vs tors. theta energy: -47.022 Dist. restrs. and SS energy: 1.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -468.929937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.929937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.606706 (E_RNA) where: Base-Base interactions energy: -354.592 where: short stacking energy: -138.495 Base-Backbone interact. energy: -0.019 local terms energy: -134.334667 where: bonds (distance) C4'-P energy: -25.655 bonds (distance) P-C4' energy: -24.661 flat angles C4'-P-C4' energy: -22.007 flat angles P-C4'-P energy: -15.603 tors. eta vs tors. theta energy: -46.408 Dist. restrs. and SS energy: 19.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.339 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -592.764782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.764782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.137509 (E_RNA) where: Base-Base interactions energy: -425.127 where: short stacking energy: -164.879 Base-Backbone interact. energy: -0.001 local terms energy: -168.127539 where: bonds (distance) C4'-P energy: -30.861 bonds (distance) P-C4' energy: -35.427 flat angles C4'-P-C4' energy: -30.306 flat angles P-C4'-P energy: -26.342 tors. eta vs tors. theta energy: -45.192 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -588.110801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.110801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.787127 (E_RNA) where: Base-Base interactions energy: -424.073 where: short stacking energy: -162.475 Base-Backbone interact. energy: -0.429 local terms energy: -164.285181 where: bonds (distance) C4'-P energy: -23.532 bonds (distance) P-C4' energy: -29.670 flat angles C4'-P-C4' energy: -36.454 flat angles P-C4'-P energy: -23.906 tors. eta vs tors. theta energy: -50.724 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: 3, replica: 6 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -579.559364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.559364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.683332 (E_RNA) where: Base-Base interactions energy: -424.182 where: short stacking energy: -163.397 Base-Backbone interact. energy: -0.002 local terms energy: -155.499217 where: bonds (distance) C4'-P energy: -24.216 bonds (distance) P-C4' energy: -31.577 flat angles C4'-P-C4' energy: -29.200 flat angles P-C4'-P energy: -19.188 tors. eta vs tors. theta energy: -51.319 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: 7 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -583.319383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.319383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.535876 (E_RNA) where: Base-Base interactions energy: -418.931 where: short stacking energy: -160.369 Base-Backbone interact. energy: -0.001 local terms energy: -164.604534 where: bonds (distance) C4'-P energy: -29.513 bonds (distance) P-C4' energy: -30.472 flat angles C4'-P-C4' energy: -30.691 flat angles P-C4'-P energy: -23.590 tors. eta vs tors. theta energy: -50.339 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -567.087145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.087145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.517532 (E_RNA) where: Base-Base interactions energy: -415.121 where: short stacking energy: -157.731 Base-Backbone interact. energy: -0.001 local terms energy: -152.395655 where: bonds (distance) C4'-P energy: -25.440 bonds (distance) P-C4' energy: -23.255 flat angles C4'-P-C4' energy: -31.992 flat angles P-C4'-P energy: -22.649 tors. eta vs tors. theta energy: -49.059 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: 5 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -569.952863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.952863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.388047 (E_RNA) where: Base-Base interactions energy: -411.568 where: short stacking energy: -163.160 Base-Backbone interact. energy: -0.011 local terms energy: -158.808899 where: bonds (distance) C4'-P energy: -25.218 bonds (distance) P-C4' energy: -21.522 flat angles C4'-P-C4' energy: -34.747 flat angles P-C4'-P energy: -26.711 tors. eta vs tors. theta energy: -50.611 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -543.738588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.738588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.366250 (E_RNA) where: Base-Base interactions energy: -399.011 where: short stacking energy: -151.611 Base-Backbone interact. energy: -0.002 local terms energy: -145.353803 where: bonds (distance) C4'-P energy: -26.574 bonds (distance) P-C4' energy: -25.943 flat angles C4'-P-C4' energy: -27.938 flat angles P-C4'-P energy: -15.644 tors. eta vs tors. theta energy: -49.255 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -556.070450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.070450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.354236 (E_RNA) where: Base-Base interactions energy: -407.014 where: short stacking energy: -154.748 Base-Backbone interact. energy: -0.003 local terms energy: -150.010095 where: bonds (distance) C4'-P energy: -25.400 bonds (distance) P-C4' energy: -22.228 flat angles C4'-P-C4' energy: -30.592 flat angles P-C4'-P energy: -22.441 tors. eta vs tors. theta energy: -49.349 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.673 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -544.298308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.298308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.786931 (E_RNA) where: Base-Base interactions energy: -401.885 where: short stacking energy: -150.020 Base-Backbone interact. energy: -0.003 local terms energy: -142.899012 where: bonds (distance) C4'-P energy: -23.367 bonds (distance) P-C4' energy: -26.192 flat angles C4'-P-C4' energy: -27.378 flat angles P-C4'-P energy: -19.242 tors. eta vs tors. theta energy: -46.719 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: 10, replica: 3 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -466.198956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.198956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.545837 (E_RNA) where: Base-Base interactions energy: -348.521 where: short stacking energy: -140.577 Base-Backbone interact. energy: -0.033 local terms energy: -138.991967 where: bonds (distance) C4'-P energy: -19.917 bonds (distance) P-C4' energy: -24.916 flat angles C4'-P-C4' energy: -29.946 flat angles P-C4'-P energy: -17.603 tors. eta vs tors. theta energy: -46.610 Dist. restrs. and SS energy: 21.347 (S_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: 94 Temperature: 0.900000 Total energy: -593.843357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.843357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.949553 (E_RNA) where: Base-Base interactions energy: -437.580 where: short stacking energy: -169.195 Base-Backbone interact. energy: -0.011 local terms energy: -156.357966 where: bonds (distance) C4'-P energy: -25.086 bonds (distance) P-C4' energy: -20.643 flat angles C4'-P-C4' energy: -33.488 flat angles P-C4'-P energy: -25.920 tors. eta vs tors. theta energy: -51.221 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: 10 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -594.145887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.145887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.222755 (E_RNA) where: Base-Base interactions energy: -432.955 where: short stacking energy: -162.882 Base-Backbone interact. energy: -0.011 local terms energy: -161.257225 where: bonds (distance) C4'-P energy: -26.053 bonds (distance) P-C4' energy: -27.903 flat angles C4'-P-C4' energy: -32.563 flat angles P-C4'-P energy: -24.338 tors. eta vs tors. theta energy: -50.401 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: 7 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -589.481531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.481531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.921866 (E_RNA) where: Base-Base interactions energy: -427.893 where: short stacking energy: -166.750 Base-Backbone interact. energy: -0.003 local terms energy: -162.026242 where: bonds (distance) C4'-P energy: -27.076 bonds (distance) P-C4' energy: -30.978 flat angles C4'-P-C4' energy: -29.995 flat angles P-C4'-P energy: -22.681 tors. eta vs tors. theta energy: -51.295 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: 6 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -581.404489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.404489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.538308 (E_RNA) where: Base-Base interactions energy: -424.260 where: short stacking energy: -163.477 Base-Backbone interact. energy: -0.002 local terms energy: -157.276626 where: bonds (distance) C4'-P energy: -26.420 bonds (distance) P-C4' energy: -30.788 flat angles C4'-P-C4' energy: -28.993 flat angles P-C4'-P energy: -20.528 tors. eta vs tors. theta energy: -50.548 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: 5, replica: 5 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -570.728755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.728755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.318331 (E_RNA) where: Base-Base interactions energy: -421.905 where: short stacking energy: -162.442 Base-Backbone interact. energy: -0.002 local terms energy: -149.411599 where: bonds (distance) C4'-P energy: -21.280 bonds (distance) P-C4' energy: -27.914 flat angles C4'-P-C4' energy: -29.308 flat angles P-C4'-P energy: -22.820 tors. eta vs tors. theta energy: -48.091 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -566.526069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.526069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.729054 (E_RNA) where: Base-Base interactions energy: -409.314 where: short stacking energy: -150.921 Base-Backbone interact. energy: -0.000 local terms energy: -157.701962 where: bonds (distance) C4'-P energy: -25.787 bonds (distance) P-C4' energy: -26.455 flat angles C4'-P-C4' energy: -30.466 flat angles P-C4'-P energy: -24.621 tors. eta vs tors. theta energy: -50.373 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.287 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -546.978071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.978071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.615617 (E_RNA) where: Base-Base interactions energy: -392.346 where: short stacking energy: -146.668 Base-Backbone interact. energy: -0.017 local terms energy: -156.253316 where: bonds (distance) C4'-P energy: -26.851 bonds (distance) P-C4' energy: -27.378 flat angles C4'-P-C4' energy: -30.602 flat angles P-C4'-P energy: -23.104 tors. eta vs tors. theta energy: -48.318 Dist. restrs. and SS energy: 1.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -549.148024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.148024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.667048 (E_RNA) where: Base-Base interactions energy: -393.002 where: short stacking energy: -147.262 Base-Backbone interact. energy: -0.490 local terms energy: -156.175119 where: bonds (distance) C4'-P energy: -27.434 bonds (distance) P-C4' energy: -23.786 flat angles C4'-P-C4' energy: -29.781 flat angles P-C4'-P energy: -25.923 tors. eta vs tors. theta energy: -49.252 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -546.785607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.785607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.732601 (E_RNA) where: Base-Base interactions energy: -404.692 where: short stacking energy: -157.161 Base-Backbone interact. energy: -0.001 local terms energy: -143.039558 where: bonds (distance) C4'-P energy: -17.808 bonds (distance) P-C4' energy: -26.497 flat angles C4'-P-C4' energy: -30.458 flat angles P-C4'-P energy: -19.968 tors. eta vs tors. theta energy: -48.308 Dist. restrs. and SS energy: 0.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -468.227358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.227358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.471879 (E_RNA) where: Base-Base interactions energy: -360.972 where: short stacking energy: -139.040 Base-Backbone interact. energy: -0.179 local terms energy: -125.321447 where: bonds (distance) C4'-P energy: -14.089 bonds (distance) P-C4' energy: -21.658 flat angles C4'-P-C4' energy: -27.187 flat angles P-C4'-P energy: -17.800 tors. eta vs tors. theta energy: -44.587 Dist. restrs. and SS energy: 18.245 (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: 8 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -596.323175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.323175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.673456 (E_RNA) where: Base-Base interactions energy: -431.793 where: short stacking energy: -164.077 Base-Backbone interact. energy: -0.001 local terms energy: -165.102975 where: bonds (distance) C4'-P energy: -24.462 bonds (distance) P-C4' energy: -32.269 flat angles C4'-P-C4' energy: -32.589 flat angles P-C4'-P energy: -26.124 tors. eta vs tors. theta energy: -49.660 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -593.404758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.404758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.541250 (E_RNA) where: Base-Base interactions energy: -426.984 where: short stacking energy: -162.582 Base-Backbone interact. energy: 0.376 local terms energy: -166.932814 where: bonds (distance) C4'-P energy: -28.720 bonds (distance) P-C4' energy: -27.738 flat angles C4'-P-C4' energy: -32.962 flat angles P-C4'-P energy: -25.654 tors. eta vs tors. theta energy: -51.858 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: 7 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -577.984808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.984808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.245029 (E_RNA) where: Base-Base interactions energy: -426.295 where: short stacking energy: -162.199 Base-Backbone interact. energy: -0.004 local terms energy: -151.945629 where: bonds (distance) C4'-P energy: -24.279 bonds (distance) P-C4' energy: -28.354 flat angles C4'-P-C4' energy: -27.152 flat angles P-C4'-P energy: -22.725 tors. eta vs tors. theta energy: -49.435 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -582.057180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.057180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.512313 (E_RNA) where: Base-Base interactions energy: -419.913 where: short stacking energy: -158.146 Base-Backbone interact. energy: -0.002 local terms energy: -162.597739 where: bonds (distance) C4'-P energy: -21.384 bonds (distance) P-C4' energy: -30.850 flat angles C4'-P-C4' energy: -32.935 flat angles P-C4'-P energy: -27.085 tors. eta vs tors. theta energy: -50.343 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -566.836445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.836445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.151646 (E_RNA) where: Base-Base interactions energy: -415.427 where: short stacking energy: -158.351 Base-Backbone interact. energy: -0.001 local terms energy: -151.723131 where: bonds (distance) C4'-P energy: -21.853 bonds (distance) P-C4' energy: -30.633 flat angles C4'-P-C4' energy: -27.207 flat angles P-C4'-P energy: -22.604 tors. eta vs tors. theta energy: -49.426 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -569.967070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.967070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.033979 (E_RNA) where: Base-Base interactions energy: -421.987 where: short stacking energy: -158.461 Base-Backbone interact. energy: -0.001 local terms energy: -148.173041 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -22.241 flat angles C4'-P-C4' energy: -29.089 flat angles P-C4'-P energy: -22.778 tors. eta vs tors. theta energy: -48.390 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -549.585271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.585271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.809146 (E_RNA) where: Base-Base interactions energy: -403.580 where: short stacking energy: -155.643 Base-Backbone interact. energy: -0.006 local terms energy: -146.222427 where: bonds (distance) C4'-P energy: -26.686 bonds (distance) P-C4' energy: -22.612 flat angles C4'-P-C4' energy: -29.569 flat angles P-C4'-P energy: -20.130 tors. eta vs tors. theta energy: -47.226 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: 95 Temperature: 1.250000 Total energy: -547.064750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.064750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.567622 (E_RNA) where: Base-Base interactions energy: -408.514 where: short stacking energy: -155.152 Base-Backbone interact. energy: -0.297 local terms energy: -138.756808 where: bonds (distance) C4'-P energy: -24.997 bonds (distance) P-C4' energy: -23.196 flat angles C4'-P-C4' energy: -26.611 flat angles P-C4'-P energy: -14.593 tors. eta vs tors. theta energy: -49.359 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -534.602640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.602640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.035603 (E_RNA) where: Base-Base interactions energy: -393.241 where: short stacking energy: -149.750 Base-Backbone interact. energy: -0.001 local terms energy: -141.793990 where: bonds (distance) C4'-P energy: -16.397 bonds (distance) P-C4' energy: -28.255 flat angles C4'-P-C4' energy: -31.189 flat angles P-C4'-P energy: -16.384 tors. eta vs tors. theta energy: -49.569 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: 3 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -476.089247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.089247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.774107 (E_RNA) where: Base-Base interactions energy: -361.646 where: short stacking energy: -149.547 Base-Backbone interact. energy: -0.002 local terms energy: -134.126012 where: bonds (distance) C4'-P energy: -19.799 bonds (distance) P-C4' energy: -28.351 flat angles C4'-P-C4' energy: -21.932 flat angles P-C4'-P energy: -18.953 tors. eta vs tors. theta energy: -45.090 Dist. restrs. and SS energy: 19.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -600.478965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.478965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.621044 (E_RNA) where: Base-Base interactions energy: -445.367 where: short stacking energy: -172.866 Base-Backbone interact. energy: -0.000 local terms energy: -155.733106 where: bonds (distance) C4'-P energy: -26.810 bonds (distance) P-C4' energy: -24.533 flat angles C4'-P-C4' energy: -30.429 flat angles P-C4'-P energy: -23.532 tors. eta vs tors. theta energy: -50.428 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.479 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -597.955958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.955958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.049374 (E_RNA) where: Base-Base interactions energy: -430.933 where: short stacking energy: -165.505 Base-Backbone interact. energy: -0.001 local terms energy: -167.115264 where: bonds (distance) C4'-P energy: -29.455 bonds (distance) P-C4' energy: -25.743 flat angles C4'-P-C4' energy: -34.952 flat angles P-C4'-P energy: -24.784 tors. eta vs tors. theta energy: -52.181 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -586.263950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.263950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.442012 (E_RNA) where: Base-Base interactions energy: -419.632 where: short stacking energy: -160.781 Base-Backbone interact. energy: -0.001 local terms energy: -166.809406 where: bonds (distance) C4'-P energy: -25.365 bonds (distance) P-C4' energy: -32.841 flat angles C4'-P-C4' energy: -32.959 flat angles P-C4'-P energy: -27.248 tors. eta vs tors. theta energy: -48.396 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -577.853304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.853304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.394262 (E_RNA) where: Base-Base interactions energy: -425.589 where: short stacking energy: -164.132 Base-Backbone interact. energy: 0.121 local terms energy: -152.926132 where: bonds (distance) C4'-P energy: -19.606 bonds (distance) P-C4' energy: -24.986 flat angles C4'-P-C4' energy: -31.298 flat angles P-C4'-P energy: -24.939 tors. eta vs tors. theta energy: -52.097 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: 5, replica: 1 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -560.702905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.702905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.840052 (E_RNA) where: Base-Base interactions energy: -405.361 where: short stacking energy: -148.503 Base-Backbone interact. energy: -0.001 local terms energy: -155.478615 where: bonds (distance) C4'-P energy: -26.624 bonds (distance) P-C4' energy: -24.189 flat angles C4'-P-C4' energy: -31.673 flat angles P-C4'-P energy: -23.624 tors. eta vs tors. theta energy: -49.369 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -572.350276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.350276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.930726 (E_RNA) where: Base-Base interactions energy: -417.297 where: short stacking energy: -161.096 Base-Backbone interact. energy: -0.000 local terms energy: -155.632960 where: bonds (distance) C4'-P energy: -22.918 bonds (distance) P-C4' energy: -27.190 flat angles C4'-P-C4' energy: -32.084 flat angles P-C4'-P energy: -24.519 tors. eta vs tors. theta energy: -48.920 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -558.909845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.909845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.137098 (E_RNA) where: Base-Base interactions energy: -413.185 where: short stacking energy: -162.707 Base-Backbone interact. energy: -0.001 local terms energy: -145.950581 where: bonds (distance) C4'-P energy: -20.646 bonds (distance) P-C4' energy: -22.764 flat angles C4'-P-C4' energy: -31.926 flat angles P-C4'-P energy: -19.862 tors. eta vs tors. theta energy: -50.754 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: 96 Temperature: 1.250000 Total energy: -549.055150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.055150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.812409 (E_RNA) where: Base-Base interactions energy: -400.263 where: short stacking energy: -152.568 Base-Backbone interact. energy: -0.160 local terms energy: -149.389576 where: bonds (distance) C4'-P energy: -28.958 bonds (distance) P-C4' energy: -25.351 flat angles C4'-P-C4' energy: -28.308 flat angles P-C4'-P energy: -16.886 tors. eta vs tors. theta energy: -49.887 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: 9, replica: 9 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -554.491410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.491410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.999028 (E_RNA) where: Base-Base interactions energy: -408.181 where: short stacking energy: -154.635 Base-Backbone interact. energy: -0.002 local terms energy: -146.816300 where: bonds (distance) C4'-P energy: -15.123 bonds (distance) P-C4' energy: -25.124 flat angles C4'-P-C4' energy: -30.810 flat angles P-C4'-P energy: -25.506 tors. eta vs tors. theta energy: -50.253 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -485.657993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.657993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.753396 (E_RNA) where: Base-Base interactions energy: -368.265 where: short stacking energy: -143.241 Base-Backbone interact. energy: -0.002 local terms energy: -138.486806 where: bonds (distance) C4'-P energy: -13.822 bonds (distance) P-C4' energy: -26.388 flat angles C4'-P-C4' energy: -30.723 flat angles P-C4'-P energy: -23.700 tors. eta vs tors. theta energy: -43.854 Dist. restrs. and SS energy: 21.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -601.361392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.361392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.481197 (E_RNA) where: Base-Base interactions energy: -437.243 where: short stacking energy: -169.095 Base-Backbone interact. energy: -0.021 local terms energy: -164.217137 where: bonds (distance) C4'-P energy: -29.924 bonds (distance) P-C4' energy: -25.735 flat angles C4'-P-C4' energy: -32.461 flat angles P-C4'-P energy: -24.018 tors. eta vs tors. theta energy: -52.079 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: 7 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -591.763175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.763175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.432091 (E_RNA) where: Base-Base interactions energy: -427.622 where: short stacking energy: -167.756 Base-Backbone interact. energy: -0.001 local terms energy: -166.606803 where: bonds (distance) C4'-P energy: -27.147 bonds (distance) P-C4' energy: -28.822 flat angles C4'-P-C4' energy: -35.410 flat angles P-C4'-P energy: -25.280 tors. eta vs tors. theta energy: -49.948 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.797 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -584.690587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.690587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.698702 (E_RNA) where: Base-Base interactions energy: -437.525 where: short stacking energy: -169.552 Base-Backbone interact. energy: -0.001 local terms energy: -147.172456 where: bonds (distance) C4'-P energy: -22.259 bonds (distance) P-C4' energy: -23.443 flat angles C4'-P-C4' energy: -28.387 flat angles P-C4'-P energy: -23.217 tors. eta vs tors. theta energy: -49.866 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -576.227014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.227014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.628230 (E_RNA) where: Base-Base interactions energy: -418.766 where: short stacking energy: -166.832 Base-Backbone interact. energy: -0.000 local terms energy: -157.861730 where: bonds (distance) C4'-P energy: -30.785 bonds (distance) P-C4' energy: -27.361 flat angles C4'-P-C4' energy: -32.177 flat angles P-C4'-P energy: -18.297 tors. eta vs tors. theta energy: -49.242 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -584.194400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.194400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.390428 (E_RNA) where: Base-Base interactions energy: -427.132 where: short stacking energy: -161.230 Base-Backbone interact. energy: -0.000 local terms energy: -157.257865 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -28.668 flat angles C4'-P-C4' energy: -29.661 flat angles P-C4'-P energy: -22.721 tors. eta vs tors. theta energy: -52.011 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: 2 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -574.042256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.042256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.180283 (E_RNA) where: Base-Base interactions energy: -420.247 where: short stacking energy: -156.115 Base-Backbone interact. energy: -0.008 local terms energy: -154.979185 where: bonds (distance) C4'-P energy: -20.726 bonds (distance) P-C4' energy: -27.692 flat angles C4'-P-C4' energy: -33.295 flat angles P-C4'-P energy: -24.118 tors. eta vs tors. theta energy: -49.149 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.054 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -566.163001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.163001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.455490 (E_RNA) where: Base-Base interactions energy: -414.835 where: short stacking energy: -161.704 Base-Backbone interact. energy: -0.004 local terms energy: -151.616929 where: bonds (distance) C4'-P energy: -25.942 bonds (distance) P-C4' energy: -22.283 flat angles C4'-P-C4' energy: -31.918 flat angles P-C4'-P energy: -25.288 tors. eta vs tors. theta energy: -46.187 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -555.656687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.656687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.107683 (E_RNA) where: Base-Base interactions energy: -399.199 where: short stacking energy: -155.283 Base-Backbone interact. energy: -0.019 local terms energy: -156.889541 where: bonds (distance) C4'-P energy: -24.716 bonds (distance) P-C4' energy: -29.045 flat angles C4'-P-C4' energy: -31.600 flat angles P-C4'-P energy: -21.699 tors. eta vs tors. theta energy: -49.829 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: 4 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -548.277411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.277411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.536428 (E_RNA) where: Base-Base interactions energy: -394.389 where: short stacking energy: -155.327 Base-Backbone interact. energy: -0.234 local terms energy: -154.913012 where: bonds (distance) C4'-P energy: -25.511 bonds (distance) P-C4' energy: -25.258 flat angles C4'-P-C4' energy: -28.825 flat angles P-C4'-P energy: -26.613 tors. eta vs tors. theta energy: -48.706 Dist. restrs. and SS energy: 1.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -495.257535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.257535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.297873 (E_RNA) where: Base-Base interactions energy: -363.648 where: short stacking energy: -144.263 Base-Backbone interact. energy: 1.234 local terms energy: -152.883818 where: bonds (distance) C4'-P energy: -27.020 bonds (distance) P-C4' energy: -30.020 flat angles C4'-P-C4' energy: -28.946 flat angles P-C4'-P energy: -21.315 tors. eta vs tors. theta energy: -45.584 Dist. restrs. and SS energy: 20.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -593.549359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.549359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.785885 (E_RNA) where: Base-Base interactions energy: -426.926 where: short stacking energy: -164.247 Base-Backbone interact. energy: -0.290 local terms energy: -167.697880 where: bonds (distance) C4'-P energy: -32.101 bonds (distance) P-C4' energy: -27.482 flat angles C4'-P-C4' energy: -35.145 flat angles P-C4'-P energy: -24.173 tors. eta vs tors. theta energy: -48.798 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.128 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -593.524003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.524003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.760090 (E_RNA) where: Base-Base interactions energy: -426.477 where: short stacking energy: -164.896 Base-Backbone interact. energy: -0.280 local terms energy: -167.003356 where: bonds (distance) C4'-P energy: -32.722 bonds (distance) P-C4' energy: -22.945 flat angles C4'-P-C4' energy: -34.784 flat angles P-C4'-P energy: -26.063 tors. eta vs tors. theta energy: -50.489 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: 8 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -590.188676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.188676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.317198 (E_RNA) where: Base-Base interactions energy: -427.822 where: short stacking energy: -163.479 Base-Backbone interact. energy: -0.001 local terms energy: -162.494265 where: bonds (distance) C4'-P energy: -28.162 bonds (distance) P-C4' energy: -26.430 flat angles C4'-P-C4' energy: -31.810 flat angles P-C4'-P energy: -25.475 tors. eta vs tors. theta energy: -50.616 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -573.804743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.804743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.090701 (E_RNA) where: Base-Base interactions energy: -421.615 where: short stacking energy: -165.246 Base-Backbone interact. energy: -0.001 local terms energy: -152.474710 where: bonds (distance) C4'-P energy: -24.867 bonds (distance) P-C4' energy: -27.538 flat angles C4'-P-C4' energy: -32.514 flat angles P-C4'-P energy: -17.497 tors. eta vs tors. theta energy: -50.058 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: 98 Temperature: 1.100000 Total energy: -568.614635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.614635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.744059 (E_RNA) where: Base-Base interactions energy: -421.281 where: short stacking energy: -158.949 Base-Backbone interact. energy: -0.002 local terms energy: -147.548061 where: bonds (distance) C4'-P energy: -19.085 bonds (distance) P-C4' energy: -25.644 flat angles C4'-P-C4' energy: -30.212 flat angles P-C4'-P energy: -23.631 tors. eta vs tors. theta energy: -48.977 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -563.522509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.522509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.930610 (E_RNA) where: Base-Base interactions energy: -411.743 where: short stacking energy: -159.122 Base-Backbone interact. energy: -0.001 local terms energy: -152.186645 where: bonds (distance) C4'-P energy: -24.882 bonds (distance) P-C4' energy: -22.644 flat angles C4'-P-C4' energy: -33.327 flat angles P-C4'-P energy: -20.050 tors. eta vs tors. theta energy: -51.283 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -548.780597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.780597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.959046 (E_RNA) where: Base-Base interactions energy: -414.582 where: short stacking energy: -153.227 Base-Backbone interact. energy: -0.001 local terms energy: -134.375917 where: bonds (distance) C4'-P energy: -17.537 bonds (distance) P-C4' energy: -25.555 flat angles C4'-P-C4' energy: -23.044 flat angles P-C4'-P energy: -19.639 tors. eta vs tors. theta energy: -48.602 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: 98 Temperature: 1.250000 Total energy: -545.754639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.754639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.034027 (E_RNA) where: Base-Base interactions energy: -400.769 where: short stacking energy: -155.986 Base-Backbone interact. energy: -0.004 local terms energy: -145.299359 where: bonds (distance) C4'-P energy: -23.661 bonds (distance) P-C4' energy: -24.902 flat angles C4'-P-C4' energy: -26.883 flat angles P-C4'-P energy: -21.058 tors. eta vs tors. theta energy: -48.795 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -553.990096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.990096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.183788 (E_RNA) where: Base-Base interactions energy: -412.340 where: short stacking energy: -154.007 Base-Backbone interact. energy: -0.002 local terms energy: -141.842055 where: bonds (distance) C4'-P energy: -19.660 bonds (distance) P-C4' energy: -26.758 flat angles C4'-P-C4' energy: -25.879 flat angles P-C4'-P energy: -20.581 tors. eta vs tors. theta energy: -48.964 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: 98 Temperature: 1.350000 Total energy: -493.641437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.641437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.563296 (E_RNA) where: Base-Base interactions energy: -375.278 where: short stacking energy: -148.078 Base-Backbone interact. energy: 0.228 local terms energy: -138.541514 where: bonds (distance) C4'-P energy: -21.326 bonds (distance) P-C4' energy: -21.188 flat angles C4'-P-C4' energy: -30.172 flat angles P-C4'-P energy: -21.844 tors. eta vs tors. theta energy: -44.011 Dist. restrs. and SS energy: 19.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -600.985808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.985808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.295939 (E_RNA) where: Base-Base interactions energy: -434.544 where: short stacking energy: -172.275 Base-Backbone interact. energy: -0.002 local terms energy: -166.749884 where: bonds (distance) C4'-P energy: -30.637 bonds (distance) P-C4' energy: -27.580 flat angles C4'-P-C4' energy: -33.147 flat angles P-C4'-P energy: -23.172 tors. eta vs tors. theta energy: -52.213 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -588.003777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.003777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.345223 (E_RNA) where: Base-Base interactions energy: -430.687 where: short stacking energy: -165.485 Base-Backbone interact. energy: -0.003 local terms energy: -157.655801 where: bonds (distance) C4'-P energy: -27.445 bonds (distance) P-C4' energy: -28.266 flat angles C4'-P-C4' energy: -32.964 flat angles P-C4'-P energy: -16.784 tors. eta vs tors. theta energy: -52.197 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: 99 Temperature: 1.000000 Total energy: -584.090559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.090559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.324012 (E_RNA) where: Base-Base interactions energy: -435.015 where: short stacking energy: -165.557 Base-Backbone interact. energy: -0.001 local terms energy: -149.308227 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -24.176 flat angles C4'-P-C4' energy: -30.659 flat angles P-C4'-P energy: -20.125 tors. eta vs tors. theta energy: -51.256 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -578.254061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.254061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.484474 (E_RNA) where: Base-Base interactions energy: -418.605 where: short stacking energy: -162.106 Base-Backbone interact. energy: -0.008 local terms energy: -159.871404 where: bonds (distance) C4'-P energy: -25.867 bonds (distance) P-C4' energy: -30.570 flat angles C4'-P-C4' energy: -29.423 flat angles P-C4'-P energy: -25.435 tors. eta vs tors. theta energy: -48.577 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: 2 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -572.011799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.011799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.486613 (E_RNA) where: Base-Base interactions energy: -413.600 where: short stacking energy: -161.965 Base-Backbone interact. energy: -0.009 local terms energy: -159.084827 where: bonds (distance) C4'-P energy: -23.005 bonds (distance) P-C4' energy: -31.054 flat angles C4'-P-C4' energy: -30.548 flat angles P-C4'-P energy: -23.240 tors. eta vs tors. theta energy: -51.237 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -558.743425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.743425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.946567 (E_RNA) where: Base-Base interactions energy: -402.635 where: short stacking energy: -149.479 Base-Backbone interact. energy: -0.005 local terms energy: -156.306105 where: bonds (distance) C4'-P energy: -27.137 bonds (distance) P-C4' energy: -28.936 flat angles C4'-P-C4' energy: -28.258 flat angles P-C4'-P energy: -21.266 tors. eta vs tors. theta energy: -50.709 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: 5 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -538.114417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.114417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.395041 (E_RNA) where: Base-Base interactions energy: -392.147 where: short stacking energy: -151.820 Base-Backbone interact. energy: 1.585 local terms energy: -149.607588 where: bonds (distance) C4'-P energy: -27.689 bonds (distance) P-C4' energy: -26.009 flat angles C4'-P-C4' energy: -28.893 flat angles P-C4'-P energy: -21.824 tors. eta vs tors. theta energy: -45.192 Dist. restrs. and SS energy: 1.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.774 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -541.245816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.245816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.213465 (E_RNA) where: Base-Base interactions energy: -402.242 where: short stacking energy: -152.500 Base-Backbone interact. energy: -0.007 local terms energy: -139.964542 where: bonds (distance) C4'-P energy: -22.664 bonds (distance) P-C4' energy: -23.000 flat angles C4'-P-C4' energy: -28.045 flat angles P-C4'-P energy: -22.309 tors. eta vs tors. theta energy: -43.947 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -529.997669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.997669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.180234 (E_RNA) where: Base-Base interactions energy: -390.504 where: short stacking energy: -149.647 Base-Backbone interact. energy: 0.203 local terms energy: -139.879868 where: bonds (distance) C4'-P energy: -19.074 bonds (distance) P-C4' energy: -21.981 flat angles C4'-P-C4' energy: -32.031 flat angles P-C4'-P energy: -19.094 tors. eta vs tors. theta energy: -47.700 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -469.769547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.769547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.671330 (E_RNA) where: Base-Base interactions energy: -353.704 where: short stacking energy: -139.934 Base-Backbone interact. energy: -0.301 local terms energy: -142.666464 where: bonds (distance) C4'-P energy: -23.193 bonds (distance) P-C4' energy: -23.596 flat angles C4'-P-C4' energy: -25.430 flat angles P-C4'-P energy: -23.374 tors. eta vs tors. theta energy: -47.072 Dist. restrs. and SS energy: 26.902 (S_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: 100 Temperature: 0.900000 Total energy: -604.684894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.684894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.836699 (E_RNA) where: Base-Base interactions energy: -437.690 where: short stacking energy: -167.456 Base-Backbone interact. energy: -0.002 local terms energy: -167.460830 where: bonds (distance) C4'-P energy: -26.193 bonds (distance) P-C4' energy: -28.915 flat angles C4'-P-C4' energy: -32.407 flat angles P-C4'-P energy: -26.733 tors. eta vs tors. theta energy: -53.213 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.316 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -585.157061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.157061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.498146 (E_RNA) where: Base-Base interactions energy: -425.173 where: short stacking energy: -167.859 Base-Backbone interact. energy: -0.000 local terms energy: -160.350606 where: bonds (distance) C4'-P energy: -31.012 bonds (distance) P-C4' energy: -21.994 flat angles C4'-P-C4' energy: -33.034 flat angles P-C4'-P energy: -23.811 tors. eta vs tors. theta energy: -50.500 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -593.397907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.397907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.634274 (E_RNA) where: Base-Base interactions energy: -433.715 where: short stacking energy: -167.299 Base-Backbone interact. energy: -0.122 local terms energy: -159.797091 where: bonds (distance) C4'-P energy: -21.722 bonds (distance) P-C4' energy: -27.917 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -26.337 tors. eta vs tors. theta energy: -52.030 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: 1 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -577.833449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.833449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.127709 (E_RNA) where: Base-Base interactions energy: -425.332 where: short stacking energy: -159.661 Base-Backbone interact. energy: -0.008 local terms energy: -152.788107 where: bonds (distance) C4'-P energy: -24.470 bonds (distance) P-C4' energy: -30.174 flat angles C4'-P-C4' energy: -27.923 flat angles P-C4'-P energy: -18.761 tors. eta vs tors. theta energy: -51.460 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -574.609251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.609251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.957701 (E_RNA) where: Base-Base interactions energy: -422.561 where: short stacking energy: -159.303 Base-Backbone interact. energy: -0.003 local terms energy: -152.393636 where: bonds (distance) C4'-P energy: -17.999 bonds (distance) P-C4' energy: -26.961 flat angles C4'-P-C4' energy: -32.715 flat angles P-C4'-P energy: -25.858 tors. eta vs tors. theta energy: -48.860 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -569.876922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.876922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.292638 (E_RNA) where: Base-Base interactions energy: -413.577 where: short stacking energy: -161.035 Base-Backbone interact. energy: -0.001 local terms energy: -156.799639 where: bonds (distance) C4'-P energy: -23.524 bonds (distance) P-C4' energy: -29.711 flat angles C4'-P-C4' energy: -32.994 flat angles P-C4'-P energy: -22.898 tors. eta vs tors. theta energy: -47.672 Dist. restrs. and SS energy: 0.416 (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: 5 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -573.092835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.092835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.454491 (E_RNA) where: Base-Base interactions energy: -417.301 where: short stacking energy: -154.274 Base-Backbone interact. energy: -0.003 local terms energy: -156.970661 where: bonds (distance) C4'-P energy: -22.045 bonds (distance) P-C4' energy: -22.387 flat angles C4'-P-C4' energy: -33.585 flat angles P-C4'-P energy: -26.711 tors. eta vs tors. theta energy: -52.242 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.820 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -538.102543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.102543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.911153 (E_RNA) where: Base-Base interactions energy: -395.822 where: short stacking energy: -151.989 Base-Backbone interact. energy: -0.000 local terms energy: -143.088583 where: bonds (distance) C4'-P energy: -24.429 bonds (distance) P-C4' energy: -23.538 flat angles C4'-P-C4' energy: -27.603 flat angles P-C4'-P energy: -20.785 tors. eta vs tors. theta energy: -46.733 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -537.316719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.316719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.860376 (E_RNA) where: Base-Base interactions energy: -387.625 where: short stacking energy: -148.716 Base-Backbone interact. energy: -0.011 local terms energy: -150.224458 where: bonds (distance) C4'-P energy: -19.094 bonds (distance) P-C4' energy: -26.280 flat angles C4'-P-C4' energy: -33.708 flat angles P-C4'-P energy: -22.636 tors. eta vs tors. theta energy: -48.507 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: 10, replica: 3 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -450.035595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.035595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.710421 (E_RNA) where: Base-Base interactions energy: -340.791 where: short stacking energy: -130.919 Base-Backbone interact. energy: 0.317 local terms energy: -131.236291 where: bonds (distance) C4'-P energy: -25.273 bonds (distance) P-C4' energy: -18.265 flat angles C4'-P-C4' energy: -28.985 flat angles P-C4'-P energy: -19.733 tors. eta vs tors. theta energy: -38.981 Dist. restrs. and SS energy: 21.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -601.345131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.345131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.464115 (E_RNA) where: Base-Base interactions energy: -436.469 where: short stacking energy: -168.253 Base-Backbone interact. energy: -0.214 local terms energy: -164.780908 where: bonds (distance) C4'-P energy: -31.510 bonds (distance) P-C4' energy: -27.606 flat angles C4'-P-C4' energy: -31.144 flat angles P-C4'-P energy: -22.806 tors. eta vs tors. theta energy: -51.715 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: 101 Temperature: 0.950000 Total energy: -586.905786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.905786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.278548 (E_RNA) where: Base-Base interactions energy: -424.268 where: short stacking energy: -166.662 Base-Backbone interact. energy: -0.002 local terms energy: -164.006293 where: bonds (distance) C4'-P energy: -27.933 bonds (distance) P-C4' energy: -28.744 flat angles C4'-P-C4' energy: -31.130 flat angles P-C4'-P energy: -24.181 tors. eta vs tors. theta energy: -52.018 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.998 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -583.294599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.294599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.528648 (E_RNA) where: Base-Base interactions energy: -419.779 where: short stacking energy: -158.170 Base-Backbone interact. energy: -0.001 local terms energy: -163.748325 where: bonds (distance) C4'-P energy: -25.738 bonds (distance) P-C4' energy: -28.614 flat angles C4'-P-C4' energy: -32.883 flat angles P-C4'-P energy: -24.314 tors. eta vs tors. theta energy: -52.200 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: 4, replica: 1 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -571.647254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.647254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.902148 (E_RNA) where: Base-Base interactions energy: -410.585 where: short stacking energy: -151.812 Base-Backbone interact. energy: -0.000 local terms energy: -161.316459 where: bonds (distance) C4'-P energy: -30.240 bonds (distance) P-C4' energy: -28.877 flat angles C4'-P-C4' energy: -31.414 flat angles P-C4'-P energy: -23.283 tors. eta vs tors. theta energy: -47.502 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -579.971349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.971349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.063046 (E_RNA) where: Base-Base interactions energy: -426.506 where: short stacking energy: -159.946 Base-Backbone interact. energy: -0.122 local terms energy: -153.434753 where: bonds (distance) C4'-P energy: -25.519 bonds (distance) P-C4' energy: -28.313 flat angles C4'-P-C4' energy: -28.408 flat angles P-C4'-P energy: -23.396 tors. eta vs tors. theta energy: -47.799 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -568.612642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.612642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.083380 (E_RNA) where: Base-Base interactions energy: -413.023 where: short stacking energy: -163.041 Base-Backbone interact. energy: -0.001 local terms energy: -157.225137 where: bonds (distance) C4'-P energy: -29.314 bonds (distance) P-C4' energy: -22.162 flat angles C4'-P-C4' energy: -32.942 flat angles P-C4'-P energy: -22.291 tors. eta vs tors. theta energy: -50.517 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.165 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -551.597428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.597428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.050192 (E_RNA) where: Base-Base interactions energy: -400.027 where: short stacking energy: -156.126 Base-Backbone interact. energy: -0.013 local terms energy: -152.228504 where: bonds (distance) C4'-P energy: -25.993 bonds (distance) P-C4' energy: -29.162 flat angles C4'-P-C4' energy: -28.059 flat angles P-C4'-P energy: -19.705 tors. eta vs tors. theta energy: -49.309 Dist. restrs. and SS energy: 0.453 (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: 4 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -536.135145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.135145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.450253 (E_RNA) where: Base-Base interactions energy: -394.122 where: short stacking energy: -147.223 Base-Backbone interact. energy: -0.124 local terms energy: -142.204948 where: bonds (distance) C4'-P energy: -21.871 bonds (distance) P-C4' energy: -23.565 flat angles C4'-P-C4' energy: -23.068 flat angles P-C4'-P energy: -26.468 tors. eta vs tors. theta energy: -47.234 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: 9 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -550.555091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.555091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.193836 (E_RNA) where: Base-Base interactions energy: -400.019 where: short stacking energy: -147.237 Base-Backbone interact. energy: -0.001 local terms energy: -151.337096 where: bonds (distance) C4'-P energy: -26.859 bonds (distance) P-C4' energy: -23.664 flat angles C4'-P-C4' energy: -29.982 flat angles P-C4'-P energy: -22.454 tors. eta vs tors. theta energy: -48.378 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -460.027296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.027296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.723630 (E_RNA) where: Base-Base interactions energy: -363.698 where: short stacking energy: -148.149 Base-Backbone interact. energy: -0.009 local terms energy: -122.017281 where: bonds (distance) C4'-P energy: -21.818 bonds (distance) P-C4' energy: -17.708 flat angles C4'-P-C4' energy: -19.979 flat angles P-C4'-P energy: -19.143 tors. eta vs tors. theta energy: -43.369 Dist. restrs. and SS energy: 25.696 (S_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: 102 Temperature: 0.900000 Total energy: -594.006774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.006774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.150476 (E_RNA) where: Base-Base interactions energy: -424.880 where: short stacking energy: -164.051 Base-Backbone interact. energy: -0.001 local terms energy: -169.318648 where: bonds (distance) C4'-P energy: -29.759 bonds (distance) P-C4' energy: -29.737 flat angles C4'-P-C4' energy: -35.378 flat angles P-C4'-P energy: -25.599 tors. eta vs tors. theta energy: -48.845 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -588.920758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.920758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.425406 (E_RNA) where: Base-Base interactions energy: -426.739 where: short stacking energy: -168.174 Base-Backbone interact. energy: -0.003 local terms energy: -162.683714 where: bonds (distance) C4'-P energy: -27.750 bonds (distance) P-C4' energy: -30.726 flat angles C4'-P-C4' energy: -29.106 flat angles P-C4'-P energy: -24.536 tors. eta vs tors. theta energy: -50.567 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -581.194032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.194032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.408922 (E_RNA) where: Base-Base interactions energy: -430.118 where: short stacking energy: -162.905 Base-Backbone interact. energy: -0.015 local terms energy: -151.276782 where: bonds (distance) C4'-P energy: -22.575 bonds (distance) P-C4' energy: -23.715 flat angles C4'-P-C4' energy: -33.850 flat angles P-C4'-P energy: -23.041 tors. eta vs tors. theta energy: -48.096 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -581.502076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.502076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.965474 (E_RNA) where: Base-Base interactions energy: -419.275 where: short stacking energy: -156.915 Base-Backbone interact. energy: -0.001 local terms energy: -162.689344 where: bonds (distance) C4'-P energy: -26.659 bonds (distance) P-C4' energy: -31.428 flat angles C4'-P-C4' energy: -32.249 flat angles P-C4'-P energy: -23.366 tors. eta vs tors. theta energy: -48.988 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -583.401852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.401852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.519905 (E_RNA) where: Base-Base interactions energy: -416.935 where: short stacking energy: -158.500 Base-Backbone interact. energy: -0.001 local terms energy: -166.583538 where: bonds (distance) C4'-P energy: -30.656 bonds (distance) P-C4' energy: -26.887 flat angles C4'-P-C4' energy: -32.056 flat angles P-C4'-P energy: -25.568 tors. eta vs tors. theta energy: -51.416 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -573.254447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.254447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.679432 (E_RNA) where: Base-Base interactions energy: -413.740 where: short stacking energy: -161.043 Base-Backbone interact. energy: -0.011 local terms energy: -160.610588 where: bonds (distance) C4'-P energy: -24.033 bonds (distance) P-C4' energy: -24.418 flat angles C4'-P-C4' energy: -34.767 flat angles P-C4'-P energy: -25.902 tors. eta vs tors. theta energy: -51.490 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.683 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -549.069008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.069008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.609674 (E_RNA) where: Base-Base interactions energy: -388.329 where: short stacking energy: -148.485 Base-Backbone interact. energy: -0.284 local terms energy: -160.997520 where: bonds (distance) C4'-P energy: -30.746 bonds (distance) P-C4' energy: -28.574 flat angles C4'-P-C4' energy: -31.796 flat angles P-C4'-P energy: -22.177 tors. eta vs tors. theta energy: -47.704 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: 2 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -564.183504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.183504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.572778 (E_RNA) where: Base-Base interactions energy: -417.959 where: short stacking energy: -160.662 Base-Backbone interact. energy: -0.002 local terms energy: -146.936063 where: bonds (distance) C4'-P energy: -24.706 bonds (distance) P-C4' energy: -22.968 flat angles C4'-P-C4' energy: -28.331 flat angles P-C4'-P energy: -21.559 tors. eta vs tors. theta energy: -49.371 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.325 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -528.685415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.685415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.856306 (E_RNA) where: Base-Base interactions energy: -394.528 where: short stacking energy: -151.849 Base-Backbone interact. energy: -0.117 local terms energy: -134.211512 where: bonds (distance) C4'-P energy: -16.088 bonds (distance) P-C4' energy: -22.959 flat angles C4'-P-C4' energy: -32.459 flat angles P-C4'-P energy: -19.697 tors. eta vs tors. theta energy: -43.009 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -476.097222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.097222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.495461 (E_RNA) where: Base-Base interactions energy: -368.162 where: short stacking energy: -143.133 Base-Backbone interact. energy: -0.012 local terms energy: -134.321787 where: bonds (distance) C4'-P energy: -28.271 bonds (distance) P-C4' energy: -18.622 flat angles C4'-P-C4' energy: -23.045 flat angles P-C4'-P energy: -18.538 tors. eta vs tors. theta energy: -45.846 Dist. restrs. and SS energy: 26.398 (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: 8 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -594.168494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.168494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.267224 (E_RNA) where: Base-Base interactions energy: -429.388 where: short stacking energy: -164.369 Base-Backbone interact. energy: -0.001 local terms energy: -164.878757 where: bonds (distance) C4'-P energy: -25.779 bonds (distance) P-C4' energy: -31.014 flat angles C4'-P-C4' energy: -31.978 flat angles P-C4'-P energy: -23.373 tors. eta vs tors. theta energy: -52.736 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -588.786340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.786340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.856378 (E_RNA) where: Base-Base interactions energy: -422.460 where: short stacking energy: -159.017 Base-Backbone interact. energy: -0.001 local terms energy: -166.396186 where: bonds (distance) C4'-P energy: -29.381 bonds (distance) P-C4' energy: -31.057 flat angles C4'-P-C4' energy: -32.799 flat angles P-C4'-P energy: -25.688 tors. eta vs tors. theta energy: -47.472 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -586.980988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.980988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.162158 (E_RNA) where: Base-Base interactions energy: -418.869 where: short stacking energy: -161.936 Base-Backbone interact. energy: -0.006 local terms energy: -168.287778 where: bonds (distance) C4'-P energy: -30.717 bonds (distance) P-C4' energy: -30.440 flat angles C4'-P-C4' energy: -32.579 flat angles P-C4'-P energy: -23.456 tors. eta vs tors. theta energy: -51.095 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -576.739404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.739404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.029353 (E_RNA) where: Base-Base interactions energy: -419.298 where: short stacking energy: -159.518 Base-Backbone interact. energy: -0.001 local terms energy: -157.730806 where: bonds (distance) C4'-P energy: -25.109 bonds (distance) P-C4' energy: -31.646 flat angles C4'-P-C4' energy: -31.825 flat angles P-C4'-P energy: -20.730 tors. eta vs tors. theta energy: -48.419 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -567.234406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.234406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.342941 (E_RNA) where: Base-Base interactions energy: -403.382 where: short stacking energy: -155.909 Base-Backbone interact. energy: 0.768 local terms energy: -164.728393 where: bonds (distance) C4'-P energy: -29.176 bonds (distance) P-C4' energy: -28.898 flat angles C4'-P-C4' energy: -32.486 flat angles P-C4'-P energy: -25.260 tors. eta vs tors. theta energy: -48.908 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -561.461796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.461796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.632290 (E_RNA) where: Base-Base interactions energy: -412.795 where: short stacking energy: -158.687 Base-Backbone interact. energy: 1.799 local terms energy: -150.636238 where: bonds (distance) C4'-P energy: -28.777 bonds (distance) P-C4' energy: -24.701 flat angles C4'-P-C4' energy: -29.048 flat angles P-C4'-P energy: -21.760 tors. eta vs tors. theta energy: -46.351 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: 4 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -554.941548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.941548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.356295 (E_RNA) where: Base-Base interactions energy: -404.612 where: short stacking energy: -149.523 Base-Backbone interact. energy: -0.828 local terms energy: -149.916455 where: bonds (distance) C4'-P energy: -25.389 bonds (distance) P-C4' energy: -30.239 flat angles C4'-P-C4' energy: -24.616 flat angles P-C4'-P energy: -22.612 tors. eta vs tors. theta energy: -47.060 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: 8, replica: 9 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -529.692568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.692568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.416676 (E_RNA) where: Base-Base interactions energy: -386.309 where: short stacking energy: -150.877 Base-Backbone interact. energy: -0.004 local terms energy: -144.103093 where: bonds (distance) C4'-P energy: -22.955 bonds (distance) P-C4' energy: -31.698 flat angles C4'-P-C4' energy: -25.712 flat angles P-C4'-P energy: -19.038 tors. eta vs tors. theta energy: -44.700 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -539.848964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.848964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.493265 (E_RNA) where: Base-Base interactions energy: -404.870 where: short stacking energy: -154.325 Base-Backbone interact. energy: -0.003 local terms energy: -135.620432 where: bonds (distance) C4'-P energy: -19.054 bonds (distance) P-C4' energy: -22.261 flat angles C4'-P-C4' energy: -27.826 flat angles P-C4'-P energy: -19.236 tors. eta vs tors. theta energy: -47.243 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: 10, replica: 3 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -481.464477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.464477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.272755 (E_RNA) where: Base-Base interactions energy: -371.042 where: short stacking energy: -145.574 Base-Backbone interact. energy: -0.000 local terms energy: -136.230388 where: bonds (distance) C4'-P energy: -20.248 bonds (distance) P-C4' energy: -23.137 flat angles C4'-P-C4' energy: -31.146 flat angles P-C4'-P energy: -17.608 tors. eta vs tors. theta energy: -44.090 Dist. restrs. and SS energy: 25.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -593.916157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.916157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.331956 (E_RNA) where: Base-Base interactions energy: -424.490 where: short stacking energy: -163.261 Base-Backbone interact. energy: -0.001 local terms energy: -169.841150 where: bonds (distance) C4'-P energy: -25.920 bonds (distance) P-C4' energy: -31.880 flat angles C4'-P-C4' energy: -32.663 flat angles P-C4'-P energy: -28.790 tors. eta vs tors. theta energy: -50.588 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -596.339967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.339967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.439752 (E_RNA) where: Base-Base interactions energy: -427.631 where: short stacking energy: -165.027 Base-Backbone interact. energy: -0.006 local terms energy: -168.803092 where: bonds (distance) C4'-P energy: -27.520 bonds (distance) P-C4' energy: -30.165 flat angles C4'-P-C4' energy: -33.862 flat angles P-C4'-P energy: -25.828 tors. eta vs tors. theta energy: -51.427 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: 6 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -587.489348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.489348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.953481 (E_RNA) where: Base-Base interactions energy: -429.176 where: short stacking energy: -169.603 Base-Backbone interact. energy: -0.281 local terms energy: -158.496481 where: bonds (distance) C4'-P energy: -20.487 bonds (distance) P-C4' energy: -29.618 flat angles C4'-P-C4' energy: -32.356 flat angles P-C4'-P energy: -23.669 tors. eta vs tors. theta energy: -52.367 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: 4, replica: 7 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -584.600837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.600837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.993155 (E_RNA) where: Base-Base interactions energy: -437.413 where: short stacking energy: -170.723 Base-Backbone interact. energy: -0.004 local terms energy: -148.623642 where: bonds (distance) C4'-P energy: -23.982 bonds (distance) P-C4' energy: -27.881 flat angles C4'-P-C4' energy: -28.322 flat angles P-C4'-P energy: -20.318 tors. eta vs tors. theta energy: -48.120 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.047 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -579.178145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.178145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.718225 (E_RNA) where: Base-Base interactions energy: -424.286 where: short stacking energy: -164.067 Base-Backbone interact. energy: -0.732 local terms energy: -154.699555 where: bonds (distance) C4'-P energy: -23.311 bonds (distance) P-C4' energy: -24.328 flat angles C4'-P-C4' energy: -32.827 flat angles P-C4'-P energy: -23.400 tors. eta vs tors. theta energy: -50.833 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -568.441983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.441983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.678307 (E_RNA) where: Base-Base interactions energy: -412.729 where: short stacking energy: -162.678 Base-Backbone interact. energy: -0.002 local terms energy: -155.947633 where: bonds (distance) C4'-P energy: -27.816 bonds (distance) P-C4' energy: -25.799 flat angles C4'-P-C4' energy: -31.275 flat angles P-C4'-P energy: -23.202 tors. eta vs tors. theta energy: -47.856 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -556.743601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.743601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.019814 (E_RNA) where: Base-Base interactions energy: -403.744 where: short stacking energy: -157.797 Base-Backbone interact. energy: -0.021 local terms energy: -155.025462 where: bonds (distance) C4'-P energy: -19.792 bonds (distance) P-C4' energy: -27.011 flat angles C4'-P-C4' energy: -32.388 flat angles P-C4'-P energy: -25.774 tors. eta vs tors. theta energy: -50.060 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.771 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -555.610201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.610201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.066330 (E_RNA) where: Base-Base interactions energy: -408.201 where: short stacking energy: -158.169 Base-Backbone interact. energy: -0.001 local terms energy: -147.864696 where: bonds (distance) C4'-P energy: -23.100 bonds (distance) P-C4' energy: -24.263 flat angles C4'-P-C4' energy: -27.061 flat angles P-C4'-P energy: -22.949 tors. eta vs tors. theta energy: -50.491 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: 2 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -544.393454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.393454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.562439 (E_RNA) where: Base-Base interactions energy: -412.681 where: short stacking energy: -155.240 Base-Backbone interact. energy: -0.002 local terms energy: -132.746805 where: bonds (distance) C4'-P energy: -17.361 bonds (distance) P-C4' energy: -20.525 flat angles C4'-P-C4' energy: -28.751 flat angles P-C4'-P energy: -17.877 tors. eta vs tors. theta energy: -48.233 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.867 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -471.512041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.512041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.852765 (E_RNA) where: Base-Base interactions energy: -365.482 where: short stacking energy: -137.456 Base-Backbone interact. energy: -0.008 local terms energy: -132.362915 where: bonds (distance) C4'-P energy: -18.576 bonds (distance) P-C4' energy: -26.384 flat angles C4'-P-C4' energy: -26.176 flat angles P-C4'-P energy: -16.739 tors. eta vs tors. theta energy: -44.488 Dist. restrs. and SS energy: 26.341 (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: 1 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -591.715374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.715374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.036716 (E_RNA) where: Base-Base interactions energy: -433.888 where: short stacking energy: -166.227 Base-Backbone interact. energy: -0.001 local terms energy: -158.147754 where: bonds (distance) C4'-P energy: -25.410 bonds (distance) P-C4' energy: -24.990 flat angles C4'-P-C4' energy: -31.030 flat angles P-C4'-P energy: -27.942 tors. eta vs tors. theta energy: -48.776 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: 6 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -585.692474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.692474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.751382 (E_RNA) where: Base-Base interactions energy: -419.690 where: short stacking energy: -155.440 Base-Backbone interact. energy: -0.001 local terms energy: -166.060997 where: bonds (distance) C4'-P energy: -25.270 bonds (distance) P-C4' energy: -30.029 flat angles C4'-P-C4' energy: -35.305 flat angles P-C4'-P energy: -23.899 tors. eta vs tors. theta energy: -51.559 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -587.470314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.470314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.736306 (E_RNA) where: Base-Base interactions energy: -428.747 where: short stacking energy: -164.111 Base-Backbone interact. energy: 0.377 local terms energy: -159.366548 where: bonds (distance) C4'-P energy: -23.767 bonds (distance) P-C4' energy: -29.026 flat angles C4'-P-C4' energy: -32.140 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: -51.197 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -579.219855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.219855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.511817 (E_RNA) where: Base-Base interactions energy: -427.552 where: short stacking energy: -167.535 Base-Backbone interact. energy: -0.001 local terms energy: -151.958969 where: bonds (distance) C4'-P energy: -20.307 bonds (distance) P-C4' energy: -27.972 flat angles C4'-P-C4' energy: -31.170 flat angles P-C4'-P energy: -22.799 tors. eta vs tors. theta energy: -49.710 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -569.745586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.745586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.030228 (E_RNA) where: Base-Base interactions energy: -417.173 where: short stacking energy: -160.140 Base-Backbone interact. energy: -0.000 local terms energy: -153.151158 where: bonds (distance) C4'-P energy: -30.684 bonds (distance) P-C4' energy: -20.246 flat angles C4'-P-C4' energy: -28.620 flat angles P-C4'-P energy: -24.018 tors. eta vs tors. theta energy: -49.583 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -567.661981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.661981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.038551 (E_RNA) where: Base-Base interactions energy: -416.902 where: short stacking energy: -158.760 Base-Backbone interact. energy: -0.005 local terms energy: -151.783484 where: bonds (distance) C4'-P energy: -26.209 bonds (distance) P-C4' energy: -29.101 flat angles C4'-P-C4' energy: -27.773 flat angles P-C4'-P energy: -21.674 tors. eta vs tors. theta energy: -47.027 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.653 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -560.786555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.786555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.972408 (E_RNA) where: Base-Base interactions energy: -413.841 where: short stacking energy: -156.531 Base-Backbone interact. energy: -0.000 local terms energy: -147.131271 where: bonds (distance) C4'-P energy: -23.824 bonds (distance) P-C4' energy: -19.689 flat angles C4'-P-C4' energy: -31.556 flat angles P-C4'-P energy: -23.363 tors. eta vs tors. theta energy: -48.700 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -548.176404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.176404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.591527 (E_RNA) where: Base-Base interactions energy: -401.247 where: short stacking energy: -158.671 Base-Backbone interact. energy: -0.001 local terms energy: -147.343151 where: bonds (distance) C4'-P energy: -15.826 bonds (distance) P-C4' energy: -29.886 flat angles C4'-P-C4' energy: -32.737 flat angles P-C4'-P energy: -22.267 tors. eta vs tors. theta energy: -46.627 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: 105 Temperature: 1.300000 Total energy: -537.188907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.188907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.584954 (E_RNA) where: Base-Base interactions energy: -395.691 where: short stacking energy: -153.396 Base-Backbone interact. energy: -0.001 local terms energy: -142.853836 where: bonds (distance) C4'-P energy: -23.437 bonds (distance) P-C4' energy: -21.994 flat angles C4'-P-C4' energy: -29.826 flat angles P-C4'-P energy: -19.087 tors. eta vs tors. theta energy: -48.509 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.961 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -470.876833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.876833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.727672 (E_RNA) where: Base-Base interactions energy: -370.301 where: short stacking energy: -142.061 Base-Backbone interact. energy: -0.024 local terms energy: -128.402480 where: bonds (distance) C4'-P energy: -19.342 bonds (distance) P-C4' energy: -20.221 flat angles C4'-P-C4' energy: -30.218 flat angles P-C4'-P energy: -16.869 tors. eta vs tors. theta energy: -41.753 Dist. restrs. and SS energy: 27.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -603.164533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.164533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.465961 (E_RNA) where: Base-Base interactions energy: -437.742 where: short stacking energy: -170.582 Base-Backbone interact. energy: -0.001 local terms energy: -165.723213 where: bonds (distance) C4'-P energy: -30.103 bonds (distance) P-C4' energy: -24.432 flat angles C4'-P-C4' energy: -35.939 flat angles P-C4'-P energy: -22.768 tors. eta vs tors. theta energy: -52.480 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -590.932580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.932580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.580066 (E_RNA) where: Base-Base interactions energy: -423.573 where: short stacking energy: -164.895 Base-Backbone interact. energy: -0.041 local terms energy: -167.965720 where: bonds (distance) C4'-P energy: -27.346 bonds (distance) P-C4' energy: -31.718 flat angles C4'-P-C4' energy: -34.647 flat angles P-C4'-P energy: -24.251 tors. eta vs tors. theta energy: -50.004 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -589.978123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.978123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.290291 (E_RNA) where: Base-Base interactions energy: -429.225 where: short stacking energy: -168.460 Base-Backbone interact. energy: -0.004 local terms energy: -161.060552 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -30.520 flat angles C4'-P-C4' energy: -32.251 flat angles P-C4'-P energy: -22.997 tors. eta vs tors. theta energy: -49.494 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: 8 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -582.719086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.719086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.877616 (E_RNA) where: Base-Base interactions energy: -426.035 where: short stacking energy: -167.637 Base-Backbone interact. energy: -0.002 local terms energy: -156.840313 where: bonds (distance) C4'-P energy: -22.183 bonds (distance) P-C4' energy: -26.766 flat angles C4'-P-C4' energy: -34.888 flat angles P-C4'-P energy: -23.352 tors. eta vs tors. theta energy: -49.652 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -578.331948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.331948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.861884 (E_RNA) where: Base-Base interactions energy: -417.553 where: short stacking energy: -161.134 Base-Backbone interact. energy: -0.002 local terms energy: -161.444422 where: bonds (distance) C4'-P energy: -20.893 bonds (distance) P-C4' energy: -32.438 flat angles C4'-P-C4' energy: -31.456 flat angles P-C4'-P energy: -24.805 tors. eta vs tors. theta energy: -51.853 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -564.722382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.722382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.890880 (E_RNA) where: Base-Base interactions energy: -417.841 where: short stacking energy: -160.657 Base-Backbone interact. energy: -0.001 local terms energy: -150.322084 where: bonds (distance) C4'-P energy: -26.143 bonds (distance) P-C4' energy: -23.668 flat angles C4'-P-C4' energy: -28.457 flat angles P-C4'-P energy: -21.959 tors. eta vs tors. theta energy: -50.096 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.274 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -562.918876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.918876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.264096 (E_RNA) where: Base-Base interactions energy: -411.152 where: short stacking energy: -157.905 Base-Backbone interact. energy: -0.043 local terms energy: -152.068567 where: bonds (distance) C4'-P energy: -21.178 bonds (distance) P-C4' energy: -28.366 flat angles C4'-P-C4' energy: -32.885 flat angles P-C4'-P energy: -19.461 tors. eta vs tors. theta energy: -50.178 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: 10 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -549.461154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.461154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.036818 (E_RNA) where: Base-Base interactions energy: -412.432 where: short stacking energy: -158.886 Base-Backbone interact. energy: 0.525 local terms energy: -138.129630 where: bonds (distance) C4'-P energy: -13.575 bonds (distance) P-C4' energy: -24.129 flat angles C4'-P-C4' energy: -31.834 flat angles P-C4'-P energy: -21.306 tors. eta vs tors. theta energy: -47.286 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: 106 Temperature: 1.300000 Total energy: -533.450346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.450346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.221095 (E_RNA) where: Base-Base interactions energy: -393.264 where: short stacking energy: -152.479 Base-Backbone interact. energy: 0.001 local terms energy: -140.957378 where: bonds (distance) C4'-P energy: -18.931 bonds (distance) P-C4' energy: -27.745 flat angles C4'-P-C4' energy: -30.333 flat angles P-C4'-P energy: -17.365 tors. eta vs tors. theta energy: -46.583 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -451.558188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.558188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.920831 (E_RNA) where: Base-Base interactions energy: -347.618 where: short stacking energy: -137.948 Base-Backbone interact. energy: -0.007 local terms energy: -130.406504 where: bonds (distance) C4'-P energy: -22.236 bonds (distance) P-C4' energy: -22.381 flat angles C4'-P-C4' energy: -24.303 flat angles P-C4'-P energy: -19.496 tors. eta vs tors. theta energy: -41.991 Dist. restrs. and SS energy: 26.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -599.441661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.441661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.810397 (E_RNA) where: Base-Base interactions energy: -434.103 where: short stacking energy: -167.670 Base-Backbone interact. energy: -0.026 local terms energy: -165.681866 where: bonds (distance) C4'-P energy: -24.964 bonds (distance) P-C4' energy: -31.548 flat angles C4'-P-C4' energy: -33.811 flat angles P-C4'-P energy: -24.035 tors. eta vs tors. theta energy: -51.324 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -587.837028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.837028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.023466 (E_RNA) where: Base-Base interactions energy: -430.641 where: short stacking energy: -166.998 Base-Backbone interact. energy: -0.010 local terms energy: -157.411717 where: bonds (distance) C4'-P energy: -25.203 bonds (distance) P-C4' energy: -28.431 flat angles C4'-P-C4' energy: -33.751 flat angles P-C4'-P energy: -21.885 tors. eta vs tors. theta energy: -48.142 Dist. restrs. and SS energy: 0.186 (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: 6 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -592.109944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.109944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.413354 (E_RNA) where: Base-Base interactions energy: -426.978 where: short stacking energy: -164.145 Base-Backbone interact. energy: -0.002 local terms energy: -165.433737 where: bonds (distance) C4'-P energy: -30.772 bonds (distance) P-C4' energy: -27.561 flat angles C4'-P-C4' energy: -32.138 flat angles P-C4'-P energy: -24.373 tors. eta vs tors. theta energy: -50.590 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -586.319527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.319527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.443213 (E_RNA) where: Base-Base interactions energy: -427.197 where: short stacking energy: -162.951 Base-Backbone interact. energy: -0.005 local terms energy: -159.240571 where: bonds (distance) C4'-P energy: -29.637 bonds (distance) P-C4' energy: -25.703 flat angles C4'-P-C4' energy: -33.641 flat angles P-C4'-P energy: -19.488 tors. eta vs tors. theta energy: -50.771 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -563.976772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.976772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.220913 (E_RNA) where: Base-Base interactions energy: -419.063 where: short stacking energy: -154.851 Base-Backbone interact. energy: -0.002 local terms energy: -145.155950 where: bonds (distance) C4'-P energy: -19.072 bonds (distance) P-C4' energy: -19.580 flat angles C4'-P-C4' energy: -33.639 flat angles P-C4'-P energy: -21.916 tors. eta vs tors. theta energy: -50.949 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: 9 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -570.398464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.398464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.644829 (E_RNA) where: Base-Base interactions energy: -417.007 where: short stacking energy: -160.657 Base-Backbone interact. energy: -0.180 local terms energy: -155.949711 where: bonds (distance) C4'-P energy: -28.939 bonds (distance) P-C4' energy: -23.790 flat angles C4'-P-C4' energy: -30.616 flat angles P-C4'-P energy: -25.118 tors. eta vs tors. theta energy: -47.487 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.492 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -553.442057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.442057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.731530 (E_RNA) where: Base-Base interactions energy: -417.941 where: short stacking energy: -157.924 Base-Backbone interact. energy: 0.674 local terms energy: -136.464167 where: bonds (distance) C4'-P energy: -21.373 bonds (distance) P-C4' energy: -19.357 flat angles C4'-P-C4' energy: -23.649 flat angles P-C4'-P energy: -23.846 tors. eta vs tors. theta energy: -48.239 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: 2 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -545.022387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.022387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.317578 (E_RNA) where: Base-Base interactions energy: -405.165 where: short stacking energy: -153.326 Base-Backbone interact. energy: -0.014 local terms energy: -140.507888 where: bonds (distance) C4'-P energy: -13.638 bonds (distance) P-C4' energy: -25.585 flat angles C4'-P-C4' energy: -29.772 flat angles P-C4'-P energy: -23.607 tors. eta vs tors. theta energy: -47.905 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.370 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -546.086900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.086900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.558193 (E_RNA) where: Base-Base interactions energy: -395.867 where: short stacking energy: -153.508 Base-Backbone interact. energy: -0.004 local terms energy: -150.686848 where: bonds (distance) C4'-P energy: -17.654 bonds (distance) P-C4' energy: -26.397 flat angles C4'-P-C4' energy: -32.355 flat angles P-C4'-P energy: -24.939 tors. eta vs tors. theta energy: -49.342 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -460.881249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.881249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.594687 (E_RNA) where: Base-Base interactions energy: -356.521 where: short stacking energy: -137.125 Base-Backbone interact. energy: -0.438 local terms energy: -130.635797 where: bonds (distance) C4'-P energy: -19.079 bonds (distance) P-C4' energy: -21.420 flat angles C4'-P-C4' energy: -29.298 flat angles P-C4'-P energy: -20.801 tors. eta vs tors. theta energy: -40.038 Dist. restrs. and SS energy: 26.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -596.170545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.170545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.228416 (E_RNA) where: Base-Base interactions energy: -435.777 where: short stacking energy: -170.149 Base-Backbone interact. energy: -0.019 local terms energy: -160.432779 where: bonds (distance) C4'-P energy: -30.211 bonds (distance) P-C4' energy: -23.050 flat angles C4'-P-C4' energy: -35.478 flat angles P-C4'-P energy: -21.531 tors. eta vs tors. theta energy: -50.162 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -590.902227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.902227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.955848 (E_RNA) where: Base-Base interactions energy: -433.163 where: short stacking energy: -168.533 Base-Backbone interact. energy: -0.042 local terms energy: -159.193266 where: bonds (distance) C4'-P energy: -24.469 bonds (distance) P-C4' energy: -28.756 flat angles C4'-P-C4' energy: -28.344 flat angles P-C4'-P energy: -26.055 tors. eta vs tors. theta energy: -51.569 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.443 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -592.059828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.059828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.609001 (E_RNA) where: Base-Base interactions energy: -426.258 where: short stacking energy: -167.872 Base-Backbone interact. energy: -0.003 local terms energy: -166.347785 where: bonds (distance) C4'-P energy: -26.998 bonds (distance) P-C4' energy: -28.412 flat angles C4'-P-C4' energy: -33.303 flat angles P-C4'-P energy: -28.134 tors. eta vs tors. theta energy: -49.501 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -566.523296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.523296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.863508 (E_RNA) where: Base-Base interactions energy: -422.448 where: short stacking energy: -163.257 Base-Backbone interact. energy: -0.000 local terms energy: -144.415146 where: bonds (distance) C4'-P energy: -21.788 bonds (distance) P-C4' energy: -24.721 flat angles C4'-P-C4' energy: -28.487 flat angles P-C4'-P energy: -21.200 tors. eta vs tors. theta energy: -48.220 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: 9 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -558.747693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.747693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.242735 (E_RNA) where: Base-Base interactions energy: -410.570 where: short stacking energy: -157.067 Base-Backbone interact. energy: -0.011 local terms energy: -149.855337 where: bonds (distance) C4'-P energy: -21.562 bonds (distance) P-C4' energy: -27.666 flat angles C4'-P-C4' energy: -28.540 flat angles P-C4'-P energy: -21.909 tors. eta vs tors. theta energy: -50.179 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.193 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -555.847021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.847021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.653805 (E_RNA) where: Base-Base interactions energy: -410.368 where: short stacking energy: -161.004 Base-Backbone interact. energy: -0.212 local terms energy: -146.073692 where: bonds (distance) C4'-P energy: -23.551 bonds (distance) P-C4' energy: -25.216 flat angles C4'-P-C4' energy: -28.282 flat angles P-C4'-P energy: -18.739 tors. eta vs tors. theta energy: -50.285 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: 7, replica: 2 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -549.539899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.539899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.848192 (E_RNA) where: Base-Base interactions energy: -406.951 where: short stacking energy: -155.651 Base-Backbone interact. energy: -0.214 local terms energy: -142.682887 where: bonds (distance) C4'-P energy: -20.208 bonds (distance) P-C4' energy: -21.846 flat angles C4'-P-C4' energy: -32.663 flat angles P-C4'-P energy: -20.740 tors. eta vs tors. theta energy: -47.225 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -549.642761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.642761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.155525 (E_RNA) where: Base-Base interactions energy: -402.889 where: short stacking energy: -152.834 Base-Backbone interact. energy: -0.000 local terms energy: -147.265989 where: bonds (distance) C4'-P energy: -22.322 bonds (distance) P-C4' energy: -25.058 flat angles C4'-P-C4' energy: -31.036 flat angles P-C4'-P energy: -20.914 tors. eta vs tors. theta energy: -47.936 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: 10 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -535.232451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.232451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.770467 (E_RNA) where: Base-Base interactions energy: -399.905 where: short stacking energy: -146.605 Base-Backbone interact. energy: -0.017 local terms energy: -136.174322 where: bonds (distance) C4'-P energy: -24.548 bonds (distance) P-C4' energy: -29.142 flat angles C4'-P-C4' energy: -17.095 flat angles P-C4'-P energy: -18.594 tors. eta vs tors. theta energy: -46.795 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.326 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -453.254269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.254269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.793893 (E_RNA) where: Base-Base interactions energy: -346.597 where: short stacking energy: -133.951 Base-Backbone interact. energy: -0.226 local terms energy: -132.970814 where: bonds (distance) C4'-P energy: -26.844 bonds (distance) P-C4' energy: -25.958 flat angles C4'-P-C4' energy: -26.467 flat angles P-C4'-P energy: -16.795 tors. eta vs tors. theta energy: -36.908 Dist. restrs. and SS energy: 26.540 (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: 1 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -592.198826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.198826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.329587 (E_RNA) where: Base-Base interactions energy: -432.991 where: short stacking energy: -168.441 Base-Backbone interact. energy: -0.006 local terms energy: -159.332921 where: bonds (distance) C4'-P energy: -24.173 bonds (distance) P-C4' energy: -31.311 flat angles C4'-P-C4' energy: -34.361 flat angles P-C4'-P energy: -17.085 tors. eta vs tors. theta energy: -52.403 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -582.090487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.090487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.622592 (E_RNA) where: Base-Base interactions energy: -424.388 where: short stacking energy: -160.774 Base-Backbone interact. energy: -0.159 local terms energy: -158.076178 where: bonds (distance) C4'-P energy: -30.164 bonds (distance) P-C4' energy: -23.749 flat angles C4'-P-C4' energy: -32.306 flat angles P-C4'-P energy: -22.918 tors. eta vs tors. theta energy: -48.938 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: 3, replica: 7 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -580.706078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.706078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.891759 (E_RNA) where: Base-Base interactions energy: -420.158 where: short stacking energy: -162.490 Base-Backbone interact. energy: -0.002 local terms energy: -160.889346 where: bonds (distance) C4'-P energy: -34.481 bonds (distance) P-C4' energy: -22.940 flat angles C4'-P-C4' energy: -32.627 flat angles P-C4'-P energy: -21.261 tors. eta vs tors. theta energy: -49.581 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -579.926782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.926782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.254727 (E_RNA) where: Base-Base interactions energy: -426.702 where: short stacking energy: -162.014 Base-Backbone interact. energy: -0.002 local terms energy: -154.149362 where: bonds (distance) C4'-P energy: -24.022 bonds (distance) P-C4' energy: -25.965 flat angles C4'-P-C4' energy: -33.789 flat angles P-C4'-P energy: -20.649 tors. eta vs tors. theta energy: -49.724 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.599 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -565.758065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.758065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.002630 (E_RNA) where: Base-Base interactions energy: -418.346 where: short stacking energy: -157.755 Base-Backbone interact. energy: -0.000 local terms energy: -147.656078 where: bonds (distance) C4'-P energy: -29.091 bonds (distance) P-C4' energy: -25.005 flat angles C4'-P-C4' energy: -26.290 flat angles P-C4'-P energy: -20.007 tors. eta vs tors. theta energy: -47.264 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: 2 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -569.936160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.936160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.363328 (E_RNA) where: Base-Base interactions energy: -416.598 where: short stacking energy: -162.490 Base-Backbone interact. energy: -0.007 local terms energy: -154.083261 where: bonds (distance) C4'-P energy: -26.345 bonds (distance) P-C4' energy: -18.688 flat angles C4'-P-C4' energy: -32.673 flat angles P-C4'-P energy: -25.952 tors. eta vs tors. theta energy: -50.425 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.326 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -555.952525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.952525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.238080 (E_RNA) where: Base-Base interactions energy: -410.974 where: short stacking energy: -157.598 Base-Backbone interact. energy: -0.003 local terms energy: -145.261573 where: bonds (distance) C4'-P energy: -20.090 bonds (distance) P-C4' energy: -23.915 flat angles C4'-P-C4' energy: -32.151 flat angles P-C4'-P energy: -20.268 tors. eta vs tors. theta energy: -48.837 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: 8, replica: 4 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -556.245145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.245145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.745444 (E_RNA) where: Base-Base interactions energy: -411.293 where: short stacking energy: -164.010 Base-Backbone interact. energy: -0.041 local terms energy: -145.411088 where: bonds (distance) C4'-P energy: -12.925 bonds (distance) P-C4' energy: -22.638 flat angles C4'-P-C4' energy: -32.607 flat angles P-C4'-P energy: -27.463 tors. eta vs tors. theta energy: -49.777 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: 9, replica: 10 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -530.691299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.691299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.122091 (E_RNA) where: Base-Base interactions energy: -398.899 where: short stacking energy: -151.931 Base-Backbone interact. energy: -0.002 local terms energy: -132.220878 where: bonds (distance) C4'-P energy: -18.806 bonds (distance) P-C4' energy: -20.770 flat angles C4'-P-C4' energy: -26.020 flat angles P-C4'-P energy: -18.663 tors. eta vs tors. theta energy: -47.962 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -436.546355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.546355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.143035 (E_RNA) where: Base-Base interactions energy: -336.688 where: short stacking energy: -130.784 Base-Backbone interact. energy: -0.185 local terms energy: -126.269964 where: bonds (distance) C4'-P energy: -14.900 bonds (distance) P-C4' energy: -20.967 flat angles C4'-P-C4' energy: -29.679 flat angles P-C4'-P energy: -21.480 tors. eta vs tors. theta energy: -39.244 Dist. restrs. and SS energy: 26.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -594.435894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.435894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.803708 (E_RNA) where: Base-Base interactions energy: -423.872 where: short stacking energy: -164.043 Base-Backbone interact. energy: -0.004 local terms energy: -170.928107 where: bonds (distance) C4'-P energy: -31.156 bonds (distance) P-C4' energy: -33.229 flat angles C4'-P-C4' energy: -32.714 flat angles P-C4'-P energy: -22.173 tors. eta vs tors. theta energy: -51.655 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: 5 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -590.637063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.637063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.880877 (E_RNA) where: Base-Base interactions energy: -428.498 where: short stacking energy: -163.035 Base-Backbone interact. energy: -0.002 local terms energy: -162.380758 where: bonds (distance) C4'-P energy: -25.786 bonds (distance) P-C4' energy: -32.489 flat angles C4'-P-C4' energy: -30.970 flat angles P-C4'-P energy: -25.495 tors. eta vs tors. theta energy: -47.641 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -586.978413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.978413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.392301 (E_RNA) where: Base-Base interactions energy: -420.723 where: short stacking energy: -157.578 Base-Backbone interact. energy: -0.237 local terms energy: -166.431984 where: bonds (distance) C4'-P energy: -28.093 bonds (distance) P-C4' energy: -30.403 flat angles C4'-P-C4' energy: -32.184 flat angles P-C4'-P energy: -26.237 tors. eta vs tors. theta energy: -49.515 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -572.472250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.472250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.237795 (E_RNA) where: Base-Base interactions energy: -411.023 where: short stacking energy: -157.893 Base-Backbone interact. energy: -0.004 local terms energy: -162.211636 where: bonds (distance) C4'-P energy: -32.011 bonds (distance) P-C4' energy: -31.289 flat angles C4'-P-C4' energy: -27.409 flat angles P-C4'-P energy: -22.130 tors. eta vs tors. theta energy: -49.373 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -558.657576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.657576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.755495 (E_RNA) where: Base-Base interactions energy: -414.415 where: short stacking energy: -153.542 Base-Backbone interact. energy: -0.025 local terms energy: -144.315935 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -22.729 flat angles C4'-P-C4' energy: -25.581 flat angles P-C4'-P energy: -23.443 tors. eta vs tors. theta energy: -48.209 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: 6 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -577.429351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.429351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.715907 (E_RNA) where: Base-Base interactions energy: -429.147 where: short stacking energy: -164.817 Base-Backbone interact. energy: -0.000 local terms energy: -148.568480 where: bonds (distance) C4'-P energy: -21.186 bonds (distance) P-C4' energy: -26.326 flat angles C4'-P-C4' energy: -32.098 flat angles P-C4'-P energy: -20.203 tors. eta vs tors. theta energy: -48.756 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -559.669614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.669614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.309910 (E_RNA) where: Base-Base interactions energy: -401.589 where: short stacking energy: -160.283 Base-Backbone interact. energy: -0.001 local terms energy: -158.719693 where: bonds (distance) C4'-P energy: -27.868 bonds (distance) P-C4' energy: -27.950 flat angles C4'-P-C4' energy: -31.305 flat angles P-C4'-P energy: -23.522 tors. eta vs tors. theta energy: -48.075 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -564.591767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.591767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.945163 (E_RNA) where: Base-Base interactions energy: -421.208 where: short stacking energy: -162.859 Base-Backbone interact. energy: -0.001 local terms energy: -143.735949 where: bonds (distance) C4'-P energy: -25.911 bonds (distance) P-C4' energy: -22.451 flat angles C4'-P-C4' energy: -27.634 flat angles P-C4'-P energy: -15.996 tors. eta vs tors. theta energy: -51.743 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -455.396198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.396198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.235657 (E_RNA) where: Base-Base interactions energy: -368.632 where: short stacking energy: -138.514 Base-Backbone interact. energy: -0.095 local terms energy: -107.508593 where: bonds (distance) C4'-P energy: -22.201 bonds (distance) P-C4' energy: -6.666 flat angles C4'-P-C4' energy: -18.506 flat angles P-C4'-P energy: -15.751 tors. eta vs tors. theta energy: -44.384 Dist. restrs. and SS energy: 20.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -529.207538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.207538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.072996 (E_RNA) where: Base-Base interactions energy: -392.060 where: short stacking energy: -147.155 Base-Backbone interact. energy: -0.010 local terms energy: -138.003402 where: bonds (distance) C4'-P energy: -19.809 bonds (distance) P-C4' energy: -26.979 flat angles C4'-P-C4' energy: -27.446 flat angles P-C4'-P energy: -18.654 tors. eta vs tors. theta energy: -45.115 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -594.660921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.660921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.072769 (E_RNA) where: Base-Base interactions energy: -430.214 where: short stacking energy: -168.463 Base-Backbone interact. energy: -0.007 local terms energy: -164.852061 where: bonds (distance) C4'-P energy: -29.281 bonds (distance) P-C4' energy: -27.038 flat angles C4'-P-C4' energy: -33.233 flat angles P-C4'-P energy: -24.636 tors. eta vs tors. theta energy: -50.664 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -587.822025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.822025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.225250 (E_RNA) where: Base-Base interactions energy: -426.048 where: short stacking energy: -159.772 Base-Backbone interact. energy: -0.004 local terms energy: -163.539692 where: bonds (distance) C4'-P energy: -23.604 bonds (distance) P-C4' energy: -30.183 flat angles C4'-P-C4' energy: -35.747 flat angles P-C4'-P energy: -23.093 tors. eta vs tors. theta energy: -50.913 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.367 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -589.821565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.821565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.071847 (E_RNA) where: Base-Base interactions energy: -427.205 where: short stacking energy: -161.490 Base-Backbone interact. energy: -0.001 local terms energy: -162.866443 where: bonds (distance) C4'-P energy: -25.796 bonds (distance) P-C4' energy: -30.309 flat angles C4'-P-C4' energy: -32.754 flat angles P-C4'-P energy: -24.556 tors. eta vs tors. theta energy: -49.451 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: 2 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -561.464774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.464774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.923632 (E_RNA) where: Base-Base interactions energy: -415.772 where: short stacking energy: -158.881 Base-Backbone interact. energy: -0.022 local terms energy: -146.129612 where: bonds (distance) C4'-P energy: -29.527 bonds (distance) P-C4' energy: -21.471 flat angles C4'-P-C4' energy: -28.008 flat angles P-C4'-P energy: -20.853 tors. eta vs tors. theta energy: -46.271 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: 5, replica: 9 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -559.153327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.153327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.314717 (E_RNA) where: Base-Base interactions energy: -412.636 where: short stacking energy: -154.768 Base-Backbone interact. energy: -0.002 local terms energy: -150.177417 where: bonds (distance) C4'-P energy: -21.066 bonds (distance) P-C4' energy: -30.891 flat angles C4'-P-C4' energy: -26.444 flat angles P-C4'-P energy: -22.204 tors. eta vs tors. theta energy: -49.572 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.501 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -566.407016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.407016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.922757 (E_RNA) where: Base-Base interactions energy: -412.360 where: short stacking energy: -160.004 Base-Backbone interact. energy: -0.239 local terms energy: -154.324094 where: bonds (distance) C4'-P energy: -19.458 bonds (distance) P-C4' energy: -31.038 flat angles C4'-P-C4' energy: -28.056 flat angles P-C4'-P energy: -26.300 tors. eta vs tors. theta energy: -49.472 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -550.506356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.506356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.796721 (E_RNA) where: Base-Base interactions energy: -399.621 where: short stacking energy: -151.869 Base-Backbone interact. energy: -0.002 local terms energy: -151.174179 where: bonds (distance) C4'-P energy: -22.872 bonds (distance) P-C4' energy: -28.345 flat angles C4'-P-C4' energy: -28.041 flat angles P-C4'-P energy: -22.824 tors. eta vs tors. theta energy: -49.093 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -551.942311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.942311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.121053 (E_RNA) where: Base-Base interactions energy: -401.882 where: short stacking energy: -156.704 Base-Backbone interact. energy: -0.010 local terms energy: -150.229047 where: bonds (distance) C4'-P energy: -25.872 bonds (distance) P-C4' energy: -23.916 flat angles C4'-P-C4' energy: -29.730 flat angles P-C4'-P energy: -21.892 tors. eta vs tors. theta energy: -48.819 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: 3 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -493.757914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.757914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.979078 (E_RNA) where: Base-Base interactions energy: -389.087 where: short stacking energy: -152.495 Base-Backbone interact. energy: -0.067 local terms energy: -125.970477 where: bonds (distance) C4'-P energy: -19.002 bonds (distance) P-C4' energy: -21.119 flat angles C4'-P-C4' energy: -31.080 flat angles P-C4'-P energy: -11.127 tors. eta vs tors. theta energy: -43.643 Dist. restrs. and SS energy: 21.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -518.379152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.379152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.995696 (E_RNA) where: Base-Base interactions energy: -382.427 where: short stacking energy: -143.659 Base-Backbone interact. energy: -0.003 local terms energy: -136.566274 where: bonds (distance) C4'-P energy: -17.609 bonds (distance) P-C4' energy: -19.008 flat angles C4'-P-C4' energy: -33.288 flat angles P-C4'-P energy: -22.160 tors. eta vs tors. theta energy: -44.501 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -599.325024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.325024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.397651 (E_RNA) where: Base-Base interactions energy: -433.107 where: short stacking energy: -162.191 Base-Backbone interact. energy: -0.003 local terms energy: -166.970412 where: bonds (distance) C4'-P energy: -26.589 bonds (distance) P-C4' energy: -29.378 flat angles C4'-P-C4' energy: -34.973 flat angles P-C4'-P energy: -26.918 tors. eta vs tors. theta energy: -49.113 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.683 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -592.817282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.817282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.932357 (E_RNA) where: Base-Base interactions energy: -432.953 where: short stacking energy: -163.201 Base-Backbone interact. energy: -0.002 local terms energy: -159.977952 where: bonds (distance) C4'-P energy: -27.285 bonds (distance) P-C4' energy: -29.825 flat angles C4'-P-C4' energy: -30.912 flat angles P-C4'-P energy: -23.579 tors. eta vs tors. theta energy: -48.377 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -584.721908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.721908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.878680 (E_RNA) where: Base-Base interactions energy: -429.851 where: short stacking energy: -165.917 Base-Backbone interact. energy: -0.122 local terms energy: -154.905005 where: bonds (distance) C4'-P energy: -25.181 bonds (distance) P-C4' energy: -30.652 flat angles C4'-P-C4' energy: -28.465 flat angles P-C4'-P energy: -22.219 tors. eta vs tors. theta energy: -48.388 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -581.241031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.241031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.417021 (E_RNA) where: Base-Base interactions energy: -415.135 where: short stacking energy: -160.249 Base-Backbone interact. energy: -0.000 local terms energy: -166.282115 where: bonds (distance) C4'-P energy: -25.820 bonds (distance) P-C4' energy: -31.609 flat angles C4'-P-C4' energy: -35.005 flat angles P-C4'-P energy: -24.292 tors. eta vs tors. theta energy: -49.557 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: 112 Temperature: 1.100000 Total energy: -566.198154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.198154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.682602 (E_RNA) where: Base-Base interactions energy: -418.523 where: short stacking energy: -164.100 Base-Backbone interact. energy: -0.007 local terms energy: -148.152058 where: bonds (distance) C4'-P energy: -24.354 bonds (distance) P-C4' energy: -23.522 flat angles C4'-P-C4' energy: -30.636 flat angles P-C4'-P energy: -19.360 tors. eta vs tors. theta energy: -50.281 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: 6, replica: 9 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -560.419155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.419155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.713877 (E_RNA) where: Base-Base interactions energy: -408.229 where: short stacking energy: -158.770 Base-Backbone interact. energy: -0.005 local terms energy: -153.298618 where: bonds (distance) C4'-P energy: -29.045 bonds (distance) P-C4' energy: -24.188 flat angles C4'-P-C4' energy: -31.403 flat angles P-C4'-P energy: -20.194 tors. eta vs tors. theta energy: -48.469 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.818 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -558.249543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.249543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.756816 (E_RNA) where: Base-Base interactions energy: -408.537 where: short stacking energy: -159.506 Base-Backbone interact. energy: -0.042 local terms energy: -150.178240 where: bonds (distance) C4'-P energy: -19.889 bonds (distance) P-C4' energy: -25.823 flat angles C4'-P-C4' energy: -30.920 flat angles P-C4'-P energy: -24.226 tors. eta vs tors. theta energy: -49.320 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: 8 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -544.100361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.100361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.641499 (E_RNA) where: Base-Base interactions energy: -403.754 where: short stacking energy: -153.149 Base-Backbone interact. energy: -0.163 local terms energy: -140.724248 where: bonds (distance) C4'-P energy: -22.374 bonds (distance) P-C4' energy: -20.029 flat angles C4'-P-C4' energy: -32.228 flat angles P-C4'-P energy: -20.321 tors. eta vs tors. theta energy: -45.772 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -532.210579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.210579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.158911 (E_RNA) where: Base-Base interactions energy: -396.336 where: short stacking energy: -152.882 Base-Backbone interact. energy: -0.002 local terms energy: -136.821365 where: bonds (distance) C4'-P energy: -19.015 bonds (distance) P-C4' energy: -25.748 flat angles C4'-P-C4' energy: -25.084 flat angles P-C4'-P energy: -21.365 tors. eta vs tors. theta energy: -45.609 Dist. restrs. and SS energy: 0.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -475.868330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.868330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.982327 (E_RNA) where: Base-Base interactions energy: -375.516 where: short stacking energy: -146.846 Base-Backbone interact. energy: -0.007 local terms energy: -122.459682 where: bonds (distance) C4'-P energy: -14.821 bonds (distance) P-C4' energy: -22.150 flat angles C4'-P-C4' energy: -25.974 flat angles P-C4'-P energy: -16.439 tors. eta vs tors. theta energy: -43.076 Dist. restrs. and SS energy: 22.114 (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: 7 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -594.446745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.446745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.644114 (E_RNA) where: Base-Base interactions energy: -433.060 where: short stacking energy: -164.761 Base-Backbone interact. energy: -0.006 local terms energy: -164.765903 where: bonds (distance) C4'-P energy: -25.409 bonds (distance) P-C4' energy: -30.777 flat angles C4'-P-C4' energy: -30.093 flat angles P-C4'-P energy: -25.399 tors. eta vs tors. theta energy: -53.088 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.188 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -587.776690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.776690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.964382 (E_RNA) where: Base-Base interactions energy: -423.908 where: short stacking energy: -163.014 Base-Backbone interact. energy: -0.124 local terms energy: -164.862260 where: bonds (distance) C4'-P energy: -28.961 bonds (distance) P-C4' energy: -30.909 flat angles C4'-P-C4' energy: -32.161 flat angles P-C4'-P energy: -22.916 tors. eta vs tors. theta energy: -49.915 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.930 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -586.175424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.175424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.550585 (E_RNA) where: Base-Base interactions energy: -412.541 where: short stacking energy: -163.528 Base-Backbone interact. energy: -0.176 local terms energy: -173.833736 where: bonds (distance) C4'-P energy: -32.528 bonds (distance) P-C4' energy: -32.163 flat angles C4'-P-C4' energy: -31.658 flat angles P-C4'-P energy: -26.213 tors. eta vs tors. theta energy: -51.271 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: 6 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -574.450661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.450661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.759854 (E_RNA) where: Base-Base interactions energy: -423.415 where: short stacking energy: -161.041 Base-Backbone interact. energy: -0.002 local terms energy: -151.343429 where: bonds (distance) C4'-P energy: -28.035 bonds (distance) P-C4' energy: -21.131 flat angles C4'-P-C4' energy: -28.609 flat angles P-C4'-P energy: -22.402 tors. eta vs tors. theta energy: -51.165 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -576.004951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.004951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.404545 (E_RNA) where: Base-Base interactions energy: -419.680 where: short stacking energy: -161.502 Base-Backbone interact. energy: -0.003 local terms energy: -156.722052 where: bonds (distance) C4'-P energy: -22.909 bonds (distance) P-C4' energy: -27.960 flat angles C4'-P-C4' energy: -31.970 flat angles P-C4'-P energy: -22.407 tors. eta vs tors. theta energy: -51.476 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -550.569735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.569735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.901803 (E_RNA) where: Base-Base interactions energy: -402.342 where: short stacking energy: -155.487 Base-Backbone interact. energy: -0.016 local terms energy: -148.543703 where: bonds (distance) C4'-P energy: -22.637 bonds (distance) P-C4' energy: -28.158 flat angles C4'-P-C4' energy: -27.561 flat angles P-C4'-P energy: -21.843 tors. eta vs tors. theta energy: -48.345 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -559.169464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.169464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.329440 (E_RNA) where: Base-Base interactions energy: -403.084 where: short stacking energy: -152.772 Base-Backbone interact. energy: -0.040 local terms energy: -156.205104 where: bonds (distance) C4'-P energy: -25.344 bonds (distance) P-C4' energy: -25.240 flat angles C4'-P-C4' energy: -32.732 flat angles P-C4'-P energy: -23.189 tors. eta vs tors. theta energy: -49.700 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: 8 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -561.849343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.849343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.479420 (E_RNA) where: Base-Base interactions energy: -407.799 where: short stacking energy: -156.080 Base-Backbone interact. energy: -0.043 local terms energy: -154.637400 where: bonds (distance) C4'-P energy: -25.194 bonds (distance) P-C4' energy: -26.009 flat angles C4'-P-C4' energy: -31.089 flat angles P-C4'-P energy: -23.902 tors. eta vs tors. theta energy: -48.444 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: 9, replica: 10 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -508.595221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.595221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.669053 (E_RNA) where: Base-Base interactions energy: -383.044 where: short stacking energy: -147.029 Base-Backbone interact. energy: -0.093 local terms energy: -129.532645 where: bonds (distance) C4'-P energy: -20.328 bonds (distance) P-C4' energy: -17.490 flat angles C4'-P-C4' energy: -20.336 flat angles P-C4'-P energy: -24.759 tors. eta vs tors. theta energy: -46.619 Dist. restrs. and SS energy: 4.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -473.860839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.860839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.354007 (E_RNA) where: Base-Base interactions energy: -355.210 where: short stacking energy: -129.795 Base-Backbone interact. energy: -0.062 local terms energy: -136.081864 where: bonds (distance) C4'-P energy: -20.951 bonds (distance) P-C4' energy: -25.846 flat angles C4'-P-C4' energy: -26.250 flat angles P-C4'-P energy: -17.798 tors. eta vs tors. theta energy: -45.236 Dist. restrs. and SS energy: 17.493 (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: 2 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -601.043780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.043780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.350166 (E_RNA) where: Base-Base interactions energy: -430.983 where: short stacking energy: -166.068 Base-Backbone interact. energy: -0.004 local terms energy: -170.362563 where: bonds (distance) C4'-P energy: -33.273 bonds (distance) P-C4' energy: -31.165 flat angles C4'-P-C4' energy: -30.323 flat angles P-C4'-P energy: -24.039 tors. eta vs tors. theta energy: -51.562 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -587.809769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.809769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.991933 (E_RNA) where: Base-Base interactions energy: -426.467 where: short stacking energy: -162.827 Base-Backbone interact. energy: -0.001 local terms energy: -161.890802 where: bonds (distance) C4'-P energy: -25.636 bonds (distance) P-C4' energy: -29.895 flat angles C4'-P-C4' energy: -32.247 flat angles P-C4'-P energy: -25.191 tors. eta vs tors. theta energy: -48.921 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.367 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -589.365053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.365053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.629190 (E_RNA) where: Base-Base interactions energy: -428.563 where: short stacking energy: -168.222 Base-Backbone interact. energy: -0.002 local terms energy: -161.064608 where: bonds (distance) C4'-P energy: -25.135 bonds (distance) P-C4' energy: -27.822 flat angles C4'-P-C4' energy: -32.586 flat angles P-C4'-P energy: -24.377 tors. eta vs tors. theta energy: -51.145 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: 1 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -580.026834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.026834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.768471 (E_RNA) where: Base-Base interactions energy: -420.290 where: short stacking energy: -164.041 Base-Backbone interact. energy: -0.001 local terms energy: -160.477024 where: bonds (distance) C4'-P energy: -31.208 bonds (distance) P-C4' energy: -28.825 flat angles C4'-P-C4' energy: -27.743 flat angles P-C4'-P energy: -22.401 tors. eta vs tors. theta energy: -50.300 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: 5, replica: 5 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -576.705760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.705760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.967606 (E_RNA) where: Base-Base interactions energy: -422.639 where: short stacking energy: -160.111 Base-Backbone interact. energy: -0.005 local terms energy: -154.324058 where: bonds (distance) C4'-P energy: -18.218 bonds (distance) P-C4' energy: -25.048 flat angles C4'-P-C4' energy: -34.932 flat angles P-C4'-P energy: -25.002 tors. eta vs tors. theta energy: -51.124 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -561.528245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.528245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.044073 (E_RNA) where: Base-Base interactions energy: -408.505 where: short stacking energy: -150.692 Base-Backbone interact. energy: -0.001 local terms energy: -153.539015 where: bonds (distance) C4'-P energy: -24.132 bonds (distance) P-C4' energy: -31.126 flat angles C4'-P-C4' energy: -25.885 flat angles P-C4'-P energy: -23.776 tors. eta vs tors. theta energy: -48.619 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -561.746960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.746960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.984672 (E_RNA) where: Base-Base interactions energy: -414.066 where: short stacking energy: -154.880 Base-Backbone interact. energy: 1.010 local terms energy: -148.927989 where: bonds (distance) C4'-P energy: -24.162 bonds (distance) P-C4' energy: -26.119 flat angles C4'-P-C4' energy: -26.933 flat angles P-C4'-P energy: -21.376 tors. eta vs tors. theta energy: -50.339 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -544.525713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.525713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.963232 (E_RNA) where: Base-Base interactions energy: -405.296 where: short stacking energy: -160.082 Base-Backbone interact. energy: -0.002 local terms energy: -139.665692 where: bonds (distance) C4'-P energy: -22.082 bonds (distance) P-C4' energy: -26.109 flat angles C4'-P-C4' energy: -25.696 flat angles P-C4'-P energy: -17.669 tors. eta vs tors. theta energy: -48.110 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -516.050039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.050039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.735819 (E_RNA) where: Base-Base interactions energy: -379.369 where: short stacking energy: -143.660 Base-Backbone interact. energy: -0.002 local terms energy: -137.364751 where: bonds (distance) C4'-P energy: -19.501 bonds (distance) P-C4' energy: -22.918 flat angles C4'-P-C4' energy: -32.747 flat angles P-C4'-P energy: -18.742 tors. eta vs tors. theta energy: -43.456 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: 114 Temperature: 1.350000 Total energy: -464.963530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.963530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.491060 (E_RNA) where: Base-Base interactions energy: -354.199 where: short stacking energy: -144.907 Base-Backbone interact. energy: -0.013 local terms energy: -128.279182 where: bonds (distance) C4'-P energy: -17.781 bonds (distance) P-C4' energy: -24.413 flat angles C4'-P-C4' energy: -24.440 flat angles P-C4'-P energy: -14.970 tors. eta vs tors. theta energy: -46.675 Dist. restrs. and SS energy: 17.528 (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: 2 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -603.199847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.199847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.351527 (E_RNA) where: Base-Base interactions energy: -432.408 where: short stacking energy: -165.267 Base-Backbone interact. energy: -0.002 local terms energy: -171.259844 where: bonds (distance) C4'-P energy: -30.147 bonds (distance) P-C4' energy: -30.471 flat angles C4'-P-C4' energy: -35.992 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: -52.326 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -585.108423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.108423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.676567 (E_RNA) where: Base-Base interactions energy: -419.565 where: short stacking energy: -163.432 Base-Backbone interact. energy: -0.000 local terms energy: -166.110813 where: bonds (distance) C4'-P energy: -27.295 bonds (distance) P-C4' energy: -34.193 flat angles C4'-P-C4' energy: -32.967 flat angles P-C4'-P energy: -22.136 tors. eta vs tors. theta energy: -49.520 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -580.582528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.582528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.857296 (E_RNA) where: Base-Base interactions energy: -421.247 where: short stacking energy: -160.353 Base-Backbone interact. energy: -0.020 local terms energy: -159.590313 where: bonds (distance) C4'-P energy: -29.824 bonds (distance) P-C4' energy: -28.973 flat angles C4'-P-C4' energy: -28.655 flat angles P-C4'-P energy: -21.960 tors. eta vs tors. theta energy: -50.178 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: 115 Temperature: 1.050000 Total energy: -572.357139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.357139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.682736 (E_RNA) where: Base-Base interactions energy: -415.752 where: short stacking energy: -159.821 Base-Backbone interact. energy: -0.011 local terms energy: -156.919815 where: bonds (distance) C4'-P energy: -28.362 bonds (distance) P-C4' energy: -27.289 flat angles C4'-P-C4' energy: -30.159 flat angles P-C4'-P energy: -22.362 tors. eta vs tors. theta energy: -48.747 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: 1 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -568.252495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.252495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.425800 (E_RNA) where: Base-Base interactions energy: -424.406 where: short stacking energy: -165.398 Base-Backbone interact. energy: 2.082 local terms energy: -146.101294 where: bonds (distance) C4'-P energy: -29.239 bonds (distance) P-C4' energy: -23.784 flat angles C4'-P-C4' energy: -30.018 flat angles P-C4'-P energy: -14.886 tors. eta vs tors. theta energy: -48.173 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: 115 Temperature: 1.150000 Total energy: -566.011026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.011026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.228386 (E_RNA) where: Base-Base interactions energy: -423.910 where: short stacking energy: -162.753 Base-Backbone interact. energy: -0.002 local terms energy: -142.471557 where: bonds (distance) C4'-P energy: -20.416 bonds (distance) P-C4' energy: -23.571 flat angles C4'-P-C4' energy: -32.785 flat angles P-C4'-P energy: -17.601 tors. eta vs tors. theta energy: -48.099 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -553.977309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.977309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.479674 (E_RNA) where: Base-Base interactions energy: -401.145 where: short stacking energy: -147.979 Base-Backbone interact. energy: 0.273 local terms energy: -153.607399 where: bonds (distance) C4'-P energy: -28.745 bonds (distance) P-C4' energy: -29.947 flat angles C4'-P-C4' energy: -27.929 flat angles P-C4'-P energy: -22.600 tors. eta vs tors. theta energy: -44.387 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -543.086072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.086072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.403949 (E_RNA) where: Base-Base interactions energy: -402.992 where: short stacking energy: -146.579 Base-Backbone interact. energy: -0.001 local terms energy: -140.410861 where: bonds (distance) C4'-P energy: -27.864 bonds (distance) P-C4' energy: -12.282 flat angles C4'-P-C4' energy: -31.641 flat angles P-C4'-P energy: -21.394 tors. eta vs tors. theta energy: -47.231 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -534.623359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.623359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.845134 (E_RNA) where: Base-Base interactions energy: -384.977 where: short stacking energy: -148.141 Base-Backbone interact. energy: -0.001 local terms energy: -150.867662 where: bonds (distance) C4'-P energy: -25.038 bonds (distance) P-C4' energy: -31.095 flat angles C4'-P-C4' energy: -30.454 flat angles P-C4'-P energy: -17.346 tors. eta vs tors. theta energy: -46.935 Dist. restrs. and SS energy: 1.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -474.273069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.273069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.622340 (E_RNA) where: Base-Base interactions energy: -363.801 where: short stacking energy: -143.824 Base-Backbone interact. energy: -0.014 local terms energy: -133.807769 where: bonds (distance) C4'-P energy: -18.874 bonds (distance) P-C4' energy: -18.421 flat angles C4'-P-C4' energy: -30.877 flat angles P-C4'-P energy: -22.855 tors. eta vs tors. theta energy: -42.780 Dist. restrs. and SS energy: 23.349 (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: 7 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -595.702518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.702518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.756556 (E_RNA) where: Base-Base interactions energy: -438.074 where: short stacking energy: -166.631 Base-Backbone interact. energy: -0.000 local terms energy: -160.792993 where: bonds (distance) C4'-P energy: -23.816 bonds (distance) P-C4' energy: -28.187 flat angles C4'-P-C4' energy: -35.089 flat angles P-C4'-P energy: -22.185 tors. eta vs tors. theta energy: -51.516 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.111 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -594.571408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.571408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.925219 (E_RNA) where: Base-Base interactions energy: -432.123 where: short stacking energy: -166.519 Base-Backbone interact. energy: 0.776 local terms energy: -163.660082 where: bonds (distance) C4'-P energy: -30.386 bonds (distance) P-C4' energy: -28.356 flat angles C4'-P-C4' energy: -30.958 flat angles P-C4'-P energy: -23.372 tors. eta vs tors. theta energy: -50.589 Dist. restrs. and SS energy: 0.354 (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: 6 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -585.734552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.734552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.048191 (E_RNA) where: Base-Base interactions energy: -427.268 where: short stacking energy: -162.649 Base-Backbone interact. energy: -0.001 local terms energy: -158.779098 where: bonds (distance) C4'-P energy: -25.917 bonds (distance) P-C4' energy: -27.327 flat angles C4'-P-C4' energy: -32.529 flat angles P-C4'-P energy: -23.836 tors. eta vs tors. theta energy: -49.169 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: 5 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -579.222186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.222186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.529367 (E_RNA) where: Base-Base interactions energy: -418.336 where: short stacking energy: -158.804 Base-Backbone interact. energy: -0.008 local terms energy: -161.185013 where: bonds (distance) C4'-P energy: -27.130 bonds (distance) P-C4' energy: -25.907 flat angles C4'-P-C4' energy: -35.474 flat angles P-C4'-P energy: -21.733 tors. eta vs tors. theta energy: -50.942 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: 1 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -572.153570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.153570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.941857 (E_RNA) where: Base-Base interactions energy: -414.358 where: short stacking energy: -161.965 Base-Backbone interact. energy: -0.165 local terms energy: -158.419327 where: bonds (distance) C4'-P energy: -23.818 bonds (distance) P-C4' energy: -28.053 flat angles C4'-P-C4' energy: -32.408 flat angles P-C4'-P energy: -22.387 tors. eta vs tors. theta energy: -51.754 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -558.829703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.829703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.259410 (E_RNA) where: Base-Base interactions energy: -411.474 where: short stacking energy: -153.683 Base-Backbone interact. energy: -0.575 local terms energy: -147.210681 where: bonds (distance) C4'-P energy: -23.006 bonds (distance) P-C4' energy: -22.386 flat angles C4'-P-C4' energy: -30.924 flat angles P-C4'-P energy: -21.559 tors. eta vs tors. theta energy: -49.336 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: 9 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -546.719117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.719117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.210376 (E_RNA) where: Base-Base interactions energy: -403.565 where: short stacking energy: -153.971 Base-Backbone interact. energy: -0.002 local terms energy: -143.643480 where: bonds (distance) C4'-P energy: -14.330 bonds (distance) P-C4' energy: -28.701 flat angles C4'-P-C4' energy: -29.307 flat angles P-C4'-P energy: -22.376 tors. eta vs tors. theta energy: -48.930 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: 8, replica: 4 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -535.256969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.256969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.466096 (E_RNA) where: Base-Base interactions energy: -405.364 where: short stacking energy: -151.251 Base-Backbone interact. energy: -0.046 local terms energy: -130.056414 where: bonds (distance) C4'-P energy: -15.503 bonds (distance) P-C4' energy: -24.117 flat angles C4'-P-C4' energy: -24.245 flat angles P-C4'-P energy: -18.384 tors. eta vs tors. theta energy: -47.807 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -477.017069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.017069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.699568 (E_RNA) where: Base-Base interactions energy: -370.172 where: short stacking energy: -145.814 Base-Backbone interact. energy: -0.022 local terms energy: -133.391709 where: bonds (distance) C4'-P energy: -19.166 bonds (distance) P-C4' energy: -18.134 flat angles C4'-P-C4' energy: -28.004 flat angles P-C4'-P energy: -21.234 tors. eta vs tors. theta energy: -46.855 Dist. restrs. and SS energy: 25.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.886 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -527.943081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.943081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.153394 (E_RNA) where: Base-Base interactions energy: -398.527 where: short stacking energy: -150.340 Base-Backbone interact. energy: -0.003 local terms energy: -129.623334 where: bonds (distance) C4'-P energy: -21.376 bonds (distance) P-C4' energy: -20.325 flat angles C4'-P-C4' energy: -20.853 flat angles P-C4'-P energy: -19.847 tors. eta vs tors. theta energy: -47.222 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -591.563179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.563179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.748585 (E_RNA) where: Base-Base interactions energy: -429.641 where: short stacking energy: -168.115 Base-Backbone interact. energy: -0.003 local terms energy: -162.104844 where: bonds (distance) C4'-P energy: -28.540 bonds (distance) P-C4' energy: -28.148 flat angles C4'-P-C4' energy: -32.929 flat angles P-C4'-P energy: -22.896 tors. eta vs tors. theta energy: -49.592 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -592.427260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.427260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.632232 (E_RNA) where: Base-Base interactions energy: -419.493 where: short stacking energy: -163.470 Base-Backbone interact. energy: -0.041 local terms energy: -173.097651 where: bonds (distance) C4'-P energy: -31.806 bonds (distance) P-C4' energy: -30.130 flat angles C4'-P-C4' energy: -33.530 flat angles P-C4'-P energy: -26.869 tors. eta vs tors. theta energy: -50.762 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -591.744924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.744924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.148975 (E_RNA) where: Base-Base interactions energy: -428.074 where: short stacking energy: -167.175 Base-Backbone interact. energy: -0.292 local terms energy: -163.782750 where: bonds (distance) C4'-P energy: -25.296 bonds (distance) P-C4' energy: -32.971 flat angles C4'-P-C4' energy: -32.531 flat angles P-C4'-P energy: -23.004 tors. eta vs tors. theta energy: -49.981 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -581.122343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.122343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.522723 (E_RNA) where: Base-Base interactions energy: -428.131 where: short stacking energy: -165.752 Base-Backbone interact. energy: -0.000 local terms energy: -153.391378 where: bonds (distance) C4'-P energy: -23.560 bonds (distance) P-C4' energy: -24.758 flat angles C4'-P-C4' energy: -32.879 flat angles P-C4'-P energy: -24.005 tors. eta vs tors. theta energy: -48.189 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: 5 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -571.097256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.097256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.467843 (E_RNA) where: Base-Base interactions energy: -420.300 where: short stacking energy: -164.925 Base-Backbone interact. energy: -0.131 local terms energy: -151.036864 where: bonds (distance) C4'-P energy: -21.748 bonds (distance) P-C4' energy: -25.673 flat angles C4'-P-C4' energy: -32.115 flat angles P-C4'-P energy: -20.444 tors. eta vs tors. theta energy: -51.057 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: 117 Temperature: 1.150000 Total energy: -558.206467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.206467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.734880 (E_RNA) where: Base-Base interactions energy: -411.407 where: short stacking energy: -157.515 Base-Backbone interact. energy: -0.001 local terms energy: -148.736549 where: bonds (distance) C4'-P energy: -21.531 bonds (distance) P-C4' energy: -24.220 flat angles C4'-P-C4' energy: -30.030 flat angles P-C4'-P energy: -25.051 tors. eta vs tors. theta energy: -47.904 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.409 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -555.544264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.544264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.675731 (E_RNA) where: Base-Base interactions energy: -413.172 where: short stacking energy: -155.333 Base-Backbone interact. energy: -0.000 local terms energy: -142.503376 where: bonds (distance) C4'-P energy: -20.241 bonds (distance) P-C4' energy: -26.973 flat angles C4'-P-C4' energy: -26.720 flat angles P-C4'-P energy: -21.738 tors. eta vs tors. theta energy: -46.832 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -483.271977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.271977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.804120 (E_RNA) where: Base-Base interactions energy: -370.231 where: short stacking energy: -139.607 Base-Backbone interact. energy: -0.021 local terms energy: -139.551927 where: bonds (distance) C4'-P energy: -22.539 bonds (distance) P-C4' energy: -25.076 flat angles C4'-P-C4' energy: -26.205 flat angles P-C4'-P energy: -19.868 tors. eta vs tors. theta energy: -45.863 Dist. restrs. and SS energy: 26.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -521.053340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.053340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.219829 (E_RNA) where: Base-Base interactions energy: -390.590 where: short stacking energy: -146.141 Base-Backbone interact. energy: -0.061 local terms energy: -132.568611 where: bonds (distance) C4'-P energy: -26.085 bonds (distance) P-C4' energy: -15.983 flat angles C4'-P-C4' energy: -26.587 flat angles P-C4'-P energy: -20.222 tors. eta vs tors. theta energy: -43.692 Dist. restrs. and SS energy: 2.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -537.839999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.839999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.140004 (E_RNA) where: Base-Base interactions energy: -398.111 where: short stacking energy: -152.892 Base-Backbone interact. energy: -0.001 local terms energy: -140.028216 where: bonds (distance) C4'-P energy: -20.756 bonds (distance) P-C4' energy: -19.439 flat angles C4'-P-C4' energy: -31.541 flat angles P-C4'-P energy: -18.962 tors. eta vs tors. theta energy: -49.330 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: 1, replica: 6 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -596.164991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.164991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.519860 (E_RNA) where: Base-Base interactions energy: -433.676 where: short stacking energy: -170.315 Base-Backbone interact. energy: -0.009 local terms energy: -162.834219 where: bonds (distance) C4'-P energy: -25.383 bonds (distance) P-C4' energy: -26.408 flat angles C4'-P-C4' energy: -33.394 flat angles P-C4'-P energy: -24.343 tors. eta vs tors. theta energy: -53.306 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -589.824781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.824781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.065396 (E_RNA) where: Base-Base interactions energy: -422.420 where: short stacking energy: -162.513 Base-Backbone interact. energy: -0.008 local terms energy: -167.637206 where: bonds (distance) C4'-P energy: -32.224 bonds (distance) P-C4' energy: -29.333 flat angles C4'-P-C4' energy: -35.720 flat angles P-C4'-P energy: -19.737 tors. eta vs tors. theta energy: -50.623 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: 1 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -579.752338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.752338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.347588 (E_RNA) where: Base-Base interactions energy: -428.526 where: short stacking energy: -166.693 Base-Backbone interact. energy: -0.001 local terms energy: -152.042751 where: bonds (distance) C4'-P energy: -28.508 bonds (distance) P-C4' energy: -18.215 flat angles C4'-P-C4' energy: -31.036 flat angles P-C4'-P energy: -25.805 tors. eta vs tors. theta energy: -48.478 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -575.064678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.064678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.426592 (E_RNA) where: Base-Base interactions energy: -422.641 where: short stacking energy: -157.920 Base-Backbone interact. energy: -0.001 local terms energy: -152.784805 where: bonds (distance) C4'-P energy: -22.276 bonds (distance) P-C4' energy: -24.975 flat angles C4'-P-C4' energy: -29.021 flat angles P-C4'-P energy: -24.305 tors. eta vs tors. theta energy: -52.209 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -574.391414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.391414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.482168 (E_RNA) where: Base-Base interactions energy: -417.752 where: short stacking energy: -161.371 Base-Backbone interact. energy: -0.001 local terms energy: -157.725855 where: bonds (distance) C4'-P energy: -22.226 bonds (distance) P-C4' energy: -26.744 flat angles C4'-P-C4' energy: -35.020 flat angles P-C4'-P energy: -24.921 tors. eta vs tors. theta energy: -48.815 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.996 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -553.992182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.992182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.245650 (E_RNA) where: Base-Base interactions energy: -406.726 where: short stacking energy: -158.066 Base-Backbone interact. energy: -0.005 local terms energy: -147.515060 where: bonds (distance) C4'-P energy: -26.179 bonds (distance) P-C4' energy: -24.394 flat angles C4'-P-C4' energy: -28.520 flat angles P-C4'-P energy: -22.956 tors. eta vs tors. theta energy: -45.465 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -551.654273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.654273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.183020 (E_RNA) where: Base-Base interactions energy: -405.511 where: short stacking energy: -153.646 Base-Backbone interact. energy: -0.001 local terms energy: -146.670463 where: bonds (distance) C4'-P energy: -27.992 bonds (distance) P-C4' energy: -22.955 flat angles C4'-P-C4' energy: -29.471 flat angles P-C4'-P energy: -20.801 tors. eta vs tors. theta energy: -45.451 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -496.867995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.867995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.621182 (E_RNA) where: Base-Base interactions energy: -380.827 where: short stacking energy: -159.966 Base-Backbone interact. energy: -0.043 local terms energy: -142.892222 where: bonds (distance) C4'-P energy: -25.946 bonds (distance) P-C4' energy: -20.268 flat angles C4'-P-C4' energy: -26.651 flat angles P-C4'-P energy: -19.155 tors. eta vs tors. theta energy: -50.873 Dist. restrs. and SS energy: 25.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.141 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -530.758929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.758929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.170950 (E_RNA) where: Base-Base interactions energy: -406.749 where: short stacking energy: -154.786 Base-Backbone interact. energy: -0.005 local terms energy: -124.416952 where: bonds (distance) C4'-P energy: -20.873 bonds (distance) P-C4' energy: -17.038 flat angles C4'-P-C4' energy: -23.978 flat angles P-C4'-P energy: -15.224 tors. eta vs tors. theta energy: -47.305 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: 10, replica: 4 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -515.444915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.444915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.175994 (E_RNA) where: Base-Base interactions energy: -391.287 where: short stacking energy: -151.366 Base-Backbone interact. energy: -0.006 local terms energy: -124.883247 where: bonds (distance) C4'-P energy: -20.748 bonds (distance) P-C4' energy: -16.200 flat angles C4'-P-C4' energy: -25.197 flat angles P-C4'-P energy: -16.209 tors. eta vs tors. theta energy: -46.529 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -598.745334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.745334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.997181 (E_RNA) where: Base-Base interactions energy: -440.411 where: short stacking energy: -172.910 Base-Backbone interact. energy: -0.239 local terms energy: -158.346393 where: bonds (distance) C4'-P energy: -24.451 bonds (distance) P-C4' energy: -25.338 flat angles C4'-P-C4' energy: -33.807 flat angles P-C4'-P energy: -22.272 tors. eta vs tors. theta energy: -52.479 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: 1 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -588.298116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.298116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.543188 (E_RNA) where: Base-Base interactions energy: -430.754 where: short stacking energy: -163.865 Base-Backbone interact. energy: -0.452 local terms energy: -157.337612 where: bonds (distance) C4'-P energy: -26.050 bonds (distance) P-C4' energy: -27.444 flat angles C4'-P-C4' energy: -27.039 flat angles P-C4'-P energy: -25.449 tors. eta vs tors. theta energy: -51.355 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: 7 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -584.624198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.624198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.940821 (E_RNA) where: Base-Base interactions energy: -428.604 where: short stacking energy: -165.326 Base-Backbone interact. energy: -0.000 local terms energy: -156.336657 where: bonds (distance) C4'-P energy: -21.514 bonds (distance) P-C4' energy: -29.347 flat angles C4'-P-C4' energy: -34.329 flat angles P-C4'-P energy: -21.641 tors. eta vs tors. theta energy: -49.505 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: 4, replica: 2 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -564.495032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.495032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.719637 (E_RNA) where: Base-Base interactions energy: -425.186 where: short stacking energy: -160.192 Base-Backbone interact. energy: -0.004 local terms energy: -139.530011 where: bonds (distance) C4'-P energy: -23.954 bonds (distance) P-C4' energy: -20.475 flat angles C4'-P-C4' energy: -29.403 flat angles P-C4'-P energy: -18.261 tors. eta vs tors. theta energy: -47.437 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: 8 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -568.123524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.123524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.247742 (E_RNA) where: Base-Base interactions energy: -423.237 where: short stacking energy: -159.374 Base-Backbone interact. energy: -0.002 local terms energy: -145.819346 where: bonds (distance) C4'-P energy: -26.753 bonds (distance) P-C4' energy: -22.506 flat angles C4'-P-C4' energy: -26.558 flat angles P-C4'-P energy: -21.028 tors. eta vs tors. theta energy: -48.974 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.811 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -558.551178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.551178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.772010 (E_RNA) where: Base-Base interactions energy: -412.712 where: short stacking energy: -154.489 Base-Backbone interact. energy: -0.009 local terms energy: -146.051523 where: bonds (distance) C4'-P energy: -22.511 bonds (distance) P-C4' energy: -22.961 flat angles C4'-P-C4' energy: -31.959 flat angles P-C4'-P energy: -22.791 tors. eta vs tors. theta energy: -45.829 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: 5 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -536.711217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.711217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.316568 (E_RNA) where: Base-Base interactions energy: -391.528 where: short stacking energy: -146.583 Base-Backbone interact. energy: -0.017 local terms energy: -145.771825 where: bonds (distance) C4'-P energy: -22.116 bonds (distance) P-C4' energy: -24.629 flat angles C4'-P-C4' energy: -28.742 flat angles P-C4'-P energy: -21.086 tors. eta vs tors. theta energy: -49.199 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -549.831548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.831548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.194404 (E_RNA) where: Base-Base interactions energy: -399.670 where: short stacking energy: -153.580 Base-Backbone interact. energy: -0.018 local terms energy: -150.505927 where: bonds (distance) C4'-P energy: -23.386 bonds (distance) P-C4' energy: -26.242 flat angles C4'-P-C4' energy: -30.188 flat angles P-C4'-P energy: -22.896 tors. eta vs tors. theta energy: -47.795 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -484.835066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.835066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.120275 (E_RNA) where: Base-Base interactions energy: -376.162 where: short stacking energy: -152.000 Base-Backbone interact. energy: -0.032 local terms energy: -138.027417 where: bonds (distance) C4'-P energy: -20.074 bonds (distance) P-C4' energy: -25.236 flat angles C4'-P-C4' energy: -31.493 flat angles P-C4'-P energy: -14.319 tors. eta vs tors. theta energy: -46.905 Dist. restrs. and SS energy: 29.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -508.510158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.510158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.136030 (E_RNA) where: Base-Base interactions energy: -385.847 where: short stacking energy: -138.300 Base-Backbone interact. energy: -0.042 local terms energy: -123.247090 where: bonds (distance) C4'-P energy: -15.935 bonds (distance) P-C4' energy: -12.831 flat angles C4'-P-C4' energy: -27.064 flat angles P-C4'-P energy: -21.089 tors. eta vs tors. theta energy: -46.328 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -592.447023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.447023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.527345 (E_RNA) where: Base-Base interactions energy: -437.278 where: short stacking energy: -166.628 Base-Backbone interact. energy: -0.006 local terms energy: -155.243748 where: bonds (distance) C4'-P energy: -30.260 bonds (distance) P-C4' energy: -22.891 flat angles C4'-P-C4' energy: -26.739 flat angles P-C4'-P energy: -24.835 tors. eta vs tors. theta energy: -50.518 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -590.029024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.029024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.143435 (E_RNA) where: Base-Base interactions energy: -436.267 where: short stacking energy: -169.305 Base-Backbone interact. energy: -0.002 local terms energy: -153.874250 where: bonds (distance) C4'-P energy: -27.054 bonds (distance) P-C4' energy: -27.405 flat angles C4'-P-C4' energy: -27.692 flat angles P-C4'-P energy: -23.421 tors. eta vs tors. theta energy: -48.303 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: 7 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -579.847713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.847713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.965056 (E_RNA) where: Base-Base interactions energy: -431.065 where: short stacking energy: -167.474 Base-Backbone interact. energy: -0.046 local terms energy: -148.853784 where: bonds (distance) C4'-P energy: -22.881 bonds (distance) P-C4' energy: -28.251 flat angles C4'-P-C4' energy: -27.080 flat angles P-C4'-P energy: -20.106 tors. eta vs tors. theta energy: -50.537 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -581.908465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.908465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.095314 (E_RNA) where: Base-Base interactions energy: -424.050 where: short stacking energy: -161.019 Base-Backbone interact. energy: -0.004 local terms energy: -158.110936 where: bonds (distance) C4'-P energy: -24.965 bonds (distance) P-C4' energy: -25.948 flat angles C4'-P-C4' energy: -30.979 flat angles P-C4'-P energy: -24.839 tors. eta vs tors. theta energy: -51.380 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -569.068572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.068572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.445525 (E_RNA) where: Base-Base interactions energy: -413.245 where: short stacking energy: -158.223 Base-Backbone interact. energy: -0.043 local terms energy: -156.373481 where: bonds (distance) C4'-P energy: -26.340 bonds (distance) P-C4' energy: -31.388 flat angles C4'-P-C4' energy: -30.028 flat angles P-C4'-P energy: -19.963 tors. eta vs tors. theta energy: -48.655 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -550.944313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.944313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.076482 (E_RNA) where: Base-Base interactions energy: -408.351 where: short stacking energy: -153.362 Base-Backbone interact. energy: -0.007 local terms energy: -142.717776 where: bonds (distance) C4'-P energy: -23.023 bonds (distance) P-C4' energy: -25.415 flat angles C4'-P-C4' energy: -27.087 flat angles P-C4'-P energy: -18.598 tors. eta vs tors. theta energy: -48.596 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -547.167931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.167931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.455051 (E_RNA) where: Base-Base interactions energy: -408.024 where: short stacking energy: -158.981 Base-Backbone interact. energy: -0.013 local terms energy: -139.418240 where: bonds (distance) C4'-P energy: -21.329 bonds (distance) P-C4' energy: -25.247 flat angles C4'-P-C4' energy: -28.463 flat angles P-C4'-P energy: -16.072 tors. eta vs tors. theta energy: -48.308 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -530.822597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.822597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.359448 (E_RNA) where: Base-Base interactions energy: -390.232 where: short stacking energy: -146.729 Base-Backbone interact. energy: -0.022 local terms energy: -142.105635 where: bonds (distance) C4'-P energy: -26.854 bonds (distance) P-C4' energy: -22.123 flat angles C4'-P-C4' energy: -25.644 flat angles P-C4'-P energy: -19.422 tors. eta vs tors. theta energy: -48.062 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: 9, replica: 4 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -539.830112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.830112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.066148 (E_RNA) where: Base-Base interactions energy: -402.873 where: short stacking energy: -155.074 Base-Backbone interact. energy: -0.010 local terms energy: -137.182639 where: bonds (distance) C4'-P energy: -21.288 bonds (distance) P-C4' energy: -25.745 flat angles C4'-P-C4' energy: -24.771 flat angles P-C4'-P energy: -18.625 tors. eta vs tors. theta energy: -46.753 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: 120 Temperature: 1.350000 Total energy: -482.087584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.087584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.726262 (E_RNA) where: Base-Base interactions energy: -375.999 where: short stacking energy: -144.170 Base-Backbone interact. energy: -0.066 local terms energy: -135.661470 where: bonds (distance) C4'-P energy: -25.214 bonds (distance) P-C4' energy: -18.948 flat angles C4'-P-C4' energy: -28.761 flat angles P-C4'-P energy: -20.783 tors. eta vs tors. theta energy: -41.956 Dist. restrs. and SS energy: 29.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -591.796130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.796130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.862186 (E_RNA) where: Base-Base interactions energy: -431.933 where: short stacking energy: -167.974 Base-Backbone interact. energy: -0.164 local terms energy: -159.764352 where: bonds (distance) C4'-P energy: -22.477 bonds (distance) P-C4' energy: -27.445 flat angles C4'-P-C4' energy: -34.751 flat angles P-C4'-P energy: -26.127 tors. eta vs tors. theta energy: -48.964 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -585.970109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.970109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.088993 (E_RNA) where: Base-Base interactions energy: -420.280 where: short stacking energy: -159.164 Base-Backbone interact. energy: -0.007 local terms energy: -165.801973 where: bonds (distance) C4'-P energy: -29.050 bonds (distance) P-C4' energy: -28.906 flat angles C4'-P-C4' energy: -32.586 flat angles P-C4'-P energy: -23.213 tors. eta vs tors. theta energy: -52.046 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -592.047234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.047234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.122564 (E_RNA) where: Base-Base interactions energy: -443.017 where: short stacking energy: -169.851 Base-Backbone interact. energy: -0.239 local terms energy: -148.866204 where: bonds (distance) C4'-P energy: -18.865 bonds (distance) P-C4' energy: -28.867 flat angles C4'-P-C4' energy: -29.901 flat angles P-C4'-P energy: -21.054 tors. eta vs tors. theta energy: -50.178 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -574.660521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.660521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.938231 (E_RNA) where: Base-Base interactions energy: -416.411 where: short stacking energy: -156.672 Base-Backbone interact. energy: -0.002 local terms energy: -158.525065 where: bonds (distance) C4'-P energy: -26.812 bonds (distance) P-C4' energy: -29.238 flat angles C4'-P-C4' energy: -29.353 flat angles P-C4'-P energy: -25.372 tors. eta vs tors. theta energy: -47.749 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: 8 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -569.837565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.837565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.184146 (E_RNA) where: Base-Base interactions energy: -420.444 where: short stacking energy: -165.263 Base-Backbone interact. energy: -0.017 local terms energy: -149.723418 where: bonds (distance) C4'-P energy: -26.670 bonds (distance) P-C4' energy: -24.413 flat angles C4'-P-C4' energy: -30.259 flat angles P-C4'-P energy: -18.989 tors. eta vs tors. theta energy: -49.393 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: 10 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -568.439810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.439810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.836360 (E_RNA) where: Base-Base interactions energy: -416.481 where: short stacking energy: -158.834 Base-Backbone interact. energy: -0.055 local terms energy: -152.300292 where: bonds (distance) C4'-P energy: -25.151 bonds (distance) P-C4' energy: -26.193 flat angles C4'-P-C4' energy: -29.090 flat angles P-C4'-P energy: -21.898 tors. eta vs tors. theta energy: -49.968 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: 7, replica: 9 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -545.759276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.759276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.168898 (E_RNA) where: Base-Base interactions energy: -404.439 where: short stacking energy: -153.192 Base-Backbone interact. energy: -0.001 local terms energy: -141.729448 where: bonds (distance) C4'-P energy: -21.897 bonds (distance) P-C4' energy: -19.106 flat angles C4'-P-C4' energy: -32.479 flat angles P-C4'-P energy: -19.962 tors. eta vs tors. theta energy: -48.285 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -553.267741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.267741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.412921 (E_RNA) where: Base-Base interactions energy: -399.978 where: short stacking energy: -144.621 Base-Backbone interact. energy: -0.004 local terms energy: -153.431723 where: bonds (distance) C4'-P energy: -30.351 bonds (distance) P-C4' energy: -28.890 flat angles C4'-P-C4' energy: -30.235 flat angles P-C4'-P energy: -18.434 tors. eta vs tors. theta energy: -45.523 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: 121 Temperature: 1.300000 Total energy: -523.305496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.305496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.519013 (E_RNA) where: Base-Base interactions energy: -393.821 where: short stacking energy: -151.089 Base-Backbone interact. energy: -0.001 local terms energy: -135.808823 where: bonds (distance) C4'-P energy: -18.284 bonds (distance) P-C4' energy: -27.505 flat angles C4'-P-C4' energy: -30.812 flat angles P-C4'-P energy: -11.911 tors. eta vs tors. theta energy: -47.298 Dist. restrs. and SS energy: 6.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -461.115014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.115014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.745126 (E_RNA) where: Base-Base interactions energy: -358.405 where: short stacking energy: -134.008 Base-Backbone interact. energy: -0.012 local terms energy: -128.413487 where: bonds (distance) C4'-P energy: -19.233 bonds (distance) P-C4' energy: -18.734 flat angles C4'-P-C4' energy: -25.064 flat angles P-C4'-P energy: -19.598 tors. eta vs tors. theta energy: -45.784 Dist. restrs. and SS energy: 25.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -602.238590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.238590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.537288 (E_RNA) where: Base-Base interactions energy: -434.547 where: short stacking energy: -171.415 Base-Backbone interact. energy: -0.000 local terms energy: -167.990109 where: bonds (distance) C4'-P energy: -24.690 bonds (distance) P-C4' energy: -32.480 flat angles C4'-P-C4' energy: -31.831 flat angles P-C4'-P energy: -27.869 tors. eta vs tors. theta energy: -51.119 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: 1 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -591.924402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.924402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.022780 (E_RNA) where: Base-Base interactions energy: -424.595 where: short stacking energy: -164.983 Base-Backbone interact. energy: -0.001 local terms energy: -167.426659 where: bonds (distance) C4'-P energy: -27.560 bonds (distance) P-C4' energy: -28.320 flat angles C4'-P-C4' energy: -33.407 flat angles P-C4'-P energy: -28.052 tors. eta vs tors. theta energy: -50.086 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: 122 Temperature: 1.000000 Total energy: -595.464662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.464662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.681072 (E_RNA) where: Base-Base interactions energy: -437.783 where: short stacking energy: -171.473 Base-Backbone interact. energy: 0.696 local terms energy: -158.593748 where: bonds (distance) C4'-P energy: -30.432 bonds (distance) P-C4' energy: -17.697 flat angles C4'-P-C4' energy: -36.243 flat angles P-C4'-P energy: -23.388 tors. eta vs tors. theta energy: -50.834 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: 2 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -573.268381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.268381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.603446 (E_RNA) where: Base-Base interactions energy: -419.425 where: short stacking energy: -156.633 Base-Backbone interact. energy: 0.109 local terms energy: -154.824836 where: bonds (distance) C4'-P energy: -24.827 bonds (distance) P-C4' energy: -28.109 flat angles C4'-P-C4' energy: -27.673 flat angles P-C4'-P energy: -24.216 tors. eta vs tors. theta energy: -50.000 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.537 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -575.438376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.438376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.961431 (E_RNA) where: Base-Base interactions energy: -421.678 where: short stacking energy: -162.521 Base-Backbone interact. energy: 0.292 local terms energy: -154.575505 where: bonds (distance) C4'-P energy: -21.328 bonds (distance) P-C4' energy: -27.682 flat angles C4'-P-C4' energy: -33.294 flat angles P-C4'-P energy: -22.190 tors. eta vs tors. theta energy: -50.080 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -565.790796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.790796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.022249 (E_RNA) where: Base-Base interactions energy: -415.953 where: short stacking energy: -153.237 Base-Backbone interact. energy: -0.002 local terms energy: -150.067621 where: bonds (distance) C4'-P energy: -20.337 bonds (distance) P-C4' energy: -28.237 flat angles C4'-P-C4' energy: -30.072 flat angles P-C4'-P energy: -22.014 tors. eta vs tors. theta energy: -49.408 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: 122 Temperature: 1.200000 Total energy: -554.697477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.697477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.888501 (E_RNA) where: Base-Base interactions energy: -410.272 where: short stacking energy: -152.789 Base-Backbone interact. energy: -0.468 local terms energy: -144.148727 where: bonds (distance) C4'-P energy: -18.569 bonds (distance) P-C4' energy: -30.250 flat angles C4'-P-C4' energy: -21.769 flat angles P-C4'-P energy: -24.381 tors. eta vs tors. theta energy: -49.179 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -548.766703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.766703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.122927 (E_RNA) where: Base-Base interactions energy: -400.601 where: short stacking energy: -157.659 Base-Backbone interact. energy: -0.415 local terms energy: -148.106475 where: bonds (distance) C4'-P energy: -21.999 bonds (distance) P-C4' energy: -26.836 flat angles C4'-P-C4' energy: -26.386 flat angles P-C4'-P energy: -23.742 tors. eta vs tors. theta energy: -49.143 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -539.279985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.279985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.945845 (E_RNA) where: Base-Base interactions energy: -397.113 where: short stacking energy: -157.219 Base-Backbone interact. energy: -0.000 local terms energy: -147.832363 where: bonds (distance) C4'-P energy: -22.785 bonds (distance) P-C4' energy: -23.452 flat angles C4'-P-C4' energy: -30.818 flat angles P-C4'-P energy: -22.347 tors. eta vs tors. theta energy: -48.431 Dist. restrs. and SS energy: 5.666 (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: 3 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -464.915004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.915004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.752128 (E_RNA) where: Base-Base interactions energy: -356.539 where: short stacking energy: -135.252 Base-Backbone interact. energy: -0.440 local terms energy: -133.773024 where: bonds (distance) C4'-P energy: -24.588 bonds (distance) P-C4' energy: -18.303 flat angles C4'-P-C4' energy: -28.835 flat angles P-C4'-P energy: -18.924 tors. eta vs tors. theta energy: -43.123 Dist. restrs. and SS energy: 25.837 (S_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: 123 Temperature: 0.900000 Total energy: -593.766900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.766900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.878335 (E_RNA) where: Base-Base interactions energy: -428.846 where: short stacking energy: -166.424 Base-Backbone interact. energy: -0.000 local terms energy: -165.032215 where: bonds (distance) C4'-P energy: -31.998 bonds (distance) P-C4' energy: -28.180 flat angles C4'-P-C4' energy: -32.244 flat angles P-C4'-P energy: -22.915 tors. eta vs tors. theta energy: -49.696 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: 2, replica: 6 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -592.390388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.390388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.582194 (E_RNA) where: Base-Base interactions energy: -426.507 where: short stacking energy: -162.882 Base-Backbone interact. energy: -0.001 local terms energy: -166.074134 where: bonds (distance) C4'-P energy: -30.203 bonds (distance) P-C4' energy: -28.135 flat angles C4'-P-C4' energy: -30.801 flat angles P-C4'-P energy: -25.377 tors. eta vs tors. theta energy: -51.559 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: 1 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -582.028624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.028624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.125733 (E_RNA) where: Base-Base interactions energy: -426.429 where: short stacking energy: -162.922 Base-Backbone interact. energy: -0.002 local terms energy: -155.694433 where: bonds (distance) C4'-P energy: -28.753 bonds (distance) P-C4' energy: -21.602 flat angles C4'-P-C4' energy: -34.445 flat angles P-C4'-P energy: -22.092 tors. eta vs tors. theta energy: -48.802 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: 4, replica: 8 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -589.099711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.099711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.295580 (E_RNA) where: Base-Base interactions energy: -421.628 where: short stacking energy: -163.313 Base-Backbone interact. energy: -0.000 local terms energy: -167.667568 where: bonds (distance) C4'-P energy: -26.377 bonds (distance) P-C4' energy: -30.880 flat angles C4'-P-C4' energy: -32.333 flat angles P-C4'-P energy: -25.735 tors. eta vs tors. theta energy: -52.342 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -563.828669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.828669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.009152 (E_RNA) where: Base-Base interactions energy: -413.182 where: short stacking energy: -153.697 Base-Backbone interact. energy: -0.002 local terms energy: -150.825311 where: bonds (distance) C4'-P energy: -13.913 bonds (distance) P-C4' energy: -33.437 flat angles C4'-P-C4' energy: -29.450 flat angles P-C4'-P energy: -24.417 tors. eta vs tors. theta energy: -49.607 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -561.651963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.651963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.389071 (E_RNA) where: Base-Base interactions energy: -401.331 where: short stacking energy: -154.286 Base-Backbone interact. energy: -0.123 local terms energy: -160.935279 where: bonds (distance) C4'-P energy: -29.426 bonds (distance) P-C4' energy: -25.605 flat angles C4'-P-C4' energy: -31.683 flat angles P-C4'-P energy: -25.893 tors. eta vs tors. theta energy: -48.327 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: 7, replica: 9 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -552.684899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.684899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.988632 (E_RNA) where: Base-Base interactions energy: -411.760 where: short stacking energy: -151.890 Base-Backbone interact. energy: -0.434 local terms energy: -140.794964 where: bonds (distance) C4'-P energy: -23.328 bonds (distance) P-C4' energy: -19.172 flat angles C4'-P-C4' energy: -32.181 flat angles P-C4'-P energy: -18.881 tors. eta vs tors. theta energy: -47.233 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -545.116045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.116045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.754770 (E_RNA) where: Base-Base interactions energy: -400.392 where: short stacking energy: -151.705 Base-Backbone interact. energy: -0.002 local terms energy: -145.360647 where: bonds (distance) C4'-P energy: -21.299 bonds (distance) P-C4' energy: -24.362 flat angles C4'-P-C4' energy: -29.695 flat angles P-C4'-P energy: -21.442 tors. eta vs tors. theta energy: -48.562 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -527.308106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.308106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.637875 (E_RNA) where: Base-Base interactions energy: -382.523 where: short stacking energy: -143.990 Base-Backbone interact. energy: -0.006 local terms energy: -145.109135 where: bonds (distance) C4'-P energy: -27.232 bonds (distance) P-C4' energy: -19.885 flat angles C4'-P-C4' energy: -31.869 flat angles P-C4'-P energy: -23.687 tors. eta vs tors. theta energy: -42.435 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -465.433670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.433670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.721466 (E_RNA) where: Base-Base interactions energy: -342.839 where: short stacking energy: -138.040 Base-Backbone interact. energy: -0.019 local terms energy: -147.864103 where: bonds (distance) C4'-P energy: -20.344 bonds (distance) P-C4' energy: -29.932 flat angles C4'-P-C4' energy: -28.728 flat angles P-C4'-P energy: -26.330 tors. eta vs tors. theta energy: -42.531 Dist. restrs. and SS energy: 25.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -593.746293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.746293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.791319 (E_RNA) where: Base-Base interactions energy: -434.236 where: short stacking energy: -168.592 Base-Backbone interact. energy: -0.030 local terms energy: -159.525335 where: bonds (distance) C4'-P energy: -28.028 bonds (distance) P-C4' energy: -26.915 flat angles C4'-P-C4' energy: -34.344 flat angles P-C4'-P energy: -19.557 tors. eta vs tors. theta energy: -50.681 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -588.820567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.820567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.408578 (E_RNA) where: Base-Base interactions energy: -425.765 where: short stacking energy: -159.094 Base-Backbone interact. energy: -0.000 local terms energy: -164.467825 where: bonds (distance) C4'-P energy: -28.052 bonds (distance) P-C4' energy: -28.155 flat angles C4'-P-C4' energy: -30.784 flat angles P-C4'-P energy: -25.737 tors. eta vs tors. theta energy: -51.740 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.824 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -587.375875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.375875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.452142 (E_RNA) where: Base-Base interactions energy: -432.008 where: short stacking energy: -165.977 Base-Backbone interact. energy: -0.216 local terms energy: -155.227891 where: bonds (distance) C4'-P energy: -19.889 bonds (distance) P-C4' energy: -32.779 flat angles C4'-P-C4' energy: -30.428 flat angles P-C4'-P energy: -22.776 tors. eta vs tors. theta energy: -49.357 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -581.117291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.117291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.772320 (E_RNA) where: Base-Base interactions energy: -421.114 where: short stacking energy: -164.033 Base-Backbone interact. energy: -0.019 local terms energy: -160.638510 where: bonds (distance) C4'-P energy: -26.490 bonds (distance) P-C4' energy: -26.247 flat angles C4'-P-C4' energy: -35.806 flat angles P-C4'-P energy: -23.728 tors. eta vs tors. theta energy: -48.367 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -571.193511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.193511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.297323 (E_RNA) where: Base-Base interactions energy: -421.625 where: short stacking energy: -160.788 Base-Backbone interact. energy: -0.042 local terms energy: -149.630956 where: bonds (distance) C4'-P energy: -29.919 bonds (distance) P-C4' energy: -22.057 flat angles C4'-P-C4' energy: -25.839 flat angles P-C4'-P energy: -25.883 tors. eta vs tors. theta energy: -45.932 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -560.349015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.349015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.846687 (E_RNA) where: Base-Base interactions energy: -414.819 where: short stacking energy: -156.121 Base-Backbone interact. energy: -0.003 local terms energy: -146.024295 where: bonds (distance) C4'-P energy: -18.655 bonds (distance) P-C4' energy: -28.084 flat angles C4'-P-C4' energy: -27.573 flat angles P-C4'-P energy: -21.323 tors. eta vs tors. theta energy: -50.389 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -555.589071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.589071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.715157 (E_RNA) where: Base-Base interactions energy: -412.342 where: short stacking energy: -150.488 Base-Backbone interact. energy: -0.043 local terms energy: -143.330949 where: bonds (distance) C4'-P energy: -23.926 bonds (distance) P-C4' energy: -14.649 flat angles C4'-P-C4' energy: -33.282 flat angles P-C4'-P energy: -23.521 tors. eta vs tors. theta energy: -47.953 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: 9 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -523.862005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.862005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.315160 (E_RNA) where: Base-Base interactions energy: -389.262 where: short stacking energy: -147.542 Base-Backbone interact. energy: 0.604 local terms energy: -135.657359 where: bonds (distance) C4'-P energy: -21.656 bonds (distance) P-C4' energy: -18.334 flat angles C4'-P-C4' energy: -32.831 flat angles P-C4'-P energy: -19.607 tors. eta vs tors. theta energy: -43.230 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -543.990185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.990185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.286089 (E_RNA) where: Base-Base interactions energy: -386.482 where: short stacking energy: -152.667 Base-Backbone interact. energy: -0.002 local terms energy: -159.801662 where: bonds (distance) C4'-P energy: -27.310 bonds (distance) P-C4' energy: -29.674 flat angles C4'-P-C4' energy: -32.695 flat angles P-C4'-P energy: -21.039 tors. eta vs tors. theta energy: -49.084 Dist. restrs. and SS energy: 2.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -479.699189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.699189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.582330 (E_RNA) where: Base-Base interactions energy: -365.813 where: short stacking energy: -145.467 Base-Backbone interact. energy: -0.074 local terms energy: -137.694680 where: bonds (distance) C4'-P energy: -23.744 bonds (distance) P-C4' energy: -28.900 flat angles C4'-P-C4' energy: -24.957 flat angles P-C4'-P energy: -17.324 tors. eta vs tors. theta energy: -42.771 Dist. restrs. and SS energy: 23.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -591.935922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.935922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.088228 (E_RNA) where: Base-Base interactions energy: -423.809 where: short stacking energy: -159.898 Base-Backbone interact. energy: -0.017 local terms energy: -168.261494 where: bonds (distance) C4'-P energy: -26.593 bonds (distance) P-C4' energy: -32.772 flat angles C4'-P-C4' energy: -31.876 flat angles P-C4'-P energy: -25.385 tors. eta vs tors. theta energy: -51.635 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -585.348806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.348806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.986736 (E_RNA) where: Base-Base interactions energy: -426.627 where: short stacking energy: -164.806 Base-Backbone interact. energy: -0.042 local terms energy: -159.878320 where: bonds (distance) C4'-P energy: -27.134 bonds (distance) P-C4' energy: -27.005 flat angles C4'-P-C4' energy: -29.990 flat angles P-C4'-P energy: -26.699 tors. eta vs tors. theta energy: -49.050 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.560 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -584.300790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.300790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.587546 (E_RNA) where: Base-Base interactions energy: -423.091 where: short stacking energy: -157.184 Base-Backbone interact. energy: -0.002 local terms energy: -161.494587 where: bonds (distance) C4'-P energy: -28.040 bonds (distance) P-C4' energy: -29.465 flat angles C4'-P-C4' energy: -31.871 flat angles P-C4'-P energy: -24.416 tors. eta vs tors. theta energy: -47.702 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -581.125390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.125390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.346579 (E_RNA) where: Base-Base interactions energy: -424.416 where: short stacking energy: -158.924 Base-Backbone interact. energy: -0.001 local terms energy: -156.930125 where: bonds (distance) C4'-P energy: -28.408 bonds (distance) P-C4' energy: -30.171 flat angles C4'-P-C4' energy: -30.107 flat angles P-C4'-P energy: -18.640 tors. eta vs tors. theta energy: -49.604 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: 10 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -565.804955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.804955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.053052 (E_RNA) where: Base-Base interactions energy: -412.873 where: short stacking energy: -152.680 Base-Backbone interact. energy: -0.286 local terms energy: -152.893189 where: bonds (distance) C4'-P energy: -25.054 bonds (distance) P-C4' energy: -27.216 flat angles C4'-P-C4' energy: -24.953 flat angles P-C4'-P energy: -27.538 tors. eta vs tors. theta energy: -48.133 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -564.042597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.042597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.235685 (E_RNA) where: Base-Base interactions energy: -414.084 where: short stacking energy: -157.514 Base-Backbone interact. energy: -0.174 local terms energy: -149.977713 where: bonds (distance) C4'-P energy: -27.337 bonds (distance) P-C4' energy: -19.967 flat angles C4'-P-C4' energy: -31.033 flat angles P-C4'-P energy: -21.390 tors. eta vs tors. theta energy: -50.250 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -563.498905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.498905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.758959 (E_RNA) where: Base-Base interactions energy: -419.236 where: short stacking energy: -155.954 Base-Backbone interact. energy: -0.001 local terms energy: -144.522019 where: bonds (distance) C4'-P energy: -26.343 bonds (distance) P-C4' energy: -15.738 flat angles C4'-P-C4' energy: -30.086 flat angles P-C4'-P energy: -24.117 tors. eta vs tors. theta energy: -48.238 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -543.606501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.606501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.178369 (E_RNA) where: Base-Base interactions energy: -415.292 where: short stacking energy: -160.943 Base-Backbone interact. energy: -0.001 local terms energy: -130.750948 where: bonds (distance) C4'-P energy: -21.881 bonds (distance) P-C4' energy: -17.418 flat angles C4'-P-C4' energy: -24.957 flat angles P-C4'-P energy: -18.454 tors. eta vs tors. theta energy: -48.041 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.865 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -521.383199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.383199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.902676 (E_RNA) where: Base-Base interactions energy: -384.059 where: short stacking energy: -145.279 Base-Backbone interact. energy: 0.038 local terms energy: -138.116219 where: bonds (distance) C4'-P energy: -23.499 bonds (distance) P-C4' energy: -17.818 flat angles C4'-P-C4' energy: -28.165 flat angles P-C4'-P energy: -21.424 tors. eta vs tors. theta energy: -47.210 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.234 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -457.158147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.158147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.632368 (E_RNA) where: Base-Base interactions energy: -350.706 where: short stacking energy: -136.906 Base-Backbone interact. energy: -0.618 local terms energy: -134.427743 where: bonds (distance) C4'-P energy: -22.302 bonds (distance) P-C4' energy: -26.140 flat angles C4'-P-C4' energy: -28.754 flat angles P-C4'-P energy: -17.276 tors. eta vs tors. theta energy: -39.954 Dist. restrs. and SS energy: 28.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -602.077524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.077524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.199940 (E_RNA) where: Base-Base interactions energy: -436.344 where: short stacking energy: -170.538 Base-Backbone interact. energy: -0.001 local terms energy: -165.855612 where: bonds (distance) C4'-P energy: -30.958 bonds (distance) P-C4' energy: -29.884 flat angles C4'-P-C4' energy: -30.423 flat angles P-C4'-P energy: -22.255 tors. eta vs tors. theta energy: -52.336 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -587.242999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.242999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.663591 (E_RNA) where: Base-Base interactions energy: -423.614 where: short stacking energy: -163.814 Base-Backbone interact. energy: -0.006 local terms energy: -164.043516 where: bonds (distance) C4'-P energy: -27.982 bonds (distance) P-C4' energy: -28.501 flat angles C4'-P-C4' energy: -32.768 flat angles P-C4'-P energy: -24.815 tors. eta vs tors. theta energy: -49.978 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -581.083135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.083135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.216671 (E_RNA) where: Base-Base interactions energy: -422.832 where: short stacking energy: -158.141 Base-Backbone interact. energy: -0.000 local terms energy: -158.757370 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -29.478 flat angles C4'-P-C4' energy: -30.301 flat angles P-C4'-P energy: -24.108 tors. eta vs tors. theta energy: -50.515 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.373 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -570.745508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.745508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.864343 (E_RNA) where: Base-Base interactions energy: -412.335 where: short stacking energy: -153.160 Base-Backbone interact. energy: -0.007 local terms energy: -158.522112 where: bonds (distance) C4'-P energy: -27.966 bonds (distance) P-C4' energy: -29.796 flat angles C4'-P-C4' energy: -31.104 flat angles P-C4'-P energy: -21.044 tors. eta vs tors. theta energy: -48.611 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -568.876299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.876299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.156486 (E_RNA) where: Base-Base interactions energy: -414.905 where: short stacking energy: -158.336 Base-Backbone interact. energy: -0.002 local terms energy: -154.249110 where: bonds (distance) C4'-P energy: -30.566 bonds (distance) P-C4' energy: -18.522 flat angles C4'-P-C4' energy: -33.414 flat angles P-C4'-P energy: -22.987 tors. eta vs tors. theta energy: -48.759 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: 10 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -551.640921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.640921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.024876 (E_RNA) where: Base-Base interactions energy: -404.197 where: short stacking energy: -157.708 Base-Backbone interact. energy: -0.003 local terms energy: -147.825302 where: bonds (distance) C4'-P energy: -21.681 bonds (distance) P-C4' energy: -26.362 flat angles C4'-P-C4' energy: -31.286 flat angles P-C4'-P energy: -22.786 tors. eta vs tors. theta energy: -45.710 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: 5 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -551.602150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.602150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.951224 (E_RNA) where: Base-Base interactions energy: -406.063 where: short stacking energy: -153.758 Base-Backbone interact. energy: -0.002 local terms energy: -146.301134 where: bonds (distance) C4'-P energy: -20.176 bonds (distance) P-C4' energy: -27.804 flat angles C4'-P-C4' energy: -30.009 flat angles P-C4'-P energy: -20.196 tors. eta vs tors. theta energy: -48.117 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.415 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -552.394460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.394460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.819747 (E_RNA) where: Base-Base interactions energy: -407.312 where: short stacking energy: -156.218 Base-Backbone interact. energy: -0.007 local terms energy: -145.500689 where: bonds (distance) C4'-P energy: -24.250 bonds (distance) P-C4' energy: -20.940 flat angles C4'-P-C4' energy: -27.611 flat angles P-C4'-P energy: -25.006 tors. eta vs tors. theta energy: -47.693 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -530.425727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.425727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.756260 (E_RNA) where: Base-Base interactions energy: -394.229 where: short stacking energy: -143.493 Base-Backbone interact. energy: -0.042 local terms energy: -136.485148 where: bonds (distance) C4'-P energy: -23.713 bonds (distance) P-C4' energy: -23.174 flat angles C4'-P-C4' energy: -25.707 flat angles P-C4'-P energy: -18.464 tors. eta vs tors. theta energy: -45.427 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -471.075160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.075160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.215153 (E_RNA) where: Base-Base interactions energy: -366.896 where: short stacking energy: -143.957 Base-Backbone interact. energy: -0.004 local terms energy: -133.314983 where: bonds (distance) C4'-P energy: -21.345 bonds (distance) P-C4' energy: -21.416 flat angles C4'-P-C4' energy: -24.301 flat angles P-C4'-P energy: -19.824 tors. eta vs tors. theta energy: -46.429 Dist. restrs. and SS energy: 29.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -597.429950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.429950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.654971 (E_RNA) where: Base-Base interactions energy: -426.896 where: short stacking energy: -162.826 Base-Backbone interact. energy: -0.003 local terms energy: -171.666830 where: bonds (distance) C4'-P energy: -29.174 bonds (distance) P-C4' energy: -31.392 flat angles C4'-P-C4' energy: -35.265 flat angles P-C4'-P energy: -24.892 tors. eta vs tors. theta energy: -50.944 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.910 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -585.226738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.226738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.370958 (E_RNA) where: Base-Base interactions energy: -427.250 where: short stacking energy: -162.973 Base-Backbone interact. energy: -0.003 local terms energy: -159.117786 where: bonds (distance) C4'-P energy: -28.082 bonds (distance) P-C4' energy: -28.256 flat angles C4'-P-C4' energy: -30.615 flat angles P-C4'-P energy: -21.832 tors. eta vs tors. theta energy: -50.332 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -576.805090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.805090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.044413 (E_RNA) where: Base-Base interactions energy: -418.370 where: short stacking energy: -158.262 Base-Backbone interact. energy: -0.002 local terms energy: -158.673132 where: bonds (distance) C4'-P energy: -26.608 bonds (distance) P-C4' energy: -30.379 flat angles C4'-P-C4' energy: -29.048 flat angles P-C4'-P energy: -24.712 tors. eta vs tors. theta energy: -47.927 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: 2 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -570.161824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.161824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.321926 (E_RNA) where: Base-Base interactions energy: -424.671 where: short stacking energy: -160.248 Base-Backbone interact. energy: -0.002 local terms energy: -145.649323 where: bonds (distance) C4'-P energy: -17.432 bonds (distance) P-C4' energy: -22.449 flat angles C4'-P-C4' energy: -32.753 flat angles P-C4'-P energy: -21.913 tors. eta vs tors. theta energy: -51.102 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -569.974760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.974760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.284332 (E_RNA) where: Base-Base interactions energy: -422.703 where: short stacking energy: -162.551 Base-Backbone interact. energy: -0.132 local terms energy: -147.995952 where: bonds (distance) C4'-P energy: -25.451 bonds (distance) P-C4' energy: -24.642 flat angles C4'-P-C4' energy: -27.805 flat angles P-C4'-P energy: -18.933 tors. eta vs tors. theta energy: -51.165 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.547 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -569.381059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.381059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.754691 (E_RNA) where: Base-Base interactions energy: -415.217 where: short stacking energy: -162.348 Base-Backbone interact. energy: -0.001 local terms energy: -154.537556 where: bonds (distance) C4'-P energy: -21.940 bonds (distance) P-C4' energy: -28.183 flat angles C4'-P-C4' energy: -32.160 flat angles P-C4'-P energy: -21.628 tors. eta vs tors. theta energy: -50.626 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -550.097162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.097162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.409749 (E_RNA) where: Base-Base interactions energy: -404.207 where: short stacking energy: -152.911 Base-Backbone interact. energy: -0.165 local terms energy: -146.037544 where: bonds (distance) C4'-P energy: -23.073 bonds (distance) P-C4' energy: -29.118 flat angles C4'-P-C4' energy: -28.959 flat angles P-C4'-P energy: -17.373 tors. eta vs tors. theta energy: -47.514 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -537.067326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.067326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.717678 (E_RNA) where: Base-Base interactions energy: -406.540 where: short stacking energy: -159.390 Base-Backbone interact. energy: -0.022 local terms energy: -131.155032 where: bonds (distance) C4'-P energy: -21.902 bonds (distance) P-C4' energy: -16.483 flat angles C4'-P-C4' energy: -29.504 flat angles P-C4'-P energy: -17.503 tors. eta vs tors. theta energy: -45.763 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -546.298633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.298633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.523014 (E_RNA) where: Base-Base interactions energy: -404.283 where: short stacking energy: -148.560 Base-Backbone interact. energy: -0.001 local terms energy: -142.239536 where: bonds (distance) C4'-P energy: -21.764 bonds (distance) P-C4' energy: -29.701 flat angles C4'-P-C4' energy: -25.301 flat angles P-C4'-P energy: -15.966 tors. eta vs tors. theta energy: -49.508 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -470.773762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.773762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.691959 (E_RNA) where: Base-Base interactions energy: -358.595 where: short stacking energy: -144.249 Base-Backbone interact. energy: -0.039 local terms energy: -139.605170 where: bonds (distance) C4'-P energy: -22.095 bonds (distance) P-C4' energy: -23.013 flat angles C4'-P-C4' energy: -26.739 flat angles P-C4'-P energy: -22.456 tors. eta vs tors. theta energy: -45.302 Dist. restrs. and SS energy: 25.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.547 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -585.643880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.643880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.983551 (E_RNA) where: Base-Base interactions energy: -420.311 where: short stacking energy: -160.128 Base-Backbone interact. energy: -0.001 local terms energy: -165.671536 where: bonds (distance) C4'-P energy: -28.778 bonds (distance) P-C4' energy: -29.165 flat angles C4'-P-C4' energy: -32.370 flat angles P-C4'-P energy: -26.101 tors. eta vs tors. theta energy: -49.257 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: 8 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -594.169132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.169132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.306739 (E_RNA) where: Base-Base interactions energy: -430.593 where: short stacking energy: -163.274 Base-Backbone interact. energy: -0.000 local terms energy: -164.003725 where: bonds (distance) C4'-P energy: -23.310 bonds (distance) P-C4' energy: -30.468 flat angles C4'-P-C4' energy: -33.842 flat angles P-C4'-P energy: -24.436 tors. eta vs tors. theta energy: -51.948 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -580.810458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.810458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.036866 (E_RNA) where: Base-Base interactions energy: -424.623 where: short stacking energy: -161.481 Base-Backbone interact. energy: -0.131 local terms energy: -156.282120 where: bonds (distance) C4'-P energy: -21.129 bonds (distance) P-C4' energy: -25.101 flat angles C4'-P-C4' energy: -33.462 flat angles P-C4'-P energy: -26.131 tors. eta vs tors. theta energy: -50.458 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -568.899870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.899870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.492949 (E_RNA) where: Base-Base interactions energy: -411.620 where: short stacking energy: -159.769 Base-Backbone interact. energy: -0.013 local terms energy: -157.860078 where: bonds (distance) C4'-P energy: -28.810 bonds (distance) P-C4' energy: -26.307 flat angles C4'-P-C4' energy: -30.883 flat angles P-C4'-P energy: -23.716 tors. eta vs tors. theta energy: -48.145 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: 5, replica: 1 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -571.586960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.586960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.774087 (E_RNA) where: Base-Base interactions energy: -410.187 where: short stacking energy: -156.674 Base-Backbone interact. energy: -0.003 local terms energy: -161.586205 where: bonds (distance) C4'-P energy: -26.829 bonds (distance) P-C4' energy: -29.582 flat angles C4'-P-C4' energy: -30.425 flat angles P-C4'-P energy: -24.491 tors. eta vs tors. theta energy: -50.260 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -565.012859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.012859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.257109 (E_RNA) where: Base-Base interactions energy: -415.426 where: short stacking energy: -157.281 Base-Backbone interact. energy: -0.006 local terms energy: -149.824917 where: bonds (distance) C4'-P energy: -24.831 bonds (distance) P-C4' energy: -19.934 flat angles C4'-P-C4' energy: -29.639 flat angles P-C4'-P energy: -27.026 tors. eta vs tors. theta energy: -48.394 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: 128 Temperature: 1.200000 Total energy: -549.313412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.313412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.921242 (E_RNA) where: Base-Base interactions energy: -408.117 where: short stacking energy: -158.314 Base-Backbone interact. energy: -0.001 local terms energy: -143.074333 where: bonds (distance) C4'-P energy: -18.530 bonds (distance) P-C4' energy: -25.981 flat angles C4'-P-C4' energy: -28.532 flat angles P-C4'-P energy: -20.488 tors. eta vs tors. theta energy: -49.543 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.271 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -548.950132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.950132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.323947 (E_RNA) where: Base-Base interactions energy: -409.432 where: short stacking energy: -153.249 Base-Backbone interact. energy: -0.001 local terms energy: -139.890690 where: bonds (distance) C4'-P energy: -21.242 bonds (distance) P-C4' energy: -22.637 flat angles C4'-P-C4' energy: -28.233 flat angles P-C4'-P energy: -19.667 tors. eta vs tors. theta energy: -48.112 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: 4 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -529.595945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.595945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.894344 (E_RNA) where: Base-Base interactions energy: -397.640 where: short stacking energy: -148.229 Base-Backbone interact. energy: -0.001 local terms energy: -132.252964 where: bonds (distance) C4'-P energy: -15.785 bonds (distance) P-C4' energy: -21.135 flat angles C4'-P-C4' energy: -28.364 flat angles P-C4'-P energy: -17.514 tors. eta vs tors. theta energy: -49.454 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: 10, replica: 3 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -479.537400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.537400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.169450 (E_RNA) where: Base-Base interactions energy: -363.429 where: short stacking energy: -140.866 Base-Backbone interact. energy: 1.272 local terms energy: -141.011908 where: bonds (distance) C4'-P energy: -27.318 bonds (distance) P-C4' energy: -21.031 flat angles C4'-P-C4' energy: -27.779 flat angles P-C4'-P energy: -20.925 tors. eta vs tors. theta energy: -43.959 Dist. restrs. and SS energy: 23.632 (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: 7 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -603.022834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.022834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.210640 (E_RNA) where: Base-Base interactions energy: -438.361 where: short stacking energy: -171.553 Base-Backbone interact. energy: -0.002 local terms energy: -164.847905 where: bonds (distance) C4'-P energy: -31.145 bonds (distance) P-C4' energy: -28.127 flat angles C4'-P-C4' energy: -30.321 flat angles P-C4'-P energy: -24.250 tors. eta vs tors. theta energy: -51.005 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -603.474107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.474107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.572149 (E_RNA) where: Base-Base interactions energy: -432.028 where: short stacking energy: -162.810 Base-Backbone interact. energy: -0.001 local terms energy: -171.543593 where: bonds (distance) C4'-P energy: -30.812 bonds (distance) P-C4' energy: -29.296 flat angles C4'-P-C4' energy: -32.908 flat angles P-C4'-P energy: -27.534 tors. eta vs tors. theta energy: -50.993 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: 8 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -589.814949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.814949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.003190 (E_RNA) where: Base-Base interactions energy: -427.490 where: short stacking energy: -164.132 Base-Backbone interact. energy: -0.000 local terms energy: -162.633786 where: bonds (distance) C4'-P energy: -27.033 bonds (distance) P-C4' energy: -29.741 flat angles C4'-P-C4' energy: -30.669 flat angles P-C4'-P energy: -25.805 tors. eta vs tors. theta energy: -49.385 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -578.637525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.637525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.980570 (E_RNA) where: Base-Base interactions energy: -410.652 where: short stacking energy: -159.114 Base-Backbone interact. energy: 0.252 local terms energy: -169.474818 where: bonds (distance) C4'-P energy: -27.960 bonds (distance) P-C4' energy: -31.809 flat angles C4'-P-C4' energy: -33.452 flat angles P-C4'-P energy: -25.087 tors. eta vs tors. theta energy: -51.167 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.894 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -565.670929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.670929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.100532 (E_RNA) where: Base-Base interactions energy: -414.172 where: short stacking energy: -161.246 Base-Backbone interact. energy: -0.015 local terms energy: -151.913269 where: bonds (distance) C4'-P energy: -29.138 bonds (distance) P-C4' energy: -25.543 flat angles C4'-P-C4' energy: -28.744 flat angles P-C4'-P energy: -18.730 tors. eta vs tors. theta energy: -49.758 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: 5 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -573.891255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.891255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.470184 (E_RNA) where: Base-Base interactions energy: -422.727 where: short stacking energy: -162.394 Base-Backbone interact. energy: -0.000 local terms energy: -151.743387 where: bonds (distance) C4'-P energy: -18.426 bonds (distance) P-C4' energy: -27.731 flat angles C4'-P-C4' energy: -28.418 flat angles P-C4'-P energy: -26.074 tors. eta vs tors. theta energy: -51.095 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -541.617178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.617178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.305036 (E_RNA) where: Base-Base interactions energy: -392.886 where: short stacking energy: -148.495 Base-Backbone interact. energy: -0.285 local terms energy: -149.643936 where: bonds (distance) C4'-P energy: -25.742 bonds (distance) P-C4' energy: -24.053 flat angles C4'-P-C4' energy: -29.380 flat angles P-C4'-P energy: -21.495 tors. eta vs tors. theta energy: -48.973 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.510 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -543.799627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.799627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.310928 (E_RNA) where: Base-Base interactions energy: -407.446 where: short stacking energy: -161.363 Base-Backbone interact. energy: -0.587 local terms energy: -136.277904 where: bonds (distance) C4'-P energy: -16.600 bonds (distance) P-C4' energy: -16.398 flat angles C4'-P-C4' energy: -32.310 flat angles P-C4'-P energy: -24.285 tors. eta vs tors. theta energy: -46.685 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: 10 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -537.322306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.322306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.723559 (E_RNA) where: Base-Base interactions energy: -401.692 where: short stacking energy: -152.615 Base-Backbone interact. energy: -0.535 local terms energy: -135.496424 where: bonds (distance) C4'-P energy: -23.664 bonds (distance) P-C4' energy: -25.364 flat angles C4'-P-C4' energy: -23.276 flat angles P-C4'-P energy: -19.022 tors. eta vs tors. theta energy: -44.170 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: 10, replica: 3 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -471.545444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.545444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.206906 (E_RNA) where: Base-Base interactions energy: -365.117 where: short stacking energy: -151.393 Base-Backbone interact. energy: -0.711 local terms energy: -131.378212 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -15.378 flat angles C4'-P-C4' energy: -26.412 flat angles P-C4'-P energy: -21.598 tors. eta vs tors. theta energy: -44.775 Dist. restrs. and SS energy: 25.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -590.147160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.147160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.261930 (E_RNA) where: Base-Base interactions energy: -430.337 where: short stacking energy: -160.773 Base-Backbone interact. energy: -0.000 local terms energy: -159.924138 where: bonds (distance) C4'-P energy: -25.256 bonds (distance) P-C4' energy: -27.934 flat angles C4'-P-C4' energy: -31.764 flat angles P-C4'-P energy: -24.513 tors. eta vs tors. theta energy: -50.457 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -597.076902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.076902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.270928 (E_RNA) where: Base-Base interactions energy: -424.142 where: short stacking energy: -165.150 Base-Backbone interact. energy: -0.008 local terms energy: -173.121153 where: bonds (distance) C4'-P energy: -32.291 bonds (distance) P-C4' energy: -34.605 flat angles C4'-P-C4' energy: -28.768 flat angles P-C4'-P energy: -28.548 tors. eta vs tors. theta energy: -48.909 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -578.588659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.588659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.906093 (E_RNA) where: Base-Base interactions energy: -418.656 where: short stacking energy: -157.918 Base-Backbone interact. energy: -0.001 local terms energy: -160.249697 where: bonds (distance) C4'-P energy: -26.117 bonds (distance) P-C4' energy: -26.667 flat angles C4'-P-C4' energy: -34.467 flat angles P-C4'-P energy: -23.694 tors. eta vs tors. theta energy: -49.304 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: 4, replica: 1 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -570.961152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.961152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.627795 (E_RNA) where: Base-Base interactions energy: -422.182 where: short stacking energy: -162.222 Base-Backbone interact. energy: -0.240 local terms energy: -149.206065 where: bonds (distance) C4'-P energy: -23.012 bonds (distance) P-C4' energy: -22.406 flat angles C4'-P-C4' energy: -32.656 flat angles P-C4'-P energy: -23.166 tors. eta vs tors. theta energy: -47.966 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: 5, replica: 6 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -576.341729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.341729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.546291 (E_RNA) where: Base-Base interactions energy: -420.670 where: short stacking energy: -159.506 Base-Backbone interact. energy: 0.087 local terms energy: -155.963556 where: bonds (distance) C4'-P energy: -20.461 bonds (distance) P-C4' energy: -30.186 flat angles C4'-P-C4' energy: -31.680 flat angles P-C4'-P energy: -24.730 tors. eta vs tors. theta energy: -48.906 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: 130 Temperature: 1.150000 Total energy: -567.904024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.904024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.202313 (E_RNA) where: Base-Base interactions energy: -420.172 where: short stacking energy: -159.363 Base-Backbone interact. energy: -0.001 local terms energy: -148.029717 where: bonds (distance) C4'-P energy: -24.869 bonds (distance) P-C4' energy: -23.965 flat angles C4'-P-C4' energy: -27.408 flat angles P-C4'-P energy: -21.656 tors. eta vs tors. theta energy: -50.132 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: 4 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -549.360432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.360432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.830024 (E_RNA) where: Base-Base interactions energy: -411.016 where: short stacking energy: -158.791 Base-Backbone interact. energy: -0.001 local terms energy: -138.812475 where: bonds (distance) C4'-P energy: -19.827 bonds (distance) P-C4' energy: -19.443 flat angles C4'-P-C4' energy: -29.855 flat angles P-C4'-P energy: -22.950 tors. eta vs tors. theta energy: -46.737 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: 9 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -537.880090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.880090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.294502 (E_RNA) where: Base-Base interactions energy: -391.733 where: short stacking energy: -147.011 Base-Backbone interact. energy: -0.001 local terms energy: -148.627083 where: bonds (distance) C4'-P energy: -27.642 bonds (distance) P-C4' energy: -21.826 flat angles C4'-P-C4' energy: -32.263 flat angles P-C4'-P energy: -19.634 tors. eta vs tors. theta energy: -47.262 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.067 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -522.305881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.305881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.658187 (E_RNA) where: Base-Base interactions energy: -390.306 where: short stacking energy: -147.982 Base-Backbone interact. energy: -0.001 local terms energy: -132.350954 where: bonds (distance) C4'-P energy: -22.672 bonds (distance) P-C4' energy: -21.987 flat angles C4'-P-C4' energy: -24.861 flat angles P-C4'-P energy: -16.168 tors. eta vs tors. theta energy: -46.664 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: 10, replica: 3 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -452.351320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.351320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.278757 (E_RNA) where: Base-Base interactions energy: -368.069 where: short stacking energy: -144.891 Base-Backbone interact. energy: -0.124 local terms energy: -117.871215 where: bonds (distance) C4'-P energy: -10.065 bonds (distance) P-C4' energy: -21.407 flat angles C4'-P-C4' energy: -28.089 flat angles P-C4'-P energy: -14.198 tors. eta vs tors. theta energy: -44.113 Dist. restrs. and SS energy: 29.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.785 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -593.929575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.929575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.038136 (E_RNA) where: Base-Base interactions energy: -433.980 where: short stacking energy: -162.086 Base-Backbone interact. energy: -0.001 local terms energy: -160.057940 where: bonds (distance) C4'-P energy: -29.245 bonds (distance) P-C4' energy: -25.279 flat angles C4'-P-C4' energy: -31.662 flat angles P-C4'-P energy: -23.749 tors. eta vs tors. theta energy: -50.123 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -591.463682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.463682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.741940 (E_RNA) where: Base-Base interactions energy: -425.470 where: short stacking energy: -165.568 Base-Backbone interact. energy: -0.001 local terms energy: -166.271121 where: bonds (distance) C4'-P energy: -23.230 bonds (distance) P-C4' energy: -34.063 flat angles C4'-P-C4' energy: -32.392 flat angles P-C4'-P energy: -26.437 tors. eta vs tors. theta energy: -50.150 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -585.076432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.076432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.454664 (E_RNA) where: Base-Base interactions energy: -422.198 where: short stacking energy: -162.801 Base-Backbone interact. energy: -0.007 local terms energy: -163.249223 where: bonds (distance) C4'-P energy: -28.222 bonds (distance) P-C4' energy: -29.111 flat angles C4'-P-C4' energy: -32.800 flat angles P-C4'-P energy: -21.476 tors. eta vs tors. theta energy: -51.641 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: 4, replica: 6 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -568.596218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.596218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.156608 (E_RNA) where: Base-Base interactions energy: -411.860 where: short stacking energy: -159.654 Base-Backbone interact. energy: -0.001 local terms energy: -157.295051 where: bonds (distance) C4'-P energy: -31.112 bonds (distance) P-C4' energy: -26.142 flat angles C4'-P-C4' energy: -30.597 flat angles P-C4'-P energy: -21.712 tors. eta vs tors. theta energy: -47.732 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -573.628373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.628373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.972739 (E_RNA) where: Base-Base interactions energy: -421.456 where: short stacking energy: -162.453 Base-Backbone interact. energy: -0.013 local terms energy: -152.503896 where: bonds (distance) C4'-P energy: -20.753 bonds (distance) P-C4' energy: -27.175 flat angles C4'-P-C4' energy: -30.822 flat angles P-C4'-P energy: -23.362 tors. eta vs tors. theta energy: -50.391 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -562.662481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.662481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.051299 (E_RNA) where: Base-Base interactions energy: -412.794 where: short stacking energy: -161.679 Base-Backbone interact. energy: -0.240 local terms energy: -150.017441 where: bonds (distance) C4'-P energy: -25.527 bonds (distance) P-C4' energy: -22.294 flat angles C4'-P-C4' energy: -33.060 flat angles P-C4'-P energy: -21.602 tors. eta vs tors. theta energy: -47.535 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: 131 Temperature: 1.200000 Total energy: -551.369239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.369239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.797004 (E_RNA) where: Base-Base interactions energy: -402.478 where: short stacking energy: -152.322 Base-Backbone interact. energy: -0.001 local terms energy: -149.317972 where: bonds (distance) C4'-P energy: -23.054 bonds (distance) P-C4' energy: -23.498 flat angles C4'-P-C4' energy: -26.956 flat angles P-C4'-P energy: -25.935 tors. eta vs tors. theta energy: -49.876 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: 9 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -532.859829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.859829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.605478 (E_RNA) where: Base-Base interactions energy: -395.491 where: short stacking energy: -147.961 Base-Backbone interact. energy: 0.118 local terms energy: -138.232403 where: bonds (distance) C4'-P energy: -27.171 bonds (distance) P-C4' energy: -20.853 flat angles C4'-P-C4' energy: -23.227 flat angles P-C4'-P energy: -20.073 tors. eta vs tors. theta energy: -46.907 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -542.343338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.343338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.891715 (E_RNA) where: Base-Base interactions energy: -405.934 where: short stacking energy: -156.159 Base-Backbone interact. energy: -0.001 local terms energy: -137.347298 where: bonds (distance) C4'-P energy: -21.456 bonds (distance) P-C4' energy: -19.451 flat angles C4'-P-C4' energy: -27.260 flat angles P-C4'-P energy: -21.628 tors. eta vs tors. theta energy: -47.553 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.390 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -437.964440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.964440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.326416 (E_RNA) where: Base-Base interactions energy: -336.064 where: short stacking energy: -141.136 Base-Backbone interact. energy: -0.008 local terms energy: -125.254422 where: bonds (distance) C4'-P energy: -16.909 bonds (distance) P-C4' energy: -17.278 flat angles C4'-P-C4' energy: -26.752 flat angles P-C4'-P energy: -21.749 tors. eta vs tors. theta energy: -42.566 Dist. restrs. and SS energy: 23.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -588.650740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.650740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.134974 (E_RNA) where: Base-Base interactions energy: -419.312 where: short stacking energy: -158.013 Base-Backbone interact. energy: -0.047 local terms energy: -169.776110 where: bonds (distance) C4'-P energy: -31.430 bonds (distance) P-C4' energy: -28.318 flat angles C4'-P-C4' energy: -34.293 flat angles P-C4'-P energy: -26.194 tors. eta vs tors. theta energy: -49.541 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: 2, replica: 7 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -588.845848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.845848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.120482 (E_RNA) where: Base-Base interactions energy: -426.776 where: short stacking energy: -162.164 Base-Backbone interact. energy: -0.122 local terms energy: -162.222301 where: bonds (distance) C4'-P energy: -25.771 bonds (distance) P-C4' energy: -29.320 flat angles C4'-P-C4' energy: -30.619 flat angles P-C4'-P energy: -26.004 tors. eta vs tors. theta energy: -50.508 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: 2 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -581.755392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.755392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.962878 (E_RNA) where: Base-Base interactions energy: -431.354 where: short stacking energy: -166.154 Base-Backbone interact. energy: -0.001 local terms energy: -151.037318 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -20.056 flat angles C4'-P-C4' energy: -34.097 flat angles P-C4'-P energy: -23.903 tors. eta vs tors. theta energy: -48.568 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.429 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -564.676248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.676248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.913747 (E_RNA) where: Base-Base interactions energy: -414.920 where: short stacking energy: -160.879 Base-Backbone interact. energy: -0.249 local terms energy: -149.744597 where: bonds (distance) C4'-P energy: -27.664 bonds (distance) P-C4' energy: -24.725 flat angles C4'-P-C4' energy: -27.104 flat angles P-C4'-P energy: -20.677 tors. eta vs tors. theta energy: -49.574 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: 132 Temperature: 1.100000 Total energy: -569.623475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.623475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.991386 (E_RNA) where: Base-Base interactions energy: -415.443 where: short stacking energy: -165.957 Base-Backbone interact. energy: -0.018 local terms energy: -154.530803 where: bonds (distance) C4'-P energy: -27.597 bonds (distance) P-C4' energy: -32.242 flat angles C4'-P-C4' energy: -31.261 flat angles P-C4'-P energy: -13.906 tors. eta vs tors. theta energy: -49.524 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -562.669403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.669403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.172925 (E_RNA) where: Base-Base interactions energy: -410.963 where: short stacking energy: -159.885 Base-Backbone interact. energy: -0.002 local terms energy: -152.376254 where: bonds (distance) C4'-P energy: -22.848 bonds (distance) P-C4' energy: -25.429 flat angles C4'-P-C4' energy: -34.146 flat angles P-C4'-P energy: -19.057 tors. eta vs tors. theta energy: -50.896 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.168 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -552.798754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.798754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.861571 (E_RNA) where: Base-Base interactions energy: -410.729 where: short stacking energy: -159.735 Base-Backbone interact. energy: -0.009 local terms energy: -142.123349 where: bonds (distance) C4'-P energy: -15.333 bonds (distance) P-C4' energy: -27.708 flat angles C4'-P-C4' energy: -28.779 flat angles P-C4'-P energy: -19.574 tors. eta vs tors. theta energy: -50.730 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -531.387596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.387596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.538339 (E_RNA) where: Base-Base interactions energy: -406.174 where: short stacking energy: -154.576 Base-Backbone interact. energy: -0.042 local terms energy: -128.985528 where: bonds (distance) C4'-P energy: -13.191 bonds (distance) P-C4' energy: -25.795 flat angles C4'-P-C4' energy: -23.800 flat angles P-C4'-P energy: -21.233 tors. eta vs tors. theta energy: -44.966 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.663 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -547.249670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.249670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.432296 (E_RNA) where: Base-Base interactions energy: -398.605 where: short stacking energy: -153.645 Base-Backbone interact. energy: -0.000 local terms energy: -148.826773 where: bonds (distance) C4'-P energy: -24.039 bonds (distance) P-C4' energy: -24.705 flat angles C4'-P-C4' energy: -31.987 flat angles P-C4'-P energy: -18.102 tors. eta vs tors. theta energy: -49.995 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -436.019800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.019800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.576051 (E_RNA) where: Base-Base interactions energy: -339.409 where: short stacking energy: -136.358 Base-Backbone interact. energy: -0.166 local terms energy: -123.001115 where: bonds (distance) C4'-P energy: -13.530 bonds (distance) P-C4' energy: -28.752 flat angles C4'-P-C4' energy: -19.559 flat angles P-C4'-P energy: -19.276 tors. eta vs tors. theta energy: -41.884 Dist. restrs. and SS energy: 26.556 (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: 8 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -595.562924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.562924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.819633 (E_RNA) where: Base-Base interactions energy: -435.004 where: short stacking energy: -165.970 Base-Backbone interact. energy: -0.000 local terms energy: -160.815571 where: bonds (distance) C4'-P energy: -27.890 bonds (distance) P-C4' energy: -26.782 flat angles C4'-P-C4' energy: -30.116 flat angles P-C4'-P energy: -26.121 tors. eta vs tors. theta energy: -49.907 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: 2 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -591.395532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.395532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.603385 (E_RNA) where: Base-Base interactions energy: -436.548 where: short stacking energy: -165.788 Base-Backbone interact. energy: -0.002 local terms energy: -155.053933 where: bonds (distance) C4'-P energy: -23.328 bonds (distance) P-C4' energy: -27.101 flat angles C4'-P-C4' energy: -31.539 flat angles P-C4'-P energy: -22.461 tors. eta vs tors. theta energy: -50.625 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: 7 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -580.054401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.054401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.710901 (E_RNA) where: Base-Base interactions energy: -417.062 where: short stacking energy: -163.291 Base-Backbone interact. energy: -0.156 local terms energy: -163.492222 where: bonds (distance) C4'-P energy: -26.174 bonds (distance) P-C4' energy: -30.790 flat angles C4'-P-C4' energy: -31.171 flat angles P-C4'-P energy: -25.527 tors. eta vs tors. theta energy: -49.829 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -566.106105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.106105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.389554 (E_RNA) where: Base-Base interactions energy: -416.720 where: short stacking energy: -152.524 Base-Backbone interact. energy: -0.007 local terms energy: -149.662380 where: bonds (distance) C4'-P energy: -24.624 bonds (distance) P-C4' energy: -26.585 flat angles C4'-P-C4' energy: -27.126 flat angles P-C4'-P energy: -24.237 tors. eta vs tors. theta energy: -47.091 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: 133 Temperature: 1.100000 Total energy: -562.593574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.593574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.855212 (E_RNA) where: Base-Base interactions energy: -418.057 where: short stacking energy: -160.496 Base-Backbone interact. energy: -0.009 local terms energy: -144.788970 where: bonds (distance) C4'-P energy: -26.005 bonds (distance) P-C4' energy: -25.479 flat angles C4'-P-C4' energy: -28.165 flat angles P-C4'-P energy: -15.543 tors. eta vs tors. theta energy: -49.597 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: 1 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -564.162531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.162531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.363746 (E_RNA) where: Base-Base interactions energy: -417.820 where: short stacking energy: -155.023 Base-Backbone interact. energy: -0.004 local terms energy: -146.539847 where: bonds (distance) C4'-P energy: -20.911 bonds (distance) P-C4' energy: -29.243 flat angles C4'-P-C4' energy: -30.559 flat angles P-C4'-P energy: -16.317 tors. eta vs tors. theta energy: -49.511 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -547.364038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.364038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.532328 (E_RNA) where: Base-Base interactions energy: -408.565 where: short stacking energy: -155.238 Base-Backbone interact. energy: -0.578 local terms energy: -138.389199 where: bonds (distance) C4'-P energy: -22.923 bonds (distance) P-C4' energy: -21.643 flat angles C4'-P-C4' energy: -26.563 flat angles P-C4'-P energy: -17.875 tors. eta vs tors. theta energy: -49.385 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -543.172776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.172776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.815458 (E_RNA) where: Base-Base interactions energy: -409.176 where: short stacking energy: -164.400 Base-Backbone interact. energy: -0.001 local terms energy: -134.638592 where: bonds (distance) C4'-P energy: -19.511 bonds (distance) P-C4' energy: -18.002 flat angles C4'-P-C4' energy: -29.932 flat angles P-C4'-P energy: -19.695 tors. eta vs tors. theta energy: -47.499 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -525.627241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.627241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.551052 (E_RNA) where: Base-Base interactions energy: -391.637 where: short stacking energy: -141.974 Base-Backbone interact. energy: -0.006 local terms energy: -139.325850 where: bonds (distance) C4'-P energy: -23.572 bonds (distance) P-C4' energy: -24.003 flat angles C4'-P-C4' energy: -24.292 flat angles P-C4'-P energy: -22.028 tors. eta vs tors. theta energy: -45.431 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.417 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -432.653418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.653418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.816980 (E_RNA) where: Base-Base interactions energy: -327.663 where: short stacking energy: -135.214 Base-Backbone interact. energy: 0.180 local terms energy: -133.571312 where: bonds (distance) C4'-P energy: -20.892 bonds (distance) P-C4' energy: -27.092 flat angles C4'-P-C4' energy: -25.241 flat angles P-C4'-P energy: -17.438 tors. eta vs tors. theta energy: -42.909 Dist. restrs. and SS energy: 28.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.237 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -593.513907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.513907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.852653 (E_RNA) where: Base-Base interactions energy: -432.465 where: short stacking energy: -168.562 Base-Backbone interact. energy: -0.001 local terms energy: -161.387415 where: bonds (distance) C4'-P energy: -30.168 bonds (distance) P-C4' energy: -27.505 flat angles C4'-P-C4' energy: -31.442 flat angles P-C4'-P energy: -24.623 tors. eta vs tors. theta energy: -47.650 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -590.637500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.637500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.738022 (E_RNA) where: Base-Base interactions energy: -426.155 where: short stacking energy: -169.186 Base-Backbone interact. energy: -0.002 local terms energy: -164.581428 where: bonds (distance) C4'-P energy: -28.933 bonds (distance) P-C4' energy: -29.442 flat angles C4'-P-C4' energy: -30.413 flat angles P-C4'-P energy: -24.408 tors. eta vs tors. theta energy: -51.385 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: 7 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -587.231310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.231310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.419973 (E_RNA) where: Base-Base interactions energy: -419.956 where: short stacking energy: -160.897 Base-Backbone interact. energy: -0.175 local terms energy: -167.288546 where: bonds (distance) C4'-P energy: -26.330 bonds (distance) P-C4' energy: -27.556 flat angles C4'-P-C4' energy: -34.505 flat angles P-C4'-P energy: -26.379 tors. eta vs tors. theta energy: -52.519 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: 6 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -576.652309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.652309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.775979 (E_RNA) where: Base-Base interactions energy: -425.588 where: short stacking energy: -160.018 Base-Backbone interact. energy: -0.004 local terms energy: -151.184583 where: bonds (distance) C4'-P energy: -21.344 bonds (distance) P-C4' energy: -29.295 flat angles C4'-P-C4' energy: -30.513 flat angles P-C4'-P energy: -20.671 tors. eta vs tors. theta energy: -49.361 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -557.388984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.388984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.474723 (E_RNA) where: Base-Base interactions energy: -408.582 where: short stacking energy: -150.253 Base-Backbone interact. energy: -0.001 local terms energy: -148.891782 where: bonds (distance) C4'-P energy: -24.009 bonds (distance) P-C4' energy: -24.611 flat angles C4'-P-C4' energy: -30.890 flat angles P-C4'-P energy: -20.478 tors. eta vs tors. theta energy: -48.905 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: 4 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -564.961572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.961572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.453975 (E_RNA) where: Base-Base interactions energy: -415.108 where: short stacking energy: -157.248 Base-Backbone interact. energy: -0.001 local terms energy: -150.345541 where: bonds (distance) C4'-P energy: -28.430 bonds (distance) P-C4' energy: -21.332 flat angles C4'-P-C4' energy: -29.422 flat angles P-C4'-P energy: -22.626 tors. eta vs tors. theta energy: -48.535 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -562.842818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.842818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.376188 (E_RNA) where: Base-Base interactions energy: -407.325 where: short stacking energy: -154.096 Base-Backbone interact. energy: -0.003 local terms energy: -156.048400 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -31.416 flat angles C4'-P-C4' energy: -27.401 flat angles P-C4'-P energy: -22.988 tors. eta vs tors. theta energy: -51.390 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: 8, replica: 10 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -543.973512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.973512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.344992 (E_RNA) where: Base-Base interactions energy: -406.020 where: short stacking energy: -156.459 Base-Backbone interact. energy: -0.001 local terms energy: -138.323333 where: bonds (distance) C4'-P energy: -25.059 bonds (distance) P-C4' energy: -18.327 flat angles C4'-P-C4' energy: -28.708 flat angles P-C4'-P energy: -15.950 tors. eta vs tors. theta energy: -50.280 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: 9 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -523.488178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.488178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.875000 (E_RNA) where: Base-Base interactions energy: -389.983 where: short stacking energy: -147.455 Base-Backbone interact. energy: -0.215 local terms energy: -136.171451 where: bonds (distance) C4'-P energy: -22.951 bonds (distance) P-C4' energy: -24.009 flat angles C4'-P-C4' energy: -26.811 flat angles P-C4'-P energy: -19.174 tors. eta vs tors. theta energy: -43.227 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.494 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -444.606670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.606670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.353280 (E_RNA) where: Base-Base interactions energy: -346.230 where: short stacking energy: -131.090 Base-Backbone interact. energy: -0.127 local terms energy: -127.566261 where: bonds (distance) C4'-P energy: -17.850 bonds (distance) P-C4' energy: -23.800 flat angles C4'-P-C4' energy: -26.300 flat angles P-C4'-P energy: -18.418 tors. eta vs tors. theta energy: -41.197 Dist. restrs. and SS energy: 28.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.570 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -594.436454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.436454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.489961 (E_RNA) where: Base-Base interactions energy: -433.191 where: short stacking energy: -165.756 Base-Backbone interact. energy: -0.008 local terms energy: -161.290318 where: bonds (distance) C4'-P energy: -25.470 bonds (distance) P-C4' energy: -27.339 flat angles C4'-P-C4' energy: -33.346 flat angles P-C4'-P energy: -25.624 tors. eta vs tors. theta energy: -49.511 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -594.930627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.930627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.244800 (E_RNA) where: Base-Base interactions energy: -430.469 where: short stacking energy: -167.251 Base-Backbone interact. energy: -0.004 local terms energy: -164.771636 where: bonds (distance) C4'-P energy: -25.792 bonds (distance) P-C4' energy: -28.502 flat angles C4'-P-C4' energy: -33.281 flat angles P-C4'-P energy: -25.846 tors. eta vs tors. theta energy: -51.351 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -593.514298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.514298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.822903 (E_RNA) where: Base-Base interactions energy: -428.227 where: short stacking energy: -169.087 Base-Backbone interact. energy: -0.245 local terms energy: -165.350559 where: bonds (distance) C4'-P energy: -27.837 bonds (distance) P-C4' energy: -30.134 flat angles C4'-P-C4' energy: -32.787 flat angles P-C4'-P energy: -24.634 tors. eta vs tors. theta energy: -49.960 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -563.521438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.521438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.877262 (E_RNA) where: Base-Base interactions energy: -412.871 where: short stacking energy: -151.833 Base-Backbone interact. energy: 0.327 local terms energy: -151.333230 where: bonds (distance) C4'-P energy: -27.829 bonds (distance) P-C4' energy: -27.889 flat angles C4'-P-C4' energy: -28.031 flat angles P-C4'-P energy: -22.633 tors. eta vs tors. theta energy: -44.951 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -563.941468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.941468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.386599 (E_RNA) where: Base-Base interactions energy: -415.899 where: short stacking energy: -157.285 Base-Backbone interact. energy: -0.004 local terms energy: -148.483730 where: bonds (distance) C4'-P energy: -25.265 bonds (distance) P-C4' energy: -21.905 flat angles C4'-P-C4' energy: -32.440 flat angles P-C4'-P energy: -21.705 tors. eta vs tors. theta energy: -47.169 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: 5 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -566.251506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.251506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.656521 (E_RNA) where: Base-Base interactions energy: -419.554 where: short stacking energy: -161.827 Base-Backbone interact. energy: -0.001 local terms energy: -147.101648 where: bonds (distance) C4'-P energy: -20.853 bonds (distance) P-C4' energy: -22.048 flat angles C4'-P-C4' energy: -34.089 flat angles P-C4'-P energy: -23.504 tors. eta vs tors. theta energy: -46.606 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -548.222469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.222469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.682461 (E_RNA) where: Base-Base interactions energy: -409.588 where: short stacking energy: -154.502 Base-Backbone interact. energy: -0.001 local terms energy: -139.093624 where: bonds (distance) C4'-P energy: -18.500 bonds (distance) P-C4' energy: -21.448 flat angles C4'-P-C4' energy: -29.239 flat angles P-C4'-P energy: -20.193 tors. eta vs tors. theta energy: -49.713 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: 8, replica: 9 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -533.888812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.888812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.475252 (E_RNA) where: Base-Base interactions energy: -395.656 where: short stacking energy: -151.111 Base-Backbone interact. energy: -0.002 local terms energy: -141.111476 where: bonds (distance) C4'-P energy: -19.619 bonds (distance) P-C4' energy: -27.940 flat angles C4'-P-C4' energy: -25.443 flat angles P-C4'-P energy: -20.881 tors. eta vs tors. theta energy: -47.228 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.295 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -549.374763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.374763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.050843 (E_RNA) where: Base-Base interactions energy: -402.593 where: short stacking energy: -153.617 Base-Backbone interact. energy: -0.042 local terms energy: -147.415901 where: bonds (distance) C4'-P energy: -19.607 bonds (distance) P-C4' energy: -28.614 flat angles C4'-P-C4' energy: -30.473 flat angles P-C4'-P energy: -18.203 tors. eta vs tors. theta energy: -50.519 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: 10, replica: 3 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -471.492817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.492817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.655126 (E_RNA) where: Base-Base interactions energy: -361.978 where: short stacking energy: -141.219 Base-Backbone interact. energy: -0.085 local terms energy: -136.592800 where: bonds (distance) C4'-P energy: -24.911 bonds (distance) P-C4' energy: -20.728 flat angles C4'-P-C4' energy: -26.195 flat angles P-C4'-P energy: -19.901 tors. eta vs tors. theta energy: -44.859 Dist. restrs. and SS energy: 27.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -599.796661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.796661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.869939 (E_RNA) where: Base-Base interactions energy: -433.213 where: short stacking energy: -168.832 Base-Backbone interact. energy: -0.001 local terms energy: -166.655895 where: bonds (distance) C4'-P energy: -28.190 bonds (distance) P-C4' energy: -29.842 flat angles C4'-P-C4' energy: -32.757 flat angles P-C4'-P energy: -24.183 tors. eta vs tors. theta energy: -51.683 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: 2 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -592.028653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.028653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.165889 (E_RNA) where: Base-Base interactions energy: -427.259 where: short stacking energy: -164.354 Base-Backbone interact. energy: -0.001 local terms energy: -164.905849 where: bonds (distance) C4'-P energy: -28.438 bonds (distance) P-C4' energy: -28.848 flat angles C4'-P-C4' energy: -34.386 flat angles P-C4'-P energy: -24.379 tors. eta vs tors. theta energy: -48.854 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: 136 Temperature: 1.000000 Total energy: -581.424992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.424992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.455492 (E_RNA) where: Base-Base interactions energy: -433.096 where: short stacking energy: -165.396 Base-Backbone interact. energy: -0.000 local terms energy: -148.359036 where: bonds (distance) C4'-P energy: -22.241 bonds (distance) P-C4' energy: -24.078 flat angles C4'-P-C4' energy: -30.526 flat angles P-C4'-P energy: -23.902 tors. eta vs tors. theta energy: -47.612 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -583.111702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.111702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.416043 (E_RNA) where: Base-Base interactions energy: -429.875 where: short stacking energy: -163.749 Base-Backbone interact. energy: -0.004 local terms energy: -153.536755 where: bonds (distance) C4'-P energy: -27.096 bonds (distance) P-C4' energy: -26.052 flat angles C4'-P-C4' energy: -31.844 flat angles P-C4'-P energy: -18.433 tors. eta vs tors. theta energy: -50.110 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -583.413647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.413647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.574472 (E_RNA) where: Base-Base interactions energy: -433.033 where: short stacking energy: -163.476 Base-Backbone interact. energy: -0.156 local terms energy: -150.385322 where: bonds (distance) C4'-P energy: -20.803 bonds (distance) P-C4' energy: -23.708 flat angles C4'-P-C4' energy: -33.439 flat angles P-C4'-P energy: -22.888 tors. eta vs tors. theta energy: -49.546 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: 6, replica: 6 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -553.935409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.935409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.722430 (E_RNA) where: Base-Base interactions energy: -408.312 where: short stacking energy: -158.610 Base-Backbone interact. energy: -0.005 local terms energy: -146.406369 where: bonds (distance) C4'-P energy: -20.338 bonds (distance) P-C4' energy: -19.553 flat angles C4'-P-C4' energy: -31.470 flat angles P-C4'-P energy: -25.388 tors. eta vs tors. theta energy: -49.657 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -550.357219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.357219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.691678 (E_RNA) where: Base-Base interactions energy: -407.124 where: short stacking energy: -156.728 Base-Backbone interact. energy: -0.020 local terms energy: -143.547331 where: bonds (distance) C4'-P energy: -19.268 bonds (distance) P-C4' energy: -25.284 flat angles C4'-P-C4' energy: -28.630 flat angles P-C4'-P energy: -23.668 tors. eta vs tors. theta energy: -46.697 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: 9 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -541.818559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.818559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.317967 (E_RNA) where: Base-Base interactions energy: -396.484 where: short stacking energy: -153.897 Base-Backbone interact. energy: -0.006 local terms energy: -145.951463 where: bonds (distance) C4'-P energy: -26.312 bonds (distance) P-C4' energy: -26.644 flat angles C4'-P-C4' energy: -30.360 flat angles P-C4'-P energy: -16.529 tors. eta vs tors. theta energy: -46.107 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -551.513967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.513967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.875074 (E_RNA) where: Base-Base interactions energy: -414.856 where: short stacking energy: -157.714 Base-Backbone interact. energy: -0.001 local terms energy: -137.017352 where: bonds (distance) C4'-P energy: -17.207 bonds (distance) P-C4' energy: -20.810 flat angles C4'-P-C4' energy: -30.378 flat angles P-C4'-P energy: -19.156 tors. eta vs tors. theta energy: -49.466 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -466.841862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.841862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.538100 (E_RNA) where: Base-Base interactions energy: -358.751 where: short stacking energy: -144.752 Base-Backbone interact. energy: -0.370 local terms energy: -132.417281 where: bonds (distance) C4'-P energy: -20.708 bonds (distance) P-C4' energy: -20.760 flat angles C4'-P-C4' energy: -29.963 flat angles P-C4'-P energy: -14.186 tors. eta vs tors. theta energy: -46.801 Dist. restrs. and SS energy: 24.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -594.333260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.333260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.666615 (E_RNA) where: Base-Base interactions energy: -427.787 where: short stacking energy: -166.786 Base-Backbone interact. energy: -0.009 local terms energy: -166.870411 where: bonds (distance) C4'-P energy: -27.433 bonds (distance) P-C4' energy: -28.968 flat angles C4'-P-C4' energy: -36.861 flat angles P-C4'-P energy: -22.434 tors. eta vs tors. theta energy: -51.174 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: 2 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -597.564584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.564584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.711271 (E_RNA) where: Base-Base interactions energy: -435.720 where: short stacking energy: -165.595 Base-Backbone interact. energy: -0.001 local terms energy: -161.991010 where: bonds (distance) C4'-P energy: -27.122 bonds (distance) P-C4' energy: -28.630 flat angles C4'-P-C4' energy: -30.381 flat angles P-C4'-P energy: -25.885 tors. eta vs tors. theta energy: -49.973 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -584.977479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.977479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.584035 (E_RNA) where: Base-Base interactions energy: -420.301 where: short stacking energy: -164.216 Base-Backbone interact. energy: -0.003 local terms energy: -165.279764 where: bonds (distance) C4'-P energy: -27.985 bonds (distance) P-C4' energy: -28.471 flat angles C4'-P-C4' energy: -32.312 flat angles P-C4'-P energy: -23.430 tors. eta vs tors. theta energy: -53.081 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -578.156478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.156478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.345700 (E_RNA) where: Base-Base interactions energy: -420.364 where: short stacking energy: -156.671 Base-Backbone interact. energy: -0.006 local terms energy: -157.976259 where: bonds (distance) C4'-P energy: -22.514 bonds (distance) P-C4' energy: -28.088 flat angles C4'-P-C4' energy: -33.710 flat angles P-C4'-P energy: -23.205 tors. eta vs tors. theta energy: -50.459 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -571.279596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.279596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.668191 (E_RNA) where: Base-Base interactions energy: -418.816 where: short stacking energy: -158.122 Base-Backbone interact. energy: -0.199 local terms energy: -152.652741 where: bonds (distance) C4'-P energy: -24.919 bonds (distance) P-C4' energy: -25.748 flat angles C4'-P-C4' energy: -29.394 flat angles P-C4'-P energy: -22.789 tors. eta vs tors. theta energy: -49.803 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: 6 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -558.962463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.962463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.853979 (E_RNA) where: Base-Base interactions energy: -415.018 where: short stacking energy: -160.373 Base-Backbone interact. energy: -0.035 local terms energy: -144.801152 where: bonds (distance) C4'-P energy: -23.716 bonds (distance) P-C4' energy: -22.945 flat angles C4'-P-C4' energy: -31.302 flat angles P-C4'-P energy: -22.133 tors. eta vs tors. theta energy: -44.705 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -555.330872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.330872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.032435 (E_RNA) where: Base-Base interactions energy: -405.883 where: short stacking energy: -157.388 Base-Backbone interact. energy: -0.218 local terms energy: -149.931128 where: bonds (distance) C4'-P energy: -23.077 bonds (distance) P-C4' energy: -30.831 flat angles C4'-P-C4' energy: -26.654 flat angles P-C4'-P energy: -20.674 tors. eta vs tors. theta energy: -48.696 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: 8, replica: 10 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -560.431970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.431970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.755592 (E_RNA) where: Base-Base interactions energy: -412.061 where: short stacking energy: -155.521 Base-Backbone interact. energy: -0.002 local terms energy: -148.692694 where: bonds (distance) C4'-P energy: -14.854 bonds (distance) P-C4' energy: -28.223 flat angles C4'-P-C4' energy: -28.469 flat angles P-C4'-P energy: -28.394 tors. eta vs tors. theta energy: -48.752 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: 9, replica: 9 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -540.952022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.952022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.346733 (E_RNA) where: Base-Base interactions energy: -400.859 where: short stacking energy: -152.386 Base-Backbone interact. energy: -0.001 local terms energy: -140.485893 where: bonds (distance) C4'-P energy: -23.943 bonds (distance) P-C4' energy: -17.679 flat angles C4'-P-C4' energy: -32.103 flat angles P-C4'-P energy: -18.507 tors. eta vs tors. theta energy: -48.254 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -478.796659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.796659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.821177 (E_RNA) where: Base-Base interactions energy: -364.994 where: short stacking energy: -141.262 Base-Backbone interact. energy: -0.013 local terms energy: -140.814608 where: bonds (distance) C4'-P energy: -16.550 bonds (distance) P-C4' energy: -26.038 flat angles C4'-P-C4' energy: -33.787 flat angles P-C4'-P energy: -21.976 tors. eta vs tors. theta energy: -42.463 Dist. restrs. and SS energy: 27.025 (S_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: 138 Temperature: 0.900000 Total energy: -595.676993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.676993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.870295 (E_RNA) where: Base-Base interactions energy: -434.998 where: short stacking energy: -166.471 Base-Backbone interact. energy: -0.007 local terms energy: -160.865315 where: bonds (distance) C4'-P energy: -20.569 bonds (distance) P-C4' energy: -28.976 flat angles C4'-P-C4' energy: -35.397 flat angles P-C4'-P energy: -27.018 tors. eta vs tors. theta energy: -48.904 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -586.959573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.959573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.995758 (E_RNA) where: Base-Base interactions energy: -422.714 where: short stacking energy: -157.768 Base-Backbone interact. energy: -0.002 local terms energy: -164.280670 where: bonds (distance) C4'-P energy: -28.347 bonds (distance) P-C4' energy: -31.061 flat angles C4'-P-C4' energy: -33.677 flat angles P-C4'-P energy: -21.954 tors. eta vs tors. theta energy: -49.241 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -580.604707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.604707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.924245 (E_RNA) where: Base-Base interactions energy: -418.674 where: short stacking energy: -157.325 Base-Backbone interact. energy: -0.004 local terms energy: -162.246047 where: bonds (distance) C4'-P energy: -24.598 bonds (distance) P-C4' energy: -34.075 flat angles C4'-P-C4' energy: -30.108 flat angles P-C4'-P energy: -24.929 tors. eta vs tors. theta energy: -48.536 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -578.540963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.540963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.750766 (E_RNA) where: Base-Base interactions energy: -417.847 where: short stacking energy: -160.939 Base-Backbone interact. energy: -0.000 local terms energy: -160.903238 where: bonds (distance) C4'-P energy: -19.334 bonds (distance) P-C4' energy: -27.411 flat angles C4'-P-C4' energy: -37.121 flat angles P-C4'-P energy: -26.136 tors. eta vs tors. theta energy: -50.901 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -563.303109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.303109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.349430 (E_RNA) where: Base-Base interactions energy: -407.047 where: short stacking energy: -158.119 Base-Backbone interact. energy: -0.034 local terms energy: -157.268900 where: bonds (distance) C4'-P energy: -24.527 bonds (distance) P-C4' energy: -31.244 flat angles C4'-P-C4' energy: -33.784 flat angles P-C4'-P energy: -18.950 tors. eta vs tors. theta energy: -48.764 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -565.621304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.621304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.914133 (E_RNA) where: Base-Base interactions energy: -414.301 where: short stacking energy: -158.045 Base-Backbone interact. energy: -0.016 local terms energy: -151.597026 where: bonds (distance) C4'-P energy: -23.341 bonds (distance) P-C4' energy: -28.535 flat angles C4'-P-C4' energy: -28.847 flat angles P-C4'-P energy: -20.828 tors. eta vs tors. theta energy: -50.047 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: 7, replica: 10 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -549.412947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.412947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.298754 (E_RNA) where: Base-Base interactions energy: -404.609 where: short stacking energy: -155.334 Base-Backbone interact. energy: -0.291 local terms energy: -145.399230 where: bonds (distance) C4'-P energy: -24.189 bonds (distance) P-C4' energy: -20.275 flat angles C4'-P-C4' energy: -28.034 flat angles P-C4'-P energy: -24.096 tors. eta vs tors. theta energy: -48.806 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -545.999828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.999828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.333759 (E_RNA) where: Base-Base interactions energy: -408.355 where: short stacking energy: -155.585 Base-Backbone interact. energy: -0.001 local terms energy: -137.977200 where: bonds (distance) C4'-P energy: -13.513 bonds (distance) P-C4' energy: -25.528 flat angles C4'-P-C4' energy: -32.426 flat angles P-C4'-P energy: -17.624 tors. eta vs tors. theta energy: -48.886 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: 9 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -518.308957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.308957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.067035 (E_RNA) where: Base-Base interactions energy: -395.445 where: short stacking energy: -147.570 Base-Backbone interact. energy: -0.594 local terms energy: -123.093373 where: bonds (distance) C4'-P energy: -17.539 bonds (distance) P-C4' energy: -18.720 flat angles C4'-P-C4' energy: -29.605 flat angles P-C4'-P energy: -12.532 tors. eta vs tors. theta energy: -44.698 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -466.072681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.072681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.035253 (E_RNA) where: Base-Base interactions energy: -360.536 where: short stacking energy: -142.257 Base-Backbone interact. energy: -0.401 local terms energy: -136.098219 where: bonds (distance) C4'-P energy: -22.674 bonds (distance) P-C4' energy: -24.057 flat angles C4'-P-C4' energy: -31.693 flat angles P-C4'-P energy: -10.489 tors. eta vs tors. theta energy: -47.186 Dist. restrs. and SS energy: 30.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -596.776050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.776050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.190037 (E_RNA) where: Base-Base interactions energy: -429.485 where: short stacking energy: -161.657 Base-Backbone interact. energy: -0.591 local terms energy: -167.113740 where: bonds (distance) C4'-P energy: -30.083 bonds (distance) P-C4' energy: -28.281 flat angles C4'-P-C4' energy: -32.193 flat angles P-C4'-P energy: -27.018 tors. eta vs tors. theta energy: -49.539 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -590.250668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.250668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.546481 (E_RNA) where: Base-Base interactions energy: -425.204 where: short stacking energy: -168.693 Base-Backbone interact. energy: -0.000 local terms energy: -165.342525 where: bonds (distance) C4'-P energy: -32.134 bonds (distance) P-C4' energy: -26.669 flat angles C4'-P-C4' energy: -28.956 flat angles P-C4'-P energy: -26.284 tors. eta vs tors. theta energy: -51.300 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: 5 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -589.980301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.980301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.430674 (E_RNA) where: Base-Base interactions energy: -427.922 where: short stacking energy: -163.206 Base-Backbone interact. energy: -0.003 local terms energy: -162.505395 where: bonds (distance) C4'-P energy: -26.499 bonds (distance) P-C4' energy: -23.263 flat angles C4'-P-C4' energy: -34.246 flat angles P-C4'-P energy: -27.948 tors. eta vs tors. theta energy: -50.549 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -566.849489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.849489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.159688 (E_RNA) where: Base-Base interactions energy: -407.027 where: short stacking energy: -160.307 Base-Backbone interact. energy: -0.136 local terms energy: -159.996568 where: bonds (distance) C4'-P energy: -27.698 bonds (distance) P-C4' energy: -32.154 flat angles C4'-P-C4' energy: -31.733 flat angles P-C4'-P energy: -19.666 tors. eta vs tors. theta energy: -48.746 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -577.761612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.761612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.918265 (E_RNA) where: Base-Base interactions energy: -423.766 where: short stacking energy: -163.145 Base-Backbone interact. energy: -0.157 local terms energy: -153.995742 where: bonds (distance) C4'-P energy: -29.027 bonds (distance) P-C4' energy: -19.457 flat angles C4'-P-C4' energy: -32.755 flat angles P-C4'-P energy: -24.111 tors. eta vs tors. theta energy: -48.646 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -557.680847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.680847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.287465 (E_RNA) where: Base-Base interactions energy: -413.728 where: short stacking energy: -162.885 Base-Backbone interact. energy: -0.001 local terms energy: -144.558549 where: bonds (distance) C4'-P energy: -27.729 bonds (distance) P-C4' energy: -23.683 flat angles C4'-P-C4' energy: -26.710 flat angles P-C4'-P energy: -22.531 tors. eta vs tors. theta energy: -43.906 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: 1 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -547.473094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.473094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.948258 (E_RNA) where: Base-Base interactions energy: -405.594 where: short stacking energy: -152.620 Base-Backbone interact. energy: -0.003 local terms energy: -142.350967 where: bonds (distance) C4'-P energy: -25.596 bonds (distance) P-C4' energy: -19.097 flat angles C4'-P-C4' energy: -27.855 flat angles P-C4'-P energy: -21.467 tors. eta vs tors. theta energy: -48.335 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: 9 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -538.614479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.614479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.897074 (E_RNA) where: Base-Base interactions energy: -394.072 where: short stacking energy: -150.095 Base-Backbone interact. energy: -0.002 local terms energy: -145.268486 where: bonds (distance) C4'-P energy: -29.854 bonds (distance) P-C4' energy: -27.271 flat angles C4'-P-C4' energy: -21.609 flat angles P-C4'-P energy: -21.669 tors. eta vs tors. theta energy: -44.864 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.445 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -526.807715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.807715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.214161 (E_RNA) where: Base-Base interactions energy: -402.122 where: short stacking energy: -152.543 Base-Backbone interact. energy: -0.137 local terms energy: -124.955566 where: bonds (distance) C4'-P energy: -20.654 bonds (distance) P-C4' energy: -15.323 flat angles C4'-P-C4' energy: -23.360 flat angles P-C4'-P energy: -18.832 tors. eta vs tors. theta energy: -46.787 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -460.676076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.676076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.832282 (E_RNA) where: Base-Base interactions energy: -366.845 where: short stacking energy: -141.842 Base-Backbone interact. energy: -0.032 local terms energy: -123.954882 where: bonds (distance) C4'-P energy: -19.172 bonds (distance) P-C4' energy: -21.927 flat angles C4'-P-C4' energy: -19.002 flat angles P-C4'-P energy: -19.376 tors. eta vs tors. theta energy: -44.479 Dist. restrs. and SS energy: 30.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -592.270997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.270997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.342987 (E_RNA) where: Base-Base interactions energy: -431.703 where: short stacking energy: -163.279 Base-Backbone interact. energy: -0.046 local terms energy: -160.594052 where: bonds (distance) C4'-P energy: -30.359 bonds (distance) P-C4' energy: -28.440 flat angles C4'-P-C4' energy: -31.079 flat angles P-C4'-P energy: -21.141 tors. eta vs tors. theta energy: -49.574 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -598.058826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.058826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.316055 (E_RNA) where: Base-Base interactions energy: -430.457 where: short stacking energy: -166.149 Base-Backbone interact. energy: -0.004 local terms energy: -167.855824 where: bonds (distance) C4'-P energy: -28.170 bonds (distance) P-C4' energy: -27.361 flat angles C4'-P-C4' energy: -35.348 flat angles P-C4'-P energy: -25.380 tors. eta vs tors. theta energy: -51.597 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -585.013942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.013942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.193262 (E_RNA) where: Base-Base interactions energy: -430.422 where: short stacking energy: -167.249 Base-Backbone interact. energy: -0.002 local terms energy: -154.769112 where: bonds (distance) C4'-P energy: -27.742 bonds (distance) P-C4' energy: -26.008 flat angles C4'-P-C4' energy: -30.747 flat angles P-C4'-P energy: -18.873 tors. eta vs tors. theta energy: -51.400 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: 5 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -575.448541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.448541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.720792 (E_RNA) where: Base-Base interactions energy: -419.263 where: short stacking energy: -157.647 Base-Backbone interact. energy: -0.001 local terms energy: -158.292299 where: bonds (distance) C4'-P energy: -19.219 bonds (distance) P-C4' energy: -33.067 flat angles C4'-P-C4' energy: -29.913 flat angles P-C4'-P energy: -27.344 tors. eta vs tors. theta energy: -48.749 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.835 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -567.411294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.411294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.090919 (E_RNA) where: Base-Base interactions energy: -416.979 where: short stacking energy: -165.280 Base-Backbone interact. energy: -0.001 local terms energy: -151.111122 where: bonds (distance) C4'-P energy: -26.159 bonds (distance) P-C4' energy: -23.245 flat angles C4'-P-C4' energy: -34.000 flat angles P-C4'-P energy: -23.476 tors. eta vs tors. theta energy: -44.230 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: 6, replica: 8 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -571.814238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.814238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.212770 (E_RNA) where: Base-Base interactions energy: -423.020 where: short stacking energy: -161.587 Base-Backbone interact. energy: -0.404 local terms energy: -148.788087 where: bonds (distance) C4'-P energy: -24.243 bonds (distance) P-C4' energy: -22.819 flat angles C4'-P-C4' energy: -31.847 flat angles P-C4'-P energy: -18.361 tors. eta vs tors. theta energy: -51.518 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -547.782627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.782627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.577402 (E_RNA) where: Base-Base interactions energy: -405.925 where: short stacking energy: -154.154 Base-Backbone interact. energy: -0.145 local terms energy: -142.788657 where: bonds (distance) C4'-P energy: -21.424 bonds (distance) P-C4' energy: -26.184 flat angles C4'-P-C4' energy: -28.473 flat angles P-C4'-P energy: -21.395 tors. eta vs tors. theta energy: -45.313 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.281 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -548.278498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.278498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.846124 (E_RNA) where: Base-Base interactions energy: -409.426 where: short stacking energy: -158.610 Base-Backbone interact. energy: -0.003 local terms energy: -139.701842 where: bonds (distance) C4'-P energy: -18.782 bonds (distance) P-C4' energy: -21.937 flat angles C4'-P-C4' energy: -30.373 flat angles P-C4'-P energy: -22.175 tors. eta vs tors. theta energy: -46.435 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -471.577570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.577570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.274688 (E_RNA) where: Base-Base interactions energy: -368.743 where: short stacking energy: -144.106 Base-Backbone interact. energy: -0.008 local terms energy: -130.523337 where: bonds (distance) C4'-P energy: -17.663 bonds (distance) P-C4' energy: -22.072 flat angles C4'-P-C4' energy: -23.506 flat angles P-C4'-P energy: -18.720 tors. eta vs tors. theta energy: -48.562 Dist. restrs. and SS energy: 27.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -508.672767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.672767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.256453 (E_RNA) where: Base-Base interactions energy: -385.471 where: short stacking energy: -144.040 Base-Backbone interact. energy: -0.158 local terms energy: -123.628140 where: bonds (distance) C4'-P energy: -13.525 bonds (distance) P-C4' energy: -22.493 flat angles C4'-P-C4' energy: -26.777 flat angles P-C4'-P energy: -18.606 tors. eta vs tors. theta energy: -42.228 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: 1, replica: 7 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -600.342719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.342719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.914428 (E_RNA) where: Base-Base interactions energy: -431.835 where: short stacking energy: -165.208 Base-Backbone interact. energy: -0.000 local terms energy: -169.078806 where: bonds (distance) C4'-P energy: -29.129 bonds (distance) P-C4' energy: -29.633 flat angles C4'-P-C4' energy: -32.725 flat angles P-C4'-P energy: -26.457 tors. eta vs tors. theta energy: -51.135 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: 2, replica: 6 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -602.765046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.765046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.890171 (E_RNA) where: Base-Base interactions energy: -432.800 where: short stacking energy: -166.003 Base-Backbone interact. energy: -0.170 local terms energy: -169.920915 where: bonds (distance) C4'-P energy: -34.287 bonds (distance) P-C4' energy: -28.489 flat angles C4'-P-C4' energy: -30.527 flat angles P-C4'-P energy: -25.355 tors. eta vs tors. theta energy: -51.263 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: 2 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -585.582695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.582695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.608619 (E_RNA) where: Base-Base interactions energy: -425.531 where: short stacking energy: -159.173 Base-Backbone interact. energy: -0.000 local terms energy: -161.189445 where: bonds (distance) C4'-P energy: -25.033 bonds (distance) P-C4' energy: -26.992 flat angles C4'-P-C4' energy: -34.315 flat angles P-C4'-P energy: -25.292 tors. eta vs tors. theta energy: -49.558 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.112 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -574.628611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.628611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.954866 (E_RNA) where: Base-Base interactions energy: -411.840 where: short stacking energy: -157.125 Base-Backbone interact. energy: -0.007 local terms energy: -163.251530 where: bonds (distance) C4'-P energy: -27.365 bonds (distance) P-C4' energy: -29.950 flat angles C4'-P-C4' energy: -32.869 flat angles P-C4'-P energy: -22.292 tors. eta vs tors. theta energy: -50.775 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -576.659059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.659059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.924404 (E_RNA) where: Base-Base interactions energy: -416.656 where: short stacking energy: -159.532 Base-Backbone interact. energy: -0.000 local terms energy: -160.267733 where: bonds (distance) C4'-P energy: -28.906 bonds (distance) P-C4' energy: -29.428 flat angles C4'-P-C4' energy: -31.907 flat angles P-C4'-P energy: -20.454 tors. eta vs tors. theta energy: -49.573 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: 8 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -565.942570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.942570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.641963 (E_RNA) where: Base-Base interactions energy: -418.066 where: short stacking energy: -159.345 Base-Backbone interact. energy: -0.043 local terms energy: -148.532307 where: bonds (distance) C4'-P energy: -17.570 bonds (distance) P-C4' energy: -26.263 flat angles C4'-P-C4' energy: -30.732 flat angles P-C4'-P energy: -25.146 tors. eta vs tors. theta energy: -48.822 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: 9 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -529.667959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.667959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.825084 (E_RNA) where: Base-Base interactions energy: -399.648 where: short stacking energy: -148.919 Base-Backbone interact. energy: -0.125 local terms energy: -130.051685 where: bonds (distance) C4'-P energy: -17.806 bonds (distance) P-C4' energy: -19.579 flat angles C4'-P-C4' energy: -28.504 flat angles P-C4'-P energy: -18.138 tors. eta vs tors. theta energy: -46.025 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -551.589228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.589228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.926337 (E_RNA) where: Base-Base interactions energy: -406.840 where: short stacking energy: -157.363 Base-Backbone interact. energy: -0.068 local terms energy: -146.525398 where: bonds (distance) C4'-P energy: -21.533 bonds (distance) P-C4' energy: -28.318 flat angles C4'-P-C4' energy: -30.133 flat angles P-C4'-P energy: -17.763 tors. eta vs tors. theta energy: -48.779 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.507 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -474.638591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.638591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.972496 (E_RNA) where: Base-Base interactions energy: -372.554 where: short stacking energy: -139.804 Base-Backbone interact. energy: -0.130 local terms energy: -127.287969 where: bonds (distance) C4'-P energy: -15.660 bonds (distance) P-C4' energy: -25.890 flat angles C4'-P-C4' energy: -28.501 flat angles P-C4'-P energy: -14.665 tors. eta vs tors. theta energy: -42.572 Dist. restrs. and SS energy: 25.334 (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: 4 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -510.567925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.567925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.590776 (E_RNA) where: Base-Base interactions energy: -371.688 where: short stacking energy: -134.607 Base-Backbone interact. energy: -0.001 local terms energy: -139.901401 where: bonds (distance) C4'-P energy: -26.856 bonds (distance) P-C4' energy: -15.546 flat angles C4'-P-C4' energy: -28.641 flat angles P-C4'-P energy: -22.443 tors. eta vs tors. theta energy: -46.416 Dist. restrs. and SS energy: 1.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -604.927756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.927756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.040231 (E_RNA) where: Base-Base interactions energy: -440.412 where: short stacking energy: -173.169 Base-Backbone interact. energy: -0.003 local terms energy: -164.625729 where: bonds (distance) C4'-P energy: -25.085 bonds (distance) P-C4' energy: -30.084 flat angles C4'-P-C4' energy: -33.253 flat angles P-C4'-P energy: -26.837 tors. eta vs tors. theta energy: -49.367 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -594.037408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.037408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.336698 (E_RNA) where: Base-Base interactions energy: -431.196 where: short stacking energy: -163.791 Base-Backbone interact. energy: -0.001 local terms energy: -163.140344 where: bonds (distance) C4'-P energy: -25.118 bonds (distance) P-C4' energy: -24.468 flat angles C4'-P-C4' energy: -33.102 flat angles P-C4'-P energy: -27.534 tors. eta vs tors. theta energy: -52.918 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -592.550672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.550672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.702939 (E_RNA) where: Base-Base interactions energy: -429.765 where: short stacking energy: -168.714 Base-Backbone interact. energy: -0.009 local terms energy: -163.131117 where: bonds (distance) C4'-P energy: -27.305 bonds (distance) P-C4' energy: -27.772 flat angles C4'-P-C4' energy: -32.333 flat angles P-C4'-P energy: -26.549 tors. eta vs tors. theta energy: -49.171 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -565.522949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.522949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.967917 (E_RNA) where: Base-Base interactions energy: -420.283 where: short stacking energy: -163.134 Base-Backbone interact. energy: -0.001 local terms energy: -145.683872 where: bonds (distance) C4'-P energy: -16.882 bonds (distance) P-C4' energy: -27.521 flat angles C4'-P-C4' energy: -33.401 flat angles P-C4'-P energy: -15.603 tors. eta vs tors. theta energy: -52.276 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: 5, replica: 8 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -566.865906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.865906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.998996 (E_RNA) where: Base-Base interactions energy: -406.440 where: short stacking energy: -147.295 Base-Backbone interact. energy: -0.001 local terms energy: -160.558216 where: bonds (distance) C4'-P energy: -28.156 bonds (distance) P-C4' energy: -24.003 flat angles C4'-P-C4' energy: -33.438 flat angles P-C4'-P energy: -25.850 tors. eta vs tors. theta energy: -49.111 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -571.463082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.463082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.854962 (E_RNA) where: Base-Base interactions energy: -413.932 where: short stacking energy: -157.053 Base-Backbone interact. energy: -0.001 local terms energy: -157.922386 where: bonds (distance) C4'-P energy: -28.583 bonds (distance) P-C4' energy: -26.298 flat angles C4'-P-C4' energy: -29.457 flat angles P-C4'-P energy: -23.449 tors. eta vs tors. theta energy: -50.137 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: 142 Temperature: 1.200000 Total energy: -556.242860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.242860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.623644 (E_RNA) where: Base-Base interactions energy: -401.283 where: short stacking energy: -154.047 Base-Backbone interact. energy: -0.019 local terms energy: -155.322237 where: bonds (distance) C4'-P energy: -25.308 bonds (distance) P-C4' energy: -27.602 flat angles C4'-P-C4' energy: -32.570 flat angles P-C4'-P energy: -22.465 tors. eta vs tors. theta energy: -47.376 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -548.530540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.530540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.871764 (E_RNA) where: Base-Base interactions energy: -407.804 where: short stacking energy: -155.465 Base-Backbone interact. energy: -0.003 local terms energy: -142.890438 where: bonds (distance) C4'-P energy: -20.149 bonds (distance) P-C4' energy: -27.014 flat angles C4'-P-C4' energy: -28.935 flat angles P-C4'-P energy: -20.574 tors. eta vs tors. theta energy: -46.219 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.826 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -531.210205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.210205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.569599 (E_RNA) where: Base-Base interactions energy: -385.439 where: short stacking energy: -145.667 Base-Backbone interact. energy: -0.007 local terms energy: -146.123003 where: bonds (distance) C4'-P energy: -17.788 bonds (distance) P-C4' energy: -29.151 flat angles C4'-P-C4' energy: -30.983 flat angles P-C4'-P energy: -23.504 tors. eta vs tors. theta energy: -44.696 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -461.280165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.280165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.996812 (E_RNA) where: Base-Base interactions energy: -358.675 where: short stacking energy: -143.362 Base-Backbone interact. energy: -0.082 local terms energy: -135.239440 where: bonds (distance) C4'-P energy: -20.603 bonds (distance) P-C4' energy: -24.015 flat angles C4'-P-C4' energy: -29.888 flat angles P-C4'-P energy: -17.093 tors. eta vs tors. theta energy: -43.640 Dist. restrs. and SS energy: 32.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -603.684921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.684921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.004045 (E_RNA) where: Base-Base interactions energy: -428.045 where: short stacking energy: -165.095 Base-Backbone interact. energy: -0.042 local terms energy: -175.916803 where: bonds (distance) C4'-P energy: -29.819 bonds (distance) P-C4' energy: -33.203 flat angles C4'-P-C4' energy: -33.954 flat angles P-C4'-P energy: -27.939 tors. eta vs tors. theta energy: -51.002 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -592.491542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.491542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.634344 (E_RNA) where: Base-Base interactions energy: -425.085 where: short stacking energy: -167.531 Base-Backbone interact. energy: -0.001 local terms energy: -167.647136 where: bonds (distance) C4'-P energy: -27.343 bonds (distance) P-C4' energy: -33.034 flat angles C4'-P-C4' energy: -33.002 flat angles P-C4'-P energy: -24.376 tors. eta vs tors. theta energy: -49.892 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -584.816919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.816919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.098062 (E_RNA) where: Base-Base interactions energy: -425.017 where: short stacking energy: -163.969 Base-Backbone interact. energy: -0.167 local terms energy: -159.913634 where: bonds (distance) C4'-P energy: -28.573 bonds (distance) P-C4' energy: -24.418 flat angles C4'-P-C4' energy: -32.815 flat angles P-C4'-P energy: -22.267 tors. eta vs tors. theta energy: -51.840 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -591.613842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.613842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.856107 (E_RNA) where: Base-Base interactions energy: -423.312 where: short stacking energy: -163.533 Base-Backbone interact. energy: -0.000 local terms energy: -168.543412 where: bonds (distance) C4'-P energy: -28.019 bonds (distance) P-C4' energy: -30.451 flat angles C4'-P-C4' energy: -32.543 flat angles P-C4'-P energy: -25.409 tors. eta vs tors. theta energy: -52.122 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: 143 Temperature: 1.100000 Total energy: -580.970342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.970342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.898865 (E_RNA) where: Base-Base interactions energy: -414.542 where: short stacking energy: -157.324 Base-Backbone interact. energy: -0.002 local terms energy: -167.355668 where: bonds (distance) C4'-P energy: -26.500 bonds (distance) P-C4' energy: -33.668 flat angles C4'-P-C4' energy: -32.371 flat angles P-C4'-P energy: -23.260 tors. eta vs tors. theta energy: -51.556 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -574.204217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.204217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.677526 (E_RNA) where: Base-Base interactions energy: -418.991 where: short stacking energy: -161.735 Base-Backbone interact. energy: -0.001 local terms energy: -155.685885 where: bonds (distance) C4'-P energy: -23.153 bonds (distance) P-C4' energy: -27.715 flat angles C4'-P-C4' energy: -32.453 flat angles P-C4'-P energy: -21.846 tors. eta vs tors. theta energy: -50.518 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -556.252398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.252398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.572337 (E_RNA) where: Base-Base interactions energy: -410.222 where: short stacking energy: -161.461 Base-Backbone interact. energy: -0.006 local terms energy: -148.451701 where: bonds (distance) C4'-P energy: -26.673 bonds (distance) P-C4' energy: -23.470 flat angles C4'-P-C4' energy: -28.870 flat angles P-C4'-P energy: -19.188 tors. eta vs tors. theta energy: -50.251 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.107 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -540.479897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.479897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.032267 (E_RNA) where: Base-Base interactions energy: -393.875 where: short stacking energy: -150.999 Base-Backbone interact. energy: -0.043 local terms energy: -147.772407 where: bonds (distance) C4'-P energy: -28.395 bonds (distance) P-C4' energy: -26.063 flat angles C4'-P-C4' energy: -26.999 flat angles P-C4'-P energy: -18.619 tors. eta vs tors. theta energy: -47.696 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.658 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -549.835656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.835656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.690219 (E_RNA) where: Base-Base interactions energy: -401.486 where: short stacking energy: -155.862 Base-Backbone interact. energy: -0.030 local terms energy: -149.173927 where: bonds (distance) C4'-P energy: -24.223 bonds (distance) P-C4' energy: -26.178 flat angles C4'-P-C4' energy: -32.370 flat angles P-C4'-P energy: -20.266 tors. eta vs tors. theta energy: -46.138 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -473.552077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.552077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.715613 (E_RNA) where: Base-Base interactions energy: -361.374 where: short stacking energy: -142.401 Base-Backbone interact. energy: -0.003 local terms energy: -139.338438 where: bonds (distance) C4'-P energy: -26.875 bonds (distance) P-C4' energy: -22.570 flat angles C4'-P-C4' energy: -22.278 flat angles P-C4'-P energy: -21.278 tors. eta vs tors. theta energy: -46.337 Dist. restrs. and SS energy: 27.164 (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: 2 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -593.913524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.913524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.111318 (E_RNA) where: Base-Base interactions energy: -429.027 where: short stacking energy: -164.243 Base-Backbone interact. energy: -0.001 local terms energy: -165.083840 where: bonds (distance) C4'-P energy: -27.719 bonds (distance) P-C4' energy: -28.567 flat angles C4'-P-C4' energy: -34.871 flat angles P-C4'-P energy: -21.914 tors. eta vs tors. theta energy: -52.013 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: 7 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -588.410387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.410387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.463183 (E_RNA) where: Base-Base interactions energy: -426.331 where: short stacking energy: -161.613 Base-Backbone interact. energy: -0.000 local terms energy: -162.131845 where: bonds (distance) C4'-P energy: -25.389 bonds (distance) P-C4' energy: -34.353 flat angles C4'-P-C4' energy: -29.705 flat angles P-C4'-P energy: -22.569 tors. eta vs tors. theta energy: -50.116 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -585.097101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.097101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.380650 (E_RNA) where: Base-Base interactions energy: -423.116 where: short stacking energy: -163.056 Base-Backbone interact. energy: -0.002 local terms energy: -162.261980 where: bonds (distance) C4'-P energy: -29.068 bonds (distance) P-C4' energy: -26.065 flat angles C4'-P-C4' energy: -32.679 flat angles P-C4'-P energy: -26.386 tors. eta vs tors. theta energy: -48.065 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -586.266362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.266362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.435838 (E_RNA) where: Base-Base interactions energy: -423.944 where: short stacking energy: -163.079 Base-Backbone interact. energy: -0.001 local terms energy: -162.490983 where: bonds (distance) C4'-P energy: -24.802 bonds (distance) P-C4' energy: -28.597 flat angles C4'-P-C4' energy: -33.042 flat angles P-C4'-P energy: -25.005 tors. eta vs tors. theta energy: -51.044 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -582.586883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.586883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.833356 (E_RNA) where: Base-Base interactions energy: -424.465 where: short stacking energy: -164.141 Base-Backbone interact. energy: -0.001 local terms energy: -158.367158 where: bonds (distance) C4'-P energy: -25.992 bonds (distance) P-C4' energy: -30.591 flat angles C4'-P-C4' energy: -31.340 flat angles P-C4'-P energy: -19.934 tors. eta vs tors. theta energy: -50.511 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: 10 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -549.462131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.462131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.004070 (E_RNA) where: Base-Base interactions energy: -407.871 where: short stacking energy: -155.104 Base-Backbone interact. energy: -0.005 local terms energy: -142.127922 where: bonds (distance) C4'-P energy: -17.597 bonds (distance) P-C4' energy: -21.480 flat angles C4'-P-C4' energy: -30.423 flat angles P-C4'-P energy: -24.360 tors. eta vs tors. theta energy: -48.268 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: 1 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -549.624559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.624559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.170781 (E_RNA) where: Base-Base interactions energy: -395.105 where: short stacking energy: -149.659 Base-Backbone interact. energy: -0.003 local terms energy: -155.361793 where: bonds (distance) C4'-P energy: -29.551 bonds (distance) P-C4' energy: -25.553 flat angles C4'-P-C4' energy: -29.684 flat angles P-C4'-P energy: -22.433 tors. eta vs tors. theta energy: -48.141 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -541.186484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.186484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.392750 (E_RNA) where: Base-Base interactions energy: -413.687 where: short stacking energy: -159.467 Base-Backbone interact. energy: -0.046 local terms energy: -129.289345 where: bonds (distance) C4'-P energy: -23.754 bonds (distance) P-C4' energy: -15.840 flat angles C4'-P-C4' energy: -24.921 flat angles P-C4'-P energy: -18.811 tors. eta vs tors. theta energy: -45.964 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.629 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -536.742105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.742105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.207700 (E_RNA) where: Base-Base interactions energy: -399.378 where: short stacking energy: -153.548 Base-Backbone interact. energy: -0.002 local terms energy: -137.827515 where: bonds (distance) C4'-P energy: -25.058 bonds (distance) P-C4' energy: -20.432 flat angles C4'-P-C4' energy: -22.946 flat angles P-C4'-P energy: -22.368 tors. eta vs tors. theta energy: -47.024 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -449.190371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.190371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.914477 (E_RNA) where: Base-Base interactions energy: -342.392 where: short stacking energy: -134.802 Base-Backbone interact. energy: -0.238 local terms energy: -134.284442 where: bonds (distance) C4'-P energy: -25.484 bonds (distance) P-C4' energy: -17.767 flat angles C4'-P-C4' energy: -28.636 flat angles P-C4'-P energy: -21.134 tors. eta vs tors. theta energy: -41.263 Dist. restrs. and SS energy: 27.724 (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: 145 Temperature: 0.900000 Total energy: -602.653822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.653822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.766138 (E_RNA) where: Base-Base interactions energy: -434.786 where: short stacking energy: -165.710 Base-Backbone interact. energy: -0.000 local terms energy: -167.979398 where: bonds (distance) C4'-P energy: -29.213 bonds (distance) P-C4' energy: -26.858 flat angles C4'-P-C4' energy: -34.317 flat angles P-C4'-P energy: -27.585 tors. eta vs tors. theta energy: -50.007 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -599.961514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.961514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.026866 (E_RNA) where: Base-Base interactions energy: -429.991 where: short stacking energy: -166.831 Base-Backbone interact. energy: -0.002 local terms energy: -170.033710 where: bonds (distance) C4'-P energy: -28.417 bonds (distance) P-C4' energy: -29.234 flat angles C4'-P-C4' energy: -35.585 flat angles P-C4'-P energy: -25.046 tors. eta vs tors. theta energy: -51.752 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: 7 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -590.629806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.629806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.828113 (E_RNA) where: Base-Base interactions energy: -429.941 where: short stacking energy: -165.306 Base-Backbone interact. energy: -0.043 local terms energy: -160.843865 where: bonds (distance) C4'-P energy: -25.136 bonds (distance) P-C4' energy: -26.961 flat angles C4'-P-C4' energy: -32.714 flat angles P-C4'-P energy: -26.223 tors. eta vs tors. theta energy: -49.810 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: 6 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -588.261272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.261272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.420747 (E_RNA) where: Base-Base interactions energy: -428.829 where: short stacking energy: -162.120 Base-Backbone interact. energy: -0.002 local terms energy: -159.589852 where: bonds (distance) C4'-P energy: -29.407 bonds (distance) P-C4' energy: -25.831 flat angles C4'-P-C4' energy: -34.164 flat angles P-C4'-P energy: -20.000 tors. eta vs tors. theta energy: -50.188 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -584.303804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.303804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.414461 (E_RNA) where: Base-Base interactions energy: -422.203 where: short stacking energy: -161.737 Base-Backbone interact. energy: -0.001 local terms energy: -162.210380 where: bonds (distance) C4'-P energy: -28.036 bonds (distance) P-C4' energy: -24.359 flat angles C4'-P-C4' energy: -33.232 flat angles P-C4'-P energy: -25.651 tors. eta vs tors. theta energy: -50.933 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -569.813865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.813865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.188888 (E_RNA) where: Base-Base interactions energy: -425.964 where: short stacking energy: -164.610 Base-Backbone interact. energy: -0.001 local terms energy: -144.310167 where: bonds (distance) C4'-P energy: -27.159 bonds (distance) P-C4' energy: -23.350 flat angles C4'-P-C4' energy: -29.589 flat angles P-C4'-P energy: -13.990 tors. eta vs tors. theta energy: -50.222 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -557.815568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.815568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.344798 (E_RNA) where: Base-Base interactions energy: -413.830 where: short stacking energy: -154.327 Base-Backbone interact. energy: -0.001 local terms energy: -144.514040 where: bonds (distance) C4'-P energy: -20.520 bonds (distance) P-C4' energy: -24.120 flat angles C4'-P-C4' energy: -29.597 flat angles P-C4'-P energy: -20.392 tors. eta vs tors. theta energy: -49.883 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -554.842659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.842659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.291314 (E_RNA) where: Base-Base interactions energy: -403.043 where: short stacking energy: -157.412 Base-Backbone interact. energy: -0.127 local terms energy: -152.525316 where: bonds (distance) C4'-P energy: -28.541 bonds (distance) P-C4' energy: -29.772 flat angles C4'-P-C4' energy: -27.781 flat angles P-C4'-P energy: -20.508 tors. eta vs tors. theta energy: -45.923 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.404 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -547.718883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.718883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.110814 (E_RNA) where: Base-Base interactions energy: -408.070 where: short stacking energy: -153.474 Base-Backbone interact. energy: -0.044 local terms energy: -139.996881 where: bonds (distance) C4'-P energy: -23.018 bonds (distance) P-C4' energy: -22.691 flat angles C4'-P-C4' energy: -25.001 flat angles P-C4'-P energy: -21.951 tors. eta vs tors. theta energy: -47.336 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: 3 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -439.429618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.429618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.992654 (E_RNA) where: Base-Base interactions energy: -336.497 where: short stacking energy: -136.053 Base-Backbone interact. energy: -0.165 local terms energy: -131.032717 where: bonds (distance) C4'-P energy: -20.898 bonds (distance) P-C4' energy: -17.982 flat angles C4'-P-C4' energy: -27.333 flat angles P-C4'-P energy: -22.910 tors. eta vs tors. theta energy: -41.910 Dist. restrs. and SS energy: 27.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.701 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -602.791428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.791428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.041998 (E_RNA) where: Base-Base interactions energy: -435.845 where: short stacking energy: -170.182 Base-Backbone interact. energy: -0.001 local terms energy: -168.245050 where: bonds (distance) C4'-P energy: -27.136 bonds (distance) P-C4' energy: -30.931 flat angles C4'-P-C4' energy: -32.411 flat angles P-C4'-P energy: -26.133 tors. eta vs tors. theta energy: -51.634 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.049 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -595.302504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.302504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.582481 (E_RNA) where: Base-Base interactions energy: -424.183 where: short stacking energy: -162.681 Base-Backbone interact. energy: -0.004 local terms energy: -171.395852 where: bonds (distance) C4'-P energy: -32.040 bonds (distance) P-C4' energy: -30.368 flat angles C4'-P-C4' energy: -33.365 flat angles P-C4'-P energy: -25.407 tors. eta vs tors. theta energy: -50.216 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -585.295323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.295323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.678230 (E_RNA) where: Base-Base interactions energy: -421.523 where: short stacking energy: -162.251 Base-Backbone interact. energy: -0.164 local terms energy: -163.990645 where: bonds (distance) C4'-P energy: -28.439 bonds (distance) P-C4' energy: -27.107 flat angles C4'-P-C4' energy: -34.585 flat angles P-C4'-P energy: -23.543 tors. eta vs tors. theta energy: -50.316 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -577.782514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.782514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.038662 (E_RNA) where: Base-Base interactions energy: -416.263 where: short stacking energy: -159.172 Base-Backbone interact. energy: -0.122 local terms energy: -161.653420 where: bonds (distance) C4'-P energy: -25.469 bonds (distance) P-C4' energy: -29.860 flat angles C4'-P-C4' energy: -32.396 flat angles P-C4'-P energy: -26.075 tors. eta vs tors. theta energy: -47.853 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: 5 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -570.806571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.806571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.056887 (E_RNA) where: Base-Base interactions energy: -414.276 where: short stacking energy: -156.446 Base-Backbone interact. energy: -0.002 local terms energy: -156.778726 where: bonds (distance) C4'-P energy: -28.322 bonds (distance) P-C4' energy: -23.537 flat angles C4'-P-C4' energy: -33.212 flat angles P-C4'-P energy: -22.870 tors. eta vs tors. theta energy: -48.838 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: 146 Temperature: 1.150000 Total energy: -561.507908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.507908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.613585 (E_RNA) where: Base-Base interactions energy: -418.015 where: short stacking energy: -158.759 Base-Backbone interact. energy: -0.003 local terms energy: -143.595451 where: bonds (distance) C4'-P energy: -18.578 bonds (distance) P-C4' energy: -27.667 flat angles C4'-P-C4' energy: -27.160 flat angles P-C4'-P energy: -18.897 tors. eta vs tors. theta energy: -51.293 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -563.550323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.550323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.740441 (E_RNA) where: Base-Base interactions energy: -413.643 where: short stacking energy: -158.861 Base-Backbone interact. energy: 0.179 local terms energy: -150.523146 where: bonds (distance) C4'-P energy: -28.548 bonds (distance) P-C4' energy: -24.827 flat angles C4'-P-C4' energy: -29.544 flat angles P-C4'-P energy: -20.854 tors. eta vs tors. theta energy: -46.751 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -545.886192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.886192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.000487 (E_RNA) where: Base-Base interactions energy: -402.192 where: short stacking energy: -150.008 Base-Backbone interact. energy: -0.000 local terms energy: -143.808280 where: bonds (distance) C4'-P energy: -21.475 bonds (distance) P-C4' energy: -27.185 flat angles C4'-P-C4' energy: -28.727 flat angles P-C4'-P energy: -19.560 tors. eta vs tors. theta energy: -46.861 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: 9, replica: 3 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -468.107994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.107994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.805319 (E_RNA) where: Base-Base interactions energy: -364.854 where: short stacking energy: -141.822 Base-Backbone interact. energy: -0.070 local terms energy: -128.881114 where: bonds (distance) C4'-P energy: -22.431 bonds (distance) P-C4' energy: -16.661 flat angles C4'-P-C4' energy: -26.859 flat angles P-C4'-P energy: -19.274 tors. eta vs tors. theta energy: -43.656 Dist. restrs. and SS energy: 25.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -524.124240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.124240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.538092 (E_RNA) where: Base-Base interactions energy: -387.657 where: short stacking energy: -146.143 Base-Backbone interact. energy: -0.003 local terms energy: -138.878286 where: bonds (distance) C4'-P energy: -18.403 bonds (distance) P-C4' energy: -23.851 flat angles C4'-P-C4' energy: -27.890 flat angles P-C4'-P energy: -23.004 tors. eta vs tors. theta energy: -45.730 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: 1, replica: 2 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -595.852451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.852451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.050682 (E_RNA) where: Base-Base interactions energy: -426.203 where: short stacking energy: -163.064 Base-Backbone interact. energy: -0.000 local terms energy: -170.073250 where: bonds (distance) C4'-P energy: -26.983 bonds (distance) P-C4' energy: -30.734 flat angles C4'-P-C4' energy: -34.468 flat angles P-C4'-P energy: -25.670 tors. eta vs tors. theta energy: -52.219 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -591.963227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.963227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.024854 (E_RNA) where: Base-Base interactions energy: -426.548 where: short stacking energy: -165.112 Base-Backbone interact. energy: -0.041 local terms energy: -165.435775 where: bonds (distance) C4'-P energy: -23.556 bonds (distance) P-C4' energy: -33.503 flat angles C4'-P-C4' energy: -33.009 flat angles P-C4'-P energy: -24.002 tors. eta vs tors. theta energy: -51.366 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -584.456460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.456460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.810048 (E_RNA) where: Base-Base interactions energy: -431.170 where: short stacking energy: -166.324 Base-Backbone interact. energy: -0.001 local terms energy: -153.638968 where: bonds (distance) C4'-P energy: -16.231 bonds (distance) P-C4' energy: -30.124 flat angles C4'-P-C4' energy: -30.899 flat angles P-C4'-P energy: -28.505 tors. eta vs tors. theta energy: -47.880 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: 4, replica: 5 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -578.214444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.214444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.315026 (E_RNA) where: Base-Base interactions energy: -424.041 where: short stacking energy: -161.161 Base-Backbone interact. energy: 0.171 local terms energy: -154.445688 where: bonds (distance) C4'-P energy: -21.094 bonds (distance) P-C4' energy: -27.466 flat angles C4'-P-C4' energy: -31.807 flat angles P-C4'-P energy: -23.692 tors. eta vs tors. theta energy: -50.387 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: 7 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -567.930635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.930635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.033314 (E_RNA) where: Base-Base interactions energy: -418.336 where: short stacking energy: -160.320 Base-Backbone interact. energy: 1.199 local terms energy: -150.896630 where: bonds (distance) C4'-P energy: -30.806 bonds (distance) P-C4' energy: -22.651 flat angles C4'-P-C4' energy: -30.294 flat angles P-C4'-P energy: -17.177 tors. eta vs tors. theta energy: -49.969 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -553.363642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.363642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.419291 (E_RNA) where: Base-Base interactions energy: -407.891 where: short stacking energy: -161.520 Base-Backbone interact. energy: -0.003 local terms energy: -148.445538 where: bonds (distance) C4'-P energy: -30.889 bonds (distance) P-C4' energy: -25.880 flat angles C4'-P-C4' energy: -31.828 flat angles P-C4'-P energy: -14.188 tors. eta vs tors. theta energy: -45.660 Dist. restrs. and SS energy: 2.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.920 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -566.437990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.437990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.713541 (E_RNA) where: Base-Base interactions energy: -419.236 where: short stacking energy: -161.838 Base-Backbone interact. energy: -0.002 local terms energy: -148.414849 where: bonds (distance) C4'-P energy: -23.913 bonds (distance) P-C4' energy: -27.589 flat angles C4'-P-C4' energy: -26.989 flat angles P-C4'-P energy: -20.368 tors. eta vs tors. theta energy: -49.556 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.939 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -555.938360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.938360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.958525 (E_RNA) where: Base-Base interactions energy: -416.692 where: short stacking energy: -162.039 Base-Backbone interact. energy: -0.003 local terms energy: -139.263918 where: bonds (distance) C4'-P energy: -15.762 bonds (distance) P-C4' energy: -21.626 flat angles C4'-P-C4' energy: -30.278 flat angles P-C4'-P energy: -22.346 tors. eta vs tors. theta energy: -49.252 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -478.665548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.665548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.412176 (E_RNA) where: Base-Base interactions energy: -363.195 where: short stacking energy: -144.174 Base-Backbone interact. energy: -0.001 local terms energy: -140.216596 where: bonds (distance) C4'-P energy: -24.290 bonds (distance) P-C4' energy: -24.546 flat angles C4'-P-C4' energy: -27.301 flat angles P-C4'-P energy: -20.534 tors. eta vs tors. theta energy: -43.546 Dist. restrs. and SS energy: 24.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -541.853285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.853285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.364842 (E_RNA) where: Base-Base interactions energy: -406.007 where: short stacking energy: -158.342 Base-Backbone interact. energy: -0.003 local terms energy: -136.354318 where: bonds (distance) C4'-P energy: -27.486 bonds (distance) P-C4' energy: -20.705 flat angles C4'-P-C4' energy: -26.281 flat angles P-C4'-P energy: -14.594 tors. eta vs tors. theta energy: -47.288 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: 1, replica: 8 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -600.291925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.291925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.492197 (E_RNA) where: Base-Base interactions energy: -435.972 where: short stacking energy: -171.194 Base-Backbone interact. energy: -0.002 local terms energy: -164.518101 where: bonds (distance) C4'-P energy: -29.639 bonds (distance) P-C4' energy: -27.161 flat angles C4'-P-C4' energy: -32.633 flat angles P-C4'-P energy: -25.975 tors. eta vs tors. theta energy: -49.111 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -602.203151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.203151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.406248 (E_RNA) where: Base-Base interactions energy: -437.777 where: short stacking energy: -168.094 Base-Backbone interact. energy: 1.363 local terms energy: -165.992294 where: bonds (distance) C4'-P energy: -27.784 bonds (distance) P-C4' energy: -28.218 flat angles C4'-P-C4' energy: -32.331 flat angles P-C4'-P energy: -26.900 tors. eta vs tors. theta energy: -50.759 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: 5 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -593.024653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.024653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.286480 (E_RNA) where: Base-Base interactions energy: -431.102 where: short stacking energy: -165.892 Base-Backbone interact. energy: -0.000 local terms energy: -162.184032 where: bonds (distance) C4'-P energy: -29.891 bonds (distance) P-C4' energy: -27.048 flat angles C4'-P-C4' energy: -33.830 flat angles P-C4'-P energy: -19.874 tors. eta vs tors. theta energy: -51.542 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: 6 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -578.588980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.588980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.731634 (E_RNA) where: Base-Base interactions energy: -421.004 where: short stacking energy: -157.878 Base-Backbone interact. energy: -0.002 local terms energy: -157.725948 where: bonds (distance) C4'-P energy: -24.982 bonds (distance) P-C4' energy: -25.603 flat angles C4'-P-C4' energy: -30.796 flat angles P-C4'-P energy: -26.425 tors. eta vs tors. theta energy: -49.920 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: 9 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -561.787981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.787981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.109189 (E_RNA) where: Base-Base interactions energy: -406.335 where: short stacking energy: -155.937 Base-Backbone interact. energy: -0.001 local terms energy: -155.772878 where: bonds (distance) C4'-P energy: -24.420 bonds (distance) P-C4' energy: -29.107 flat angles C4'-P-C4' energy: -28.363 flat angles P-C4'-P energy: -22.638 tors. eta vs tors. theta energy: -51.246 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -565.317002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.317002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.669809 (E_RNA) where: Base-Base interactions energy: -417.577 where: short stacking energy: -163.050 Base-Backbone interact. energy: -0.281 local terms energy: -148.130874 where: bonds (distance) C4'-P energy: -25.787 bonds (distance) P-C4' energy: -22.137 flat angles C4'-P-C4' energy: -27.061 flat angles P-C4'-P energy: -25.586 tors. eta vs tors. theta energy: -47.560 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.319 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -561.601671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.601671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.838576 (E_RNA) where: Base-Base interactions energy: -413.587 where: short stacking energy: -157.629 Base-Backbone interact. energy: -0.008 local terms energy: -148.243606 where: bonds (distance) C4'-P energy: -16.148 bonds (distance) P-C4' energy: -26.836 flat angles C4'-P-C4' energy: -31.772 flat angles P-C4'-P energy: -22.827 tors. eta vs tors. theta energy: -50.660 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: 10 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -555.680681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.680681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.049430 (E_RNA) where: Base-Base interactions energy: -397.992 where: short stacking energy: -150.267 Base-Backbone interact. energy: -0.000 local terms energy: -158.057687 where: bonds (distance) C4'-P energy: -22.285 bonds (distance) P-C4' energy: -31.688 flat angles C4'-P-C4' energy: -32.050 flat angles P-C4'-P energy: -22.465 tors. eta vs tors. theta energy: -49.569 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: 148 Temperature: 1.300000 Total energy: -548.499144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.499144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.551130 (E_RNA) where: Base-Base interactions energy: -413.292 where: short stacking energy: -154.488 Base-Backbone interact. energy: -0.027 local terms energy: -135.232699 where: bonds (distance) C4'-P energy: -21.285 bonds (distance) P-C4' energy: -22.206 flat angles C4'-P-C4' energy: -29.350 flat angles P-C4'-P energy: -14.383 tors. eta vs tors. theta energy: -48.009 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: 10, replica: 3 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -472.652636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.652636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.411076 (E_RNA) where: Base-Base interactions energy: -371.602 where: short stacking energy: -153.755 Base-Backbone interact. energy: -0.012 local terms energy: -124.797236 where: bonds (distance) C4'-P energy: -19.380 bonds (distance) P-C4' energy: -13.306 flat angles C4'-P-C4' energy: -22.787 flat angles P-C4'-P energy: -24.329 tors. eta vs tors. theta energy: -44.996 Dist. restrs. and SS energy: 23.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -598.937066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.937066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.007091 (E_RNA) where: Base-Base interactions energy: -436.652 where: short stacking energy: -169.601 Base-Backbone interact. energy: -0.001 local terms energy: -162.354074 where: bonds (distance) C4'-P energy: -25.295 bonds (distance) P-C4' energy: -29.310 flat angles C4'-P-C4' energy: -35.314 flat angles P-C4'-P energy: -22.140 tors. eta vs tors. theta energy: -50.295 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: 149 Temperature: 0.950000 Total energy: -594.024575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.024575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.298532 (E_RNA) where: Base-Base interactions energy: -434.726 where: short stacking energy: -169.320 Base-Backbone interact. energy: -0.001 local terms energy: -159.571752 where: bonds (distance) C4'-P energy: -29.790 bonds (distance) P-C4' energy: -22.652 flat angles C4'-P-C4' energy: -35.048 flat angles P-C4'-P energy: -20.917 tors. eta vs tors. theta energy: -51.165 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -582.689411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.689411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.840135 (E_RNA) where: Base-Base interactions energy: -422.627 where: short stacking energy: -162.505 Base-Backbone interact. energy: -0.002 local terms energy: -160.211200 where: bonds (distance) C4'-P energy: -28.113 bonds (distance) P-C4' energy: -29.705 flat angles C4'-P-C4' energy: -29.411 flat angles P-C4'-P energy: -22.053 tors. eta vs tors. theta energy: -50.930 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: 9 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -581.829536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.829536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.909032 (E_RNA) where: Base-Base interactions energy: -427.676 where: short stacking energy: -159.026 Base-Backbone interact. energy: -0.122 local terms energy: -154.111015 where: bonds (distance) C4'-P energy: -26.458 bonds (distance) P-C4' energy: -22.233 flat angles C4'-P-C4' energy: -33.976 flat angles P-C4'-P energy: -21.973 tors. eta vs tors. theta energy: -49.471 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -584.541818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.541818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.869808 (E_RNA) where: Base-Base interactions energy: -427.503 where: short stacking energy: -163.319 Base-Backbone interact. energy: -0.061 local terms energy: -157.305606 where: bonds (distance) C4'-P energy: -22.783 bonds (distance) P-C4' energy: -27.191 flat angles C4'-P-C4' energy: -30.676 flat angles P-C4'-P energy: -26.088 tors. eta vs tors. theta energy: -50.566 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: 6, replica: 7 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -558.166063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.166063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.604920 (E_RNA) where: Base-Base interactions energy: -410.829 where: short stacking energy: -159.044 Base-Backbone interact. energy: -0.003 local terms energy: -148.402387 where: bonds (distance) C4'-P energy: -24.901 bonds (distance) P-C4' energy: -21.483 flat angles C4'-P-C4' energy: -31.615 flat angles P-C4'-P energy: -21.783 tors. eta vs tors. theta energy: -48.620 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.629 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -564.670990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.670990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.275521 (E_RNA) where: Base-Base interactions energy: -416.006 where: short stacking energy: -163.068 Base-Backbone interact. energy: -0.001 local terms energy: -149.267921 where: bonds (distance) C4'-P energy: -19.074 bonds (distance) P-C4' energy: -24.533 flat angles C4'-P-C4' energy: -30.711 flat angles P-C4'-P energy: -23.860 tors. eta vs tors. theta energy: -51.091 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -551.667829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.667829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.893771 (E_RNA) where: Base-Base interactions energy: -406.458 where: short stacking energy: -158.171 Base-Backbone interact. energy: -0.003 local terms energy: -145.433103 where: bonds (distance) C4'-P energy: -17.553 bonds (distance) P-C4' energy: -24.853 flat angles C4'-P-C4' energy: -32.136 flat angles P-C4'-P energy: -23.668 tors. eta vs tors. theta energy: -47.223 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: 10 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -540.717097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.717097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.920499 (E_RNA) where: Base-Base interactions energy: -391.676 where: short stacking energy: -149.965 Base-Backbone interact. energy: -0.158 local terms energy: -149.087338 where: bonds (distance) C4'-P energy: -24.240 bonds (distance) P-C4' energy: -27.313 flat angles C4'-P-C4' energy: -28.370 flat angles P-C4'-P energy: -22.840 tors. eta vs tors. theta energy: -46.325 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -466.876743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.876743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.666773 (E_RNA) where: Base-Base interactions energy: -354.239 where: short stacking energy: -134.802 Base-Backbone interact. energy: -0.003 local terms energy: -138.673668 where: bonds (distance) C4'-P energy: -20.028 bonds (distance) P-C4' energy: -27.599 flat angles C4'-P-C4' energy: -28.253 flat angles P-C4'-P energy: -17.027 tors. eta vs tors. theta energy: -45.767 Dist. restrs. and SS energy: 25.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.250 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -603.122445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.122445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.221802 (E_RNA) where: Base-Base interactions energy: -436.770 where: short stacking energy: -167.122 Base-Backbone interact. energy: -0.001 local terms energy: -166.450137 where: bonds (distance) C4'-P energy: -22.330 bonds (distance) P-C4' energy: -30.704 flat angles C4'-P-C4' energy: -34.880 flat angles P-C4'-P energy: -27.405 tors. eta vs tors. theta energy: -51.132 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: 8 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -594.923338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.923338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.517899 (E_RNA) where: Base-Base interactions energy: -425.466 where: short stacking energy: -163.941 Base-Backbone interact. energy: -0.003 local terms energy: -170.049743 where: bonds (distance) C4'-P energy: -29.860 bonds (distance) P-C4' energy: -29.932 flat angles C4'-P-C4' energy: -32.584 flat angles P-C4'-P energy: -26.604 tors. eta vs tors. theta energy: -51.070 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -584.363946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.363946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.526729 (E_RNA) where: Base-Base interactions energy: -429.931 where: short stacking energy: -166.939 Base-Backbone interact. energy: -0.001 local terms energy: -154.595483 where: bonds (distance) C4'-P energy: -26.765 bonds (distance) P-C4' energy: -23.491 flat angles C4'-P-C4' energy: -31.940 flat angles P-C4'-P energy: -24.491 tors. eta vs tors. theta energy: -47.908 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: 4, replica: 2 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -575.348931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.348931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.455588 (E_RNA) where: Base-Base interactions energy: -413.834 where: short stacking energy: -153.530 Base-Backbone interact. energy: -0.014 local terms energy: -161.704859 where: bonds (distance) C4'-P energy: -27.589 bonds (distance) P-C4' energy: -26.294 flat angles C4'-P-C4' energy: -34.724 flat angles P-C4'-P energy: -22.941 tors. eta vs tors. theta energy: -50.157 Dist. restrs. and SS energy: 0.107 (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: 6 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -581.002549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.002549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.352928 (E_RNA) where: Base-Base interactions energy: -428.075 where: short stacking energy: -165.749 Base-Backbone interact. energy: -0.003 local terms energy: -153.275060 where: bonds (distance) C4'-P energy: -29.043 bonds (distance) P-C4' energy: -21.913 flat angles C4'-P-C4' energy: -30.683 flat angles P-C4'-P energy: -22.862 tors. eta vs tors. theta energy: -48.773 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: 150 Temperature: 1.150000 Total energy: -557.334600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.334600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.567771 (E_RNA) where: Base-Base interactions energy: -416.939 where: short stacking energy: -156.635 Base-Backbone interact. energy: -0.161 local terms energy: -140.717697 where: bonds (distance) C4'-P energy: -16.162 bonds (distance) P-C4' energy: -27.267 flat angles C4'-P-C4' energy: -26.360 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: -48.703 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.250 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -539.189140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.189140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.413551 (E_RNA) where: Base-Base interactions energy: -386.154 where: short stacking energy: -145.052 Base-Backbone interact. energy: -0.005 local terms energy: -153.254065 where: bonds (distance) C4'-P energy: -26.280 bonds (distance) P-C4' energy: -31.270 flat angles C4'-P-C4' energy: -27.835 flat angles P-C4'-P energy: -22.288 tors. eta vs tors. theta energy: -45.581 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: 1 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -553.363346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.363346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.601611 (E_RNA) where: Base-Base interactions energy: -399.226 where: short stacking energy: -153.042 Base-Backbone interact. energy: -0.000 local terms energy: -154.375511 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -21.556 flat angles C4'-P-C4' energy: -31.039 flat angles P-C4'-P energy: -26.026 tors. eta vs tors. theta energy: -50.881 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -542.042262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.042262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.316413 (E_RNA) where: Base-Base interactions energy: -401.973 where: short stacking energy: -148.663 Base-Backbone interact. energy: -0.008 local terms energy: -140.334933 where: bonds (distance) C4'-P energy: -23.249 bonds (distance) P-C4' energy: -19.677 flat angles C4'-P-C4' energy: -25.478 flat angles P-C4'-P energy: -23.019 tors. eta vs tors. theta energy: -48.912 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: 3 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -466.618517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.618517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.717901 (E_RNA) where: Base-Base interactions energy: -365.484 where: short stacking energy: -146.057 Base-Backbone interact. energy: -0.001 local terms energy: -126.232350 where: bonds (distance) C4'-P energy: -21.697 bonds (distance) P-C4' energy: -21.088 flat angles C4'-P-C4' energy: -27.126 flat angles P-C4'-P energy: -9.334 tors. eta vs tors. theta energy: -46.987 Dist. restrs. and SS energy: 25.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -603.693743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.693743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.930051 (E_RNA) where: Base-Base interactions energy: -432.714 where: short stacking energy: -168.564 Base-Backbone interact. energy: -0.000 local terms energy: -171.233069 where: bonds (distance) C4'-P energy: -27.648 bonds (distance) P-C4' energy: -31.273 flat angles C4'-P-C4' energy: -35.742 flat angles P-C4'-P energy: -23.987 tors. eta vs tors. theta energy: -52.583 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -590.256961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.256961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.741678 (E_RNA) where: Base-Base interactions energy: -428.048 where: short stacking energy: -168.007 Base-Backbone interact. energy: -0.001 local terms energy: -162.693004 where: bonds (distance) C4'-P energy: -26.429 bonds (distance) P-C4' energy: -31.548 flat angles C4'-P-C4' energy: -32.084 flat angles P-C4'-P energy: -22.778 tors. eta vs tors. theta energy: -49.855 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: 9 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -586.259979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.259979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.618783 (E_RNA) where: Base-Base interactions energy: -421.525 where: short stacking energy: -161.164 Base-Backbone interact. energy: -0.001 local terms energy: -165.092076 where: bonds (distance) C4'-P energy: -26.469 bonds (distance) P-C4' energy: -29.836 flat angles C4'-P-C4' energy: -32.556 flat angles P-C4'-P energy: -26.444 tors. eta vs tors. theta energy: -49.787 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -575.471779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.471779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.669058 (E_RNA) where: Base-Base interactions energy: -419.117 where: short stacking energy: -166.245 Base-Backbone interact. energy: -0.001 local terms energy: -156.551040 where: bonds (distance) C4'-P energy: -21.318 bonds (distance) P-C4' energy: -34.318 flat angles C4'-P-C4' energy: -32.465 flat angles P-C4'-P energy: -18.606 tors. eta vs tors. theta energy: -49.843 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -569.931616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.931616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.325272 (E_RNA) where: Base-Base interactions energy: -406.429 where: short stacking energy: -155.376 Base-Backbone interact. energy: -0.001 local terms energy: -163.896711 where: bonds (distance) C4'-P energy: -25.633 bonds (distance) P-C4' energy: -31.652 flat angles C4'-P-C4' energy: -33.191 flat angles P-C4'-P energy: -24.360 tors. eta vs tors. theta energy: -49.061 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -554.443492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.443492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.884639 (E_RNA) where: Base-Base interactions energy: -413.883 where: short stacking energy: -159.655 Base-Backbone interact. energy: -0.007 local terms energy: -142.333109 where: bonds (distance) C4'-P energy: -26.056 bonds (distance) P-C4' energy: -20.920 flat angles C4'-P-C4' energy: -28.323 flat angles P-C4'-P energy: -19.990 tors. eta vs tors. theta energy: -47.044 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.338 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -548.880700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.880700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.397322 (E_RNA) where: Base-Base interactions energy: -405.995 where: short stacking energy: -153.660 Base-Backbone interact. energy: -0.006 local terms energy: -143.396385 where: bonds (distance) C4'-P energy: -25.374 bonds (distance) P-C4' energy: -28.494 flat angles C4'-P-C4' energy: -25.002 flat angles P-C4'-P energy: -17.675 tors. eta vs tors. theta energy: -46.852 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: 8, replica: 10 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -536.967637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.967637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.162768 (E_RNA) where: Base-Base interactions energy: -387.320 where: short stacking energy: -150.832 Base-Backbone interact. energy: -0.002 local terms energy: -149.840452 where: bonds (distance) C4'-P energy: -23.015 bonds (distance) P-C4' energy: -22.107 flat angles C4'-P-C4' energy: -31.942 flat angles P-C4'-P energy: -24.900 tors. eta vs tors. theta energy: -47.876 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: 9, replica: 1 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -542.112906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.112906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.379926 (E_RNA) where: Base-Base interactions energy: -409.095 where: short stacking energy: -157.005 Base-Backbone interact. energy: -0.007 local terms energy: -133.277719 where: bonds (distance) C4'-P energy: -20.157 bonds (distance) P-C4' energy: -21.221 flat angles C4'-P-C4' energy: -23.578 flat angles P-C4'-P energy: -21.689 tors. eta vs tors. theta energy: -46.633 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -453.197692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.197692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.558123 (E_RNA) where: Base-Base interactions energy: -359.885 where: short stacking energy: -136.450 Base-Backbone interact. energy: -0.477 local terms energy: -116.196135 where: bonds (distance) C4'-P energy: -17.032 bonds (distance) P-C4' energy: -15.413 flat angles C4'-P-C4' energy: -27.460 flat angles P-C4'-P energy: -16.530 tors. eta vs tors. theta energy: -39.761 Dist. restrs. and SS energy: 23.360 (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: 8 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -602.150235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.150235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.315703 (E_RNA) where: Base-Base interactions energy: -438.031 where: short stacking energy: -170.666 Base-Backbone interact. energy: -0.001 local terms energy: -164.284080 where: bonds (distance) C4'-P energy: -25.275 bonds (distance) P-C4' energy: -28.681 flat angles C4'-P-C4' energy: -34.119 flat angles P-C4'-P energy: -23.591 tors. eta vs tors. theta energy: -52.618 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -594.060274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.060274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.424161 (E_RNA) where: Base-Base interactions energy: -429.318 where: short stacking energy: -163.896 Base-Backbone interact. energy: -0.001 local terms energy: -165.105573 where: bonds (distance) C4'-P energy: -32.975 bonds (distance) P-C4' energy: -28.824 flat angles C4'-P-C4' energy: -30.349 flat angles P-C4'-P energy: -23.025 tors. eta vs tors. theta energy: -49.932 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -595.008100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.008100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.596179 (E_RNA) where: Base-Base interactions energy: -424.277 where: short stacking energy: -166.660 Base-Backbone interact. energy: -0.001 local terms energy: -171.317536 where: bonds (distance) C4'-P energy: -29.270 bonds (distance) P-C4' energy: -30.258 flat angles C4'-P-C4' energy: -33.698 flat angles P-C4'-P energy: -25.491 tors. eta vs tors. theta energy: -52.601 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -577.370209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.370209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.832904 (E_RNA) where: Base-Base interactions energy: -425.495 where: short stacking energy: -165.215 Base-Backbone interact. energy: -0.001 local terms energy: -152.336855 where: bonds (distance) C4'-P energy: -19.652 bonds (distance) P-C4' energy: -24.488 flat angles C4'-P-C4' energy: -32.882 flat angles P-C4'-P energy: -24.424 tors. eta vs tors. theta energy: -50.892 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -578.509856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.509856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.924306 (E_RNA) where: Base-Base interactions energy: -416.269 where: short stacking energy: -156.990 Base-Backbone interact. energy: -0.001 local terms energy: -162.654215 where: bonds (distance) C4'-P energy: -27.821 bonds (distance) P-C4' energy: -26.753 flat angles C4'-P-C4' energy: -34.672 flat angles P-C4'-P energy: -22.563 tors. eta vs tors. theta energy: -50.845 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: 7 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -548.583875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.583875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.081041 (E_RNA) where: Base-Base interactions energy: -403.736 where: short stacking energy: -154.291 Base-Backbone interact. energy: -0.027 local terms energy: -145.318136 where: bonds (distance) C4'-P energy: -17.785 bonds (distance) P-C4' energy: -29.187 flat angles C4'-P-C4' energy: -29.206 flat angles P-C4'-P energy: -21.415 tors. eta vs tors. theta energy: -47.725 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -553.715492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.715492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.563532 (E_RNA) where: Base-Base interactions energy: -408.243 where: short stacking energy: -158.502 Base-Backbone interact. energy: -0.589 local terms energy: -145.731039 where: bonds (distance) C4'-P energy: -20.144 bonds (distance) P-C4' energy: -28.737 flat angles C4'-P-C4' energy: -30.125 flat angles P-C4'-P energy: -19.937 tors. eta vs tors. theta energy: -46.787 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -536.477314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.477314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.276340 (E_RNA) where: Base-Base interactions energy: -380.260 where: short stacking energy: -144.861 Base-Backbone interact. energy: -0.001 local terms energy: -157.015324 where: bonds (distance) C4'-P energy: -22.301 bonds (distance) P-C4' energy: -31.051 flat angles C4'-P-C4' energy: -32.967 flat angles P-C4'-P energy: -23.472 tors. eta vs tors. theta energy: -47.225 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -542.299104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.299104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.119444 (E_RNA) where: Base-Base interactions energy: -398.838 where: short stacking energy: -153.859 Base-Backbone interact. energy: 2.177 local terms energy: -146.458198 where: bonds (distance) C4'-P energy: -24.885 bonds (distance) P-C4' energy: -24.019 flat angles C4'-P-C4' energy: -29.599 flat angles P-C4'-P energy: -21.870 tors. eta vs tors. theta energy: -46.084 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -448.189641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.189641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.062415 (E_RNA) where: Base-Base interactions energy: -342.884 where: short stacking energy: -142.196 Base-Backbone interact. energy: -0.299 local terms energy: -134.020806 where: bonds (distance) C4'-P energy: -25.386 bonds (distance) P-C4' energy: -20.702 flat angles C4'-P-C4' energy: -28.815 flat angles P-C4'-P energy: -16.991 tors. eta vs tors. theta energy: -42.127 Dist. restrs. and SS energy: 28.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -598.943645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.943645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.201801 (E_RNA) where: Base-Base interactions energy: -435.760 where: short stacking energy: -167.799 Base-Backbone interact. energy: -0.001 local terms energy: -163.441140 where: bonds (distance) C4'-P energy: -26.112 bonds (distance) P-C4' energy: -26.323 flat angles C4'-P-C4' energy: -33.123 flat angles P-C4'-P energy: -25.802 tors. eta vs tors. theta energy: -52.081 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -594.019787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.019787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.329004 (E_RNA) where: Base-Base interactions energy: -426.044 where: short stacking energy: -162.999 Base-Backbone interact. energy: -0.001 local terms energy: -168.284804 where: bonds (distance) C4'-P energy: -31.607 bonds (distance) P-C4' energy: -30.042 flat angles C4'-P-C4' energy: -30.484 flat angles P-C4'-P energy: -23.639 tors. eta vs tors. theta energy: -52.513 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: 6 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -592.198588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.198588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.364232 (E_RNA) where: Base-Base interactions energy: -431.865 where: short stacking energy: -163.810 Base-Backbone interact. energy: 0.650 local terms energy: -161.149579 where: bonds (distance) C4'-P energy: -27.404 bonds (distance) P-C4' energy: -29.826 flat angles C4'-P-C4' energy: -31.819 flat angles P-C4'-P energy: -21.582 tors. eta vs tors. theta energy: -50.520 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: 9 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -574.565496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.565496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.716988 (E_RNA) where: Base-Base interactions energy: -416.295 where: short stacking energy: -162.041 Base-Backbone interact. energy: -0.003 local terms energy: -159.418997 where: bonds (distance) C4'-P energy: -23.951 bonds (distance) P-C4' energy: -30.929 flat angles C4'-P-C4' energy: -29.997 flat angles P-C4'-P energy: -26.420 tors. eta vs tors. theta energy: -48.123 Dist. restrs. and SS energy: 0.151 (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: 2 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -565.159624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.159624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.782899 (E_RNA) where: Base-Base interactions energy: -408.400 where: short stacking energy: -158.385 Base-Backbone interact. energy: -0.003 local terms energy: -157.380158 where: bonds (distance) C4'-P energy: -28.320 bonds (distance) P-C4' energy: -27.684 flat angles C4'-P-C4' energy: -30.479 flat angles P-C4'-P energy: -21.879 tors. eta vs tors. theta energy: -49.017 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -559.235207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.235207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.456197 (E_RNA) where: Base-Base interactions energy: -407.018 where: short stacking energy: -151.339 Base-Backbone interact. energy: -0.003 local terms energy: -152.435160 where: bonds (distance) C4'-P energy: -23.601 bonds (distance) P-C4' energy: -25.956 flat angles C4'-P-C4' energy: -28.000 flat angles P-C4'-P energy: -25.786 tors. eta vs tors. theta energy: -49.093 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: 7 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -545.288072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.288072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.379678 (E_RNA) where: Base-Base interactions energy: -405.337 where: short stacking energy: -150.594 Base-Backbone interact. energy: -0.001 local terms energy: -140.949323 where: bonds (distance) C4'-P energy: -15.222 bonds (distance) P-C4' energy: -22.680 flat angles C4'-P-C4' energy: -32.638 flat angles P-C4'-P energy: -21.256 tors. eta vs tors. theta energy: -49.153 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.908 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -553.128731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.128731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.453233 (E_RNA) where: Base-Base interactions energy: -406.860 where: short stacking energy: -153.548 Base-Backbone interact. energy: 0.095 local terms energy: -146.687688 where: bonds (distance) C4'-P energy: -19.748 bonds (distance) P-C4' energy: -30.428 flat angles C4'-P-C4' energy: -27.851 flat angles P-C4'-P energy: -20.365 tors. eta vs tors. theta energy: -48.297 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: 1 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -544.849387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.849387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.295063 (E_RNA) where: Base-Base interactions energy: -407.051 where: short stacking energy: -153.276 Base-Backbone interact. energy: -0.494 local terms energy: -137.749944 where: bonds (distance) C4'-P energy: -21.311 bonds (distance) P-C4' energy: -20.648 flat angles C4'-P-C4' energy: -29.708 flat angles P-C4'-P energy: -19.538 tors. eta vs tors. theta energy: -46.544 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: 3 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -452.190766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.190766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.149840 (E_RNA) where: Base-Base interactions energy: -344.093 where: short stacking energy: -127.747 Base-Backbone interact. energy: -0.157 local terms energy: -134.271778 where: bonds (distance) C4'-P energy: -26.959 bonds (distance) P-C4' energy: -23.268 flat angles C4'-P-C4' energy: -21.961 flat angles P-C4'-P energy: -12.794 tors. eta vs tors. theta energy: -49.290 Dist. restrs. and SS energy: 24.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.372 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -596.957929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.957929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.318138 (E_RNA) where: Base-Base interactions energy: -434.092 where: short stacking energy: -169.299 Base-Backbone interact. energy: -0.002 local terms energy: -163.224315 where: bonds (distance) C4'-P energy: -27.292 bonds (distance) P-C4' energy: -26.275 flat angles C4'-P-C4' energy: -32.507 flat angles P-C4'-P energy: -25.278 tors. eta vs tors. theta energy: -51.873 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: 154 Temperature: 0.950000 Total energy: -590.505022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.505022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.728321 (E_RNA) where: Base-Base interactions energy: -434.738 where: short stacking energy: -168.720 Base-Backbone interact. energy: -0.001 local terms energy: -155.989270 where: bonds (distance) C4'-P energy: -28.852 bonds (distance) P-C4' energy: -28.892 flat angles C4'-P-C4' energy: -30.405 flat angles P-C4'-P energy: -17.367 tors. eta vs tors. theta energy: -50.474 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -579.304442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.304442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.754237 (E_RNA) where: Base-Base interactions energy: -420.705 where: short stacking energy: -160.290 Base-Backbone interact. energy: 0.086 local terms energy: -159.135231 where: bonds (distance) C4'-P energy: -23.415 bonds (distance) P-C4' energy: -31.193 flat angles C4'-P-C4' energy: -31.528 flat angles P-C4'-P energy: -21.952 tors. eta vs tors. theta energy: -51.048 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -581.203895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.203895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.439255 (E_RNA) where: Base-Base interactions energy: -424.461 where: short stacking energy: -158.508 Base-Backbone interact. energy: -0.002 local terms energy: -157.001887 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -25.184 flat angles C4'-P-C4' energy: -30.221 flat angles P-C4'-P energy: -24.817 tors. eta vs tors. theta energy: -52.391 Dist. restrs. and SS energy: 0.235 (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: 2 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -590.059355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.059355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.181640 (E_RNA) where: Base-Base interactions energy: -422.650 where: short stacking energy: -165.208 Base-Backbone interact. energy: -0.000 local terms energy: -167.531296 where: bonds (distance) C4'-P energy: -31.480 bonds (distance) P-C4' energy: -29.921 flat angles C4'-P-C4' energy: -32.280 flat angles P-C4'-P energy: -22.698 tors. eta vs tors. theta energy: -51.153 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -568.089676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.089676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.543707 (E_RNA) where: Base-Base interactions energy: -416.648 where: short stacking energy: -157.014 Base-Backbone interact. energy: -0.043 local terms energy: -151.852843 where: bonds (distance) C4'-P energy: -18.067 bonds (distance) P-C4' energy: -27.945 flat angles C4'-P-C4' energy: -32.116 flat angles P-C4'-P energy: -26.060 tors. eta vs tors. theta energy: -47.664 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: 7, replica: 10 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -549.202102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.202102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.368074 (E_RNA) where: Base-Base interactions energy: -402.815 where: short stacking energy: -155.836 Base-Backbone interact. energy: -0.240 local terms energy: -147.312751 where: bonds (distance) C4'-P energy: -22.028 bonds (distance) P-C4' energy: -23.833 flat angles C4'-P-C4' energy: -30.874 flat angles P-C4'-P energy: -20.657 tors. eta vs tors. theta energy: -49.920 Dist. restrs. and SS energy: 1.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -543.910394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.910394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.639737 (E_RNA) where: Base-Base interactions energy: -404.120 where: short stacking energy: -152.977 Base-Backbone interact. energy: -0.025 local terms energy: -140.937417 where: bonds (distance) C4'-P energy: -15.283 bonds (distance) P-C4' energy: -20.949 flat angles C4'-P-C4' energy: -33.178 flat angles P-C4'-P energy: -22.126 tors. eta vs tors. theta energy: -49.401 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.443 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -542.403212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.403212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.570639 (E_RNA) where: Base-Base interactions energy: -405.811 where: short stacking energy: -150.656 Base-Backbone interact. energy: -0.003 local terms energy: -136.756944 where: bonds (distance) C4'-P energy: -17.989 bonds (distance) P-C4' energy: -18.640 flat angles C4'-P-C4' energy: -28.146 flat angles P-C4'-P energy: -22.893 tors. eta vs tors. theta energy: -49.089 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: 10, replica: 3 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -474.898328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.898328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.043693 (E_RNA) where: Base-Base interactions energy: -371.836 where: short stacking energy: -150.633 Base-Backbone interact. energy: -0.005 local terms energy: -129.203131 where: bonds (distance) C4'-P energy: -17.676 bonds (distance) P-C4' energy: -17.669 flat angles C4'-P-C4' energy: -27.888 flat angles P-C4'-P energy: -20.245 tors. eta vs tors. theta energy: -45.725 Dist. restrs. and SS energy: 26.145 (S_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: 155 Temperature: 0.900000 Total energy: -592.084499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.084499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.400521 (E_RNA) where: Base-Base interactions energy: -431.163 where: short stacking energy: -167.032 Base-Backbone interact. energy: -0.012 local terms energy: -161.225232 where: bonds (distance) C4'-P energy: -23.638 bonds (distance) P-C4' energy: -32.563 flat angles C4'-P-C4' energy: -32.437 flat angles P-C4'-P energy: -23.041 tors. eta vs tors. theta energy: -49.547 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -588.966488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.966488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.065420 (E_RNA) where: Base-Base interactions energy: -423.757 where: short stacking energy: -161.825 Base-Backbone interact. energy: -0.000 local terms energy: -165.307572 where: bonds (distance) C4'-P energy: -26.966 bonds (distance) P-C4' energy: -31.206 flat angles C4'-P-C4' energy: -34.607 flat angles P-C4'-P energy: -23.943 tors. eta vs tors. theta energy: -48.586 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -585.165455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.165455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.349939 (E_RNA) where: Base-Base interactions energy: -426.697 where: short stacking energy: -169.126 Base-Backbone interact. energy: -0.002 local terms energy: -158.649975 where: bonds (distance) C4'-P energy: -29.011 bonds (distance) P-C4' energy: -26.116 flat angles C4'-P-C4' energy: -31.573 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -49.088 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: 9 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -585.021857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.021857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.217969 (E_RNA) where: Base-Base interactions energy: -424.294 where: short stacking energy: -164.746 Base-Backbone interact. energy: -0.004 local terms energy: -162.773159 where: bonds (distance) C4'-P energy: -29.261 bonds (distance) P-C4' energy: -29.621 flat angles C4'-P-C4' energy: -27.854 flat angles P-C4'-P energy: -25.968 tors. eta vs tors. theta energy: -50.069 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.853 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -570.937898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.937898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.078717 (E_RNA) where: Base-Base interactions energy: -407.325 where: short stacking energy: -156.173 Base-Backbone interact. energy: -0.001 local terms energy: -163.753295 where: bonds (distance) C4'-P energy: -22.393 bonds (distance) P-C4' energy: -29.453 flat angles C4'-P-C4' energy: -35.573 flat angles P-C4'-P energy: -25.440 tors. eta vs tors. theta energy: -50.894 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: 4 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -565.307269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.307269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.588973 (E_RNA) where: Base-Base interactions energy: -417.498 where: short stacking energy: -164.175 Base-Backbone interact. energy: -0.001 local terms energy: -148.089733 where: bonds (distance) C4'-P energy: -21.536 bonds (distance) P-C4' energy: -27.942 flat angles C4'-P-C4' energy: -24.699 flat angles P-C4'-P energy: -22.542 tors. eta vs tors. theta energy: -51.371 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: 155 Temperature: 1.200000 Total energy: -550.267496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.267496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.436426 (E_RNA) where: Base-Base interactions energy: -408.150 where: short stacking energy: -156.019 Base-Backbone interact. energy: -0.025 local terms energy: -142.261943 where: bonds (distance) C4'-P energy: -23.297 bonds (distance) P-C4' energy: -23.244 flat angles C4'-P-C4' energy: -30.681 flat angles P-C4'-P energy: -17.052 tors. eta vs tors. theta energy: -47.988 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -559.568115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.568115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.487391 (E_RNA) where: Base-Base interactions energy: -401.500 where: short stacking energy: -152.209 Base-Backbone interact. energy: -0.001 local terms energy: -158.987198 where: bonds (distance) C4'-P energy: -24.856 bonds (distance) P-C4' energy: -30.110 flat angles C4'-P-C4' energy: -29.276 flat angles P-C4'-P energy: -25.792 tors. eta vs tors. theta energy: -48.952 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -531.303804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.303804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.806736 (E_RNA) where: Base-Base interactions energy: -391.154 where: short stacking energy: -150.561 Base-Backbone interact. energy: 0.683 local terms energy: -142.694116 where: bonds (distance) C4'-P energy: -26.931 bonds (distance) P-C4' energy: -23.090 flat angles C4'-P-C4' energy: -24.081 flat angles P-C4'-P energy: -20.067 tors. eta vs tors. theta energy: -48.524 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.358 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -479.478501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.478501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.940456 (E_RNA) where: Base-Base interactions energy: -376.373 where: short stacking energy: -149.319 Base-Backbone interact. energy: -0.123 local terms energy: -128.444366 where: bonds (distance) C4'-P energy: -19.755 bonds (distance) P-C4' energy: -12.880 flat angles C4'-P-C4' energy: -25.327 flat angles P-C4'-P energy: -24.598 tors. eta vs tors. theta energy: -45.884 Dist. restrs. and SS energy: 25.462 (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: 6 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -605.083789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.083789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.229649 (E_RNA) where: Base-Base interactions energy: -440.970 where: short stacking energy: -169.105 Base-Backbone interact. energy: -0.000 local terms energy: -164.259651 where: bonds (distance) C4'-P energy: -27.390 bonds (distance) P-C4' energy: -26.390 flat angles C4'-P-C4' energy: -35.073 flat angles P-C4'-P energy: -23.393 tors. eta vs tors. theta energy: -52.013 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -592.685429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.685429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.920996 (E_RNA) where: Base-Base interactions energy: -434.070 where: short stacking energy: -167.410 Base-Backbone interact. energy: -0.634 local terms energy: -159.539421 where: bonds (distance) C4'-P energy: -30.891 bonds (distance) P-C4' energy: -19.602 flat angles C4'-P-C4' energy: -32.210 flat angles P-C4'-P energy: -26.606 tors. eta vs tors. theta energy: -50.231 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.322 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -583.016950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.016950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.346837 (E_RNA) where: Base-Base interactions energy: -419.495 where: short stacking energy: -157.285 Base-Backbone interact. energy: -0.002 local terms energy: -164.395312 where: bonds (distance) C4'-P energy: -28.868 bonds (distance) P-C4' energy: -31.010 flat angles C4'-P-C4' energy: -30.715 flat angles P-C4'-P energy: -25.271 tors. eta vs tors. theta energy: -48.533 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.545 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -579.906540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.906540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.220171 (E_RNA) where: Base-Base interactions energy: -422.722 where: short stacking energy: -157.641 Base-Backbone interact. energy: -0.003 local terms energy: -157.495082 where: bonds (distance) C4'-P energy: -30.796 bonds (distance) P-C4' energy: -27.882 flat angles C4'-P-C4' energy: -26.707 flat angles P-C4'-P energy: -23.811 tors. eta vs tors. theta energy: -48.299 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: 4 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -578.862829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.862829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.986798 (E_RNA) where: Base-Base interactions energy: -436.737 where: short stacking energy: -165.429 Base-Backbone interact. energy: -0.002 local terms energy: -142.247327 where: bonds (distance) C4'-P energy: -19.131 bonds (distance) P-C4' energy: -17.808 flat angles C4'-P-C4' energy: -32.102 flat angles P-C4'-P energy: -21.570 tors. eta vs tors. theta energy: -51.636 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -561.113534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.113534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.339468 (E_RNA) where: Base-Base interactions energy: -402.105 where: short stacking energy: -152.096 Base-Backbone interact. energy: -0.004 local terms energy: -159.532669 where: bonds (distance) C4'-P energy: -23.563 bonds (distance) P-C4' energy: -32.750 flat angles C4'-P-C4' energy: -32.042 flat angles P-C4'-P energy: -23.439 tors. eta vs tors. theta energy: -47.738 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.302 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -563.272472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.272472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.428155 (E_RNA) where: Base-Base interactions energy: -408.999 where: short stacking energy: -161.447 Base-Backbone interact. energy: -0.001 local terms energy: -155.428450 where: bonds (distance) C4'-P energy: -21.957 bonds (distance) P-C4' energy: -25.717 flat angles C4'-P-C4' energy: -30.205 flat angles P-C4'-P energy: -26.269 tors. eta vs tors. theta energy: -51.280 Dist. restrs. and SS energy: 1.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -552.818396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.818396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.129475 (E_RNA) where: Base-Base interactions energy: -410.985 where: short stacking energy: -155.729 Base-Backbone interact. energy: -0.022 local terms energy: -142.121965 where: bonds (distance) C4'-P energy: -25.845 bonds (distance) P-C4' energy: -19.083 flat angles C4'-P-C4' energy: -31.378 flat angles P-C4'-P energy: -17.827 tors. eta vs tors. theta energy: -47.988 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: 7 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -527.889056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.889056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.321552 (E_RNA) where: Base-Base interactions energy: -396.523 where: short stacking energy: -143.650 Base-Backbone interact. energy: -0.122 local terms energy: -133.301977 where: bonds (distance) C4'-P energy: -20.895 bonds (distance) P-C4' energy: -23.423 flat angles C4'-P-C4' energy: -20.463 flat angles P-C4'-P energy: -20.385 tors. eta vs tors. theta energy: -48.136 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.625 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -471.153314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.153314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.866008 (E_RNA) where: Base-Base interactions energy: -370.330 where: short stacking energy: -144.522 Base-Backbone interact. energy: 0.228 local terms energy: -128.764063 where: bonds (distance) C4'-P energy: -16.005 bonds (distance) P-C4' energy: -26.303 flat angles C4'-P-C4' energy: -29.473 flat angles P-C4'-P energy: -13.401 tors. eta vs tors. theta energy: -43.583 Dist. restrs. and SS energy: 27.713 (S_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: -597.958285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.958285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.126455 (E_RNA) where: Base-Base interactions energy: -430.356 where: short stacking energy: -162.896 Base-Backbone interact. energy: -0.043 local terms energy: -167.727851 where: bonds (distance) C4'-P energy: -26.517 bonds (distance) P-C4' energy: -28.115 flat angles C4'-P-C4' energy: -32.219 flat angles P-C4'-P energy: -28.145 tors. eta vs tors. theta energy: -52.731 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: 9 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -586.492441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.492441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.692636 (E_RNA) where: Base-Base interactions energy: -422.789 where: short stacking energy: -160.143 Base-Backbone interact. energy: -0.010 local terms energy: -164.825349 where: bonds (distance) C4'-P energy: -27.915 bonds (distance) P-C4' energy: -28.980 flat angles C4'-P-C4' energy: -33.407 flat angles P-C4'-P energy: -24.664 tors. eta vs tors. theta energy: -49.859 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.932 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -584.803963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.803963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.927605 (E_RNA) where: Base-Base interactions energy: -428.680 where: short stacking energy: -168.915 Base-Backbone interact. energy: -0.002 local terms energy: -156.245558 where: bonds (distance) C4'-P energy: -27.231 bonds (distance) P-C4' energy: -24.045 flat angles C4'-P-C4' energy: -35.165 flat angles P-C4'-P energy: -21.208 tors. eta vs tors. theta energy: -48.597 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -580.302972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.302972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.678832 (E_RNA) where: Base-Base interactions energy: -421.285 where: short stacking energy: -165.609 Base-Backbone interact. energy: -0.042 local terms energy: -159.352500 where: bonds (distance) C4'-P energy: -24.761 bonds (distance) P-C4' energy: -29.189 flat angles C4'-P-C4' energy: -29.445 flat angles P-C4'-P energy: -26.516 tors. eta vs tors. theta energy: -49.442 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -574.432465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.432465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.144831 (E_RNA) where: Base-Base interactions energy: -421.799 where: short stacking energy: -166.617 Base-Backbone interact. energy: -0.004 local terms energy: -153.341548 where: bonds (distance) C4'-P energy: -24.008 bonds (distance) P-C4' energy: -26.779 flat angles C4'-P-C4' energy: -29.596 flat angles P-C4'-P energy: -24.610 tors. eta vs tors. theta energy: -48.348 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: 6, replica: 1 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -568.624518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.624518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.773525 (E_RNA) where: Base-Base interactions energy: -413.553 where: short stacking energy: -160.857 Base-Backbone interact. energy: -0.238 local terms energy: -157.071365 where: bonds (distance) C4'-P energy: -30.147 bonds (distance) P-C4' energy: -23.306 flat angles C4'-P-C4' energy: -27.411 flat angles P-C4'-P energy: -24.820 tors. eta vs tors. theta energy: -51.388 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.089 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -563.792579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.792579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.164238 (E_RNA) where: Base-Base interactions energy: -408.091 where: short stacking energy: -156.264 Base-Backbone interact. energy: 0.444 local terms energy: -156.516798 where: bonds (distance) C4'-P energy: -31.592 bonds (distance) P-C4' energy: -27.969 flat angles C4'-P-C4' energy: -28.642 flat angles P-C4'-P energy: -24.390 tors. eta vs tors. theta energy: -43.924 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: 157 Temperature: 1.250000 Total energy: -544.936405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.936405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.283424 (E_RNA) where: Base-Base interactions energy: -413.182 where: short stacking energy: -159.803 Base-Backbone interact. energy: -0.002 local terms energy: -132.099070 where: bonds (distance) C4'-P energy: -22.336 bonds (distance) P-C4' energy: -17.763 flat angles C4'-P-C4' energy: -29.203 flat angles P-C4'-P energy: -17.301 tors. eta vs tors. theta energy: -45.496 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -530.309963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.309963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.924648 (E_RNA) where: Base-Base interactions energy: -387.156 where: short stacking energy: -144.138 Base-Backbone interact. energy: -0.031 local terms energy: -143.738009 where: bonds (distance) C4'-P energy: -19.717 bonds (distance) P-C4' energy: -25.500 flat angles C4'-P-C4' energy: -30.020 flat angles P-C4'-P energy: -20.533 tors. eta vs tors. theta energy: -47.968 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -466.030839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.030839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.428934 (E_RNA) where: Base-Base interactions energy: -353.071 where: short stacking energy: -141.607 Base-Backbone interact. energy: -0.003 local terms energy: -136.355350 where: bonds (distance) C4'-P energy: -23.904 bonds (distance) P-C4' energy: -18.223 flat angles C4'-P-C4' energy: -25.433 flat angles P-C4'-P energy: -23.375 tors. eta vs tors. theta energy: -45.421 Dist. restrs. and SS energy: 23.398 (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: 9 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -592.874382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.874382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.281693 (E_RNA) where: Base-Base interactions energy: -431.344 where: short stacking energy: -165.294 Base-Backbone interact. energy: -0.001 local terms energy: -165.243121 where: bonds (distance) C4'-P energy: -24.670 bonds (distance) P-C4' energy: -28.416 flat angles C4'-P-C4' energy: -32.422 flat angles P-C4'-P energy: -26.785 tors. eta vs tors. theta energy: -52.950 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.306 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -600.296652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.296652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.314046 (E_RNA) where: Base-Base interactions energy: -433.185 where: short stacking energy: -169.459 Base-Backbone interact. energy: -0.001 local terms energy: -167.127996 where: bonds (distance) C4'-P energy: -30.661 bonds (distance) P-C4' energy: -23.159 flat angles C4'-P-C4' energy: -35.336 flat angles P-C4'-P energy: -25.773 tors. eta vs tors. theta energy: -52.200 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -585.662066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.662066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.871563 (E_RNA) where: Base-Base interactions energy: -423.009 where: short stacking energy: -159.270 Base-Backbone interact. energy: -0.001 local terms energy: -162.861551 where: bonds (distance) C4'-P energy: -28.940 bonds (distance) P-C4' energy: -28.461 flat angles C4'-P-C4' energy: -33.895 flat angles P-C4'-P energy: -21.377 tors. eta vs tors. theta energy: -50.187 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: 158 Temperature: 1.050000 Total energy: -583.447304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.447304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.594949 (E_RNA) where: Base-Base interactions energy: -425.956 where: short stacking energy: -162.158 Base-Backbone interact. energy: -0.000 local terms energy: -159.618946 where: bonds (distance) C4'-P energy: -27.779 bonds (distance) P-C4' energy: -26.606 flat angles C4'-P-C4' energy: -29.464 flat angles P-C4'-P energy: -25.693 tors. eta vs tors. theta energy: -50.077 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.980 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -573.738261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.738261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.110952 (E_RNA) where: Base-Base interactions energy: -411.482 where: short stacking energy: -159.740 Base-Backbone interact. energy: -0.001 local terms energy: -163.892928 where: bonds (distance) C4'-P energy: -28.919 bonds (distance) P-C4' energy: -28.675 flat angles C4'-P-C4' energy: -32.472 flat angles P-C4'-P energy: -22.457 tors. eta vs tors. theta energy: -51.371 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.265 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -558.468164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.468164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.596029 (E_RNA) where: Base-Base interactions energy: -410.381 where: short stacking energy: -153.619 Base-Backbone interact. energy: -0.001 local terms energy: -148.213548 where: bonds (distance) C4'-P energy: -26.063 bonds (distance) P-C4' energy: -24.038 flat angles C4'-P-C4' energy: -31.769 flat angles P-C4'-P energy: -17.574 tors. eta vs tors. theta energy: -48.768 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -574.688230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.688230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.818749 (E_RNA) where: Base-Base interactions energy: -416.091 where: short stacking energy: -154.094 Base-Backbone interact. energy: -0.001 local terms energy: -158.986694 where: bonds (distance) C4'-P energy: -27.813 bonds (distance) P-C4' energy: -25.822 flat angles C4'-P-C4' energy: -31.746 flat angles P-C4'-P energy: -22.014 tors. eta vs tors. theta energy: -51.591 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -538.900875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.900875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.074459 (E_RNA) where: Base-Base interactions energy: -399.289 where: short stacking energy: -151.838 Base-Backbone interact. energy: -0.290 local terms energy: -139.495346 where: bonds (distance) C4'-P energy: -26.381 bonds (distance) P-C4' energy: -22.737 flat angles C4'-P-C4' energy: -24.557 flat angles P-C4'-P energy: -16.519 tors. eta vs tors. theta energy: -49.302 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: 7 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -540.699114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.699114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.999260 (E_RNA) where: Base-Base interactions energy: -402.262 where: short stacking energy: -152.143 Base-Backbone interact. energy: -0.448 local terms energy: -138.288962 where: bonds (distance) C4'-P energy: -19.496 bonds (distance) P-C4' energy: -22.972 flat angles C4'-P-C4' energy: -28.472 flat angles P-C4'-P energy: -21.356 tors. eta vs tors. theta energy: -45.993 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: 3 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -465.959157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.959157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.436111 (E_RNA) where: Base-Base interactions energy: -365.264 where: short stacking energy: -143.640 Base-Backbone interact. energy: -0.016 local terms energy: -122.156130 where: bonds (distance) C4'-P energy: -21.995 bonds (distance) P-C4' energy: -9.602 flat angles C4'-P-C4' energy: -30.730 flat angles P-C4'-P energy: -15.505 tors. eta vs tors. theta energy: -44.324 Dist. restrs. and SS energy: 21.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -595.895650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.895650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.984747 (E_RNA) where: Base-Base interactions energy: -430.095 where: short stacking energy: -161.948 Base-Backbone interact. energy: -0.000 local terms energy: -166.657506 where: bonds (distance) C4'-P energy: -27.436 bonds (distance) P-C4' energy: -31.912 flat angles C4'-P-C4' energy: -32.541 flat angles P-C4'-P energy: -24.123 tors. eta vs tors. theta energy: -50.645 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.768 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -592.023224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.023224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.042594 (E_RNA) where: Base-Base interactions energy: -434.258 where: short stacking energy: -165.816 Base-Backbone interact. energy: -0.002 local terms energy: -157.781842 where: bonds (distance) C4'-P energy: -20.882 bonds (distance) P-C4' energy: -30.158 flat angles C4'-P-C4' energy: -34.232 flat angles P-C4'-P energy: -22.521 tors. eta vs tors. theta energy: -49.988 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: 6 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -593.086067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.086067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.212615 (E_RNA) where: Base-Base interactions energy: -428.349 where: short stacking energy: -163.517 Base-Backbone interact. energy: 0.210 local terms energy: -165.073507 where: bonds (distance) C4'-P energy: -30.326 bonds (distance) P-C4' energy: -24.172 flat angles C4'-P-C4' energy: -34.413 flat angles P-C4'-P energy: -24.875 tors. eta vs tors. theta energy: -51.288 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -591.985145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.985145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.161562 (E_RNA) where: Base-Base interactions energy: -435.584 where: short stacking energy: -167.587 Base-Backbone interact. energy: -0.239 local terms energy: -156.353720 where: bonds (distance) C4'-P energy: -20.832 bonds (distance) P-C4' energy: -27.396 flat angles C4'-P-C4' energy: -31.208 flat angles P-C4'-P energy: -25.356 tors. eta vs tors. theta energy: -51.562 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -569.288438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.288438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.676148 (E_RNA) where: Base-Base interactions energy: -413.260 where: short stacking energy: -161.333 Base-Backbone interact. energy: -0.124 local terms energy: -156.292672 where: bonds (distance) C4'-P energy: -31.559 bonds (distance) P-C4' energy: -23.009 flat angles C4'-P-C4' energy: -31.811 flat angles P-C4'-P energy: -20.015 tors. eta vs tors. theta energy: -49.899 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -561.744318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.744318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.153600 (E_RNA) where: Base-Base interactions energy: -409.510 where: short stacking energy: -156.857 Base-Backbone interact. energy: -0.002 local terms energy: -152.641767 where: bonds (distance) C4'-P energy: -30.164 bonds (distance) P-C4' energy: -22.054 flat angles C4'-P-C4' energy: -29.535 flat angles P-C4'-P energy: -20.973 tors. eta vs tors. theta energy: -49.916 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: 2 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -552.222497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.222497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.589008 (E_RNA) where: Base-Base interactions energy: -392.905 where: short stacking energy: -143.691 Base-Backbone interact. energy: -0.001 local terms energy: -159.682760 where: bonds (distance) C4'-P energy: -25.253 bonds (distance) P-C4' energy: -32.749 flat angles C4'-P-C4' energy: -30.450 flat angles P-C4'-P energy: -22.765 tors. eta vs tors. theta energy: -48.465 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -547.988968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.988968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.372979 (E_RNA) where: Base-Base interactions energy: -409.649 where: short stacking energy: -158.518 Base-Backbone interact. energy: -0.002 local terms energy: -138.722308 where: bonds (distance) C4'-P energy: -21.424 bonds (distance) P-C4' energy: -25.311 flat angles C4'-P-C4' energy: -25.088 flat angles P-C4'-P energy: -20.024 tors. eta vs tors. theta energy: -46.876 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -546.482490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.482490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.654731 (E_RNA) where: Base-Base interactions energy: -411.961 where: short stacking energy: -162.276 Base-Backbone interact. energy: -0.007 local terms energy: -134.908612 where: bonds (distance) C4'-P energy: -18.123 bonds (distance) P-C4' energy: -21.082 flat angles C4'-P-C4' energy: -27.262 flat angles P-C4'-P energy: -20.602 tors. eta vs tors. theta energy: -47.839 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.221 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -458.397416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.397416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.216702 (E_RNA) where: Base-Base interactions energy: -354.997 where: short stacking energy: -142.300 Base-Backbone interact. energy: -0.082 local terms energy: -129.137679 where: bonds (distance) C4'-P energy: -24.042 bonds (distance) P-C4' energy: -14.268 flat angles C4'-P-C4' energy: -27.170 flat angles P-C4'-P energy: -20.253 tors. eta vs tors. theta energy: -43.406 Dist. restrs. and SS energy: 25.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -600.886281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.886281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.243636 (E_RNA) where: Base-Base interactions energy: -439.185 where: short stacking energy: -167.138 Base-Backbone interact. energy: -0.009 local terms energy: -162.048773 where: bonds (distance) C4'-P energy: -24.793 bonds (distance) P-C4' energy: -31.251 flat angles C4'-P-C4' energy: -31.685 flat angles P-C4'-P energy: -23.834 tors. eta vs tors. theta energy: -50.485 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: 9 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -591.752212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.752212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.957480 (E_RNA) where: Base-Base interactions energy: -431.045 where: short stacking energy: -163.487 Base-Backbone interact. energy: -0.001 local terms energy: -160.911772 where: bonds (distance) C4'-P energy: -25.375 bonds (distance) P-C4' energy: -25.784 flat angles C4'-P-C4' energy: -33.740 flat angles P-C4'-P energy: -23.050 tors. eta vs tors. theta energy: -52.962 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: 6 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -590.821541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.821541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.904168 (E_RNA) where: Base-Base interactions energy: -432.289 where: short stacking energy: -169.804 Base-Backbone interact. energy: -0.001 local terms energy: -159.684055 where: bonds (distance) C4'-P energy: -25.835 bonds (distance) P-C4' energy: -22.627 flat angles C4'-P-C4' energy: -35.271 flat angles P-C4'-P energy: -23.968 tors. eta vs tors. theta energy: -51.983 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.070 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -591.496384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.496384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.608191 (E_RNA) where: Base-Base interactions energy: -432.558 where: short stacking energy: -169.027 Base-Backbone interact. energy: -0.002 local terms energy: -159.397863 where: bonds (distance) C4'-P energy: -25.668 bonds (distance) P-C4' energy: -24.110 flat angles C4'-P-C4' energy: -34.903 flat angles P-C4'-P energy: -24.344 tors. eta vs tors. theta energy: -50.373 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.350 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -582.698475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.698475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.030399 (E_RNA) where: Base-Base interactions energy: -425.082 where: short stacking energy: -161.985 Base-Backbone interact. energy: -0.002 local terms energy: -157.946301 where: bonds (distance) C4'-P energy: -29.892 bonds (distance) P-C4' energy: -27.552 flat angles C4'-P-C4' energy: -27.230 flat angles P-C4'-P energy: -23.102 tors. eta vs tors. theta energy: -50.171 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: 160 Temperature: 1.150000 Total energy: -564.798394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.798394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.186403 (E_RNA) where: Base-Base interactions energy: -415.066 where: short stacking energy: -165.404 Base-Backbone interact. energy: -0.001 local terms energy: -150.120206 where: bonds (distance) C4'-P energy: -26.002 bonds (distance) P-C4' energy: -22.908 flat angles C4'-P-C4' energy: -31.455 flat angles P-C4'-P energy: -20.170 tors. eta vs tors. theta energy: -49.585 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -552.920930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.920930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.153717 (E_RNA) where: Base-Base interactions energy: -415.228 where: short stacking energy: -151.417 Base-Backbone interact. energy: -0.012 local terms energy: -137.913123 where: bonds (distance) C4'-P energy: -18.692 bonds (distance) P-C4' energy: -24.039 flat angles C4'-P-C4' energy: -32.087 flat angles P-C4'-P energy: -14.753 tors. eta vs tors. theta energy: -48.341 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -535.593421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.593421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.845107 (E_RNA) where: Base-Base interactions energy: -395.028 where: short stacking energy: -143.209 Base-Backbone interact. energy: 0.734 local terms energy: -141.560975 where: bonds (distance) C4'-P energy: -26.533 bonds (distance) P-C4' energy: -27.789 flat angles C4'-P-C4' energy: -22.054 flat angles P-C4'-P energy: -17.204 tors. eta vs tors. theta energy: -47.981 Dist. restrs. and SS energy: 0.252 (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: 7 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -543.505691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.505691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.206282 (E_RNA) where: Base-Base interactions energy: -395.840 where: short stacking energy: -147.879 Base-Backbone interact. energy: -0.135 local terms energy: -148.722636 where: bonds (distance) C4'-P energy: -26.257 bonds (distance) P-C4' energy: -17.629 flat angles C4'-P-C4' energy: -31.222 flat angles P-C4'-P energy: -24.420 tors. eta vs tors. theta energy: -49.196 Dist. restrs. and SS energy: 0.701 (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: 3 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -472.277752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.277752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.797287 (E_RNA) where: Base-Base interactions energy: -362.070 where: short stacking energy: -143.105 Base-Backbone interact. energy: -0.002 local terms energy: -135.725460 where: bonds (distance) C4'-P energy: -26.050 bonds (distance) P-C4' energy: -21.385 flat angles C4'-P-C4' energy: -27.625 flat angles P-C4'-P energy: -18.658 tors. eta vs tors. theta energy: -42.008 Dist. restrs. and SS energy: 25.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -610.388134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.388134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.523601 (E_RNA) where: Base-Base interactions energy: -437.186 where: short stacking energy: -165.926 Base-Backbone interact. energy: -0.042 local terms energy: -173.295908 where: bonds (distance) C4'-P energy: -30.647 bonds (distance) P-C4' energy: -34.245 flat angles C4'-P-C4' energy: -30.110 flat angles P-C4'-P energy: -25.750 tors. eta vs tors. theta energy: -52.544 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -595.043549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.043549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.174064 (E_RNA) where: Base-Base interactions energy: -431.253 where: short stacking energy: -167.925 Base-Backbone interact. energy: -0.000 local terms energy: -163.920375 where: bonds (distance) C4'-P energy: -25.353 bonds (distance) P-C4' energy: -25.253 flat angles C4'-P-C4' energy: -34.795 flat angles P-C4'-P energy: -26.150 tors. eta vs tors. theta energy: -52.370 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -585.487517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.487517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.578605 (E_RNA) where: Base-Base interactions energy: -428.822 where: short stacking energy: -163.528 Base-Backbone interact. energy: -0.002 local terms energy: -156.755034 where: bonds (distance) C4'-P energy: -28.107 bonds (distance) P-C4' energy: -26.626 flat angles C4'-P-C4' energy: -30.424 flat angles P-C4'-P energy: -20.629 tors. eta vs tors. theta energy: -50.969 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: 8 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -583.119425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.119425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.155793 (E_RNA) where: Base-Base interactions energy: -422.809 where: short stacking energy: -159.476 Base-Backbone interact. energy: -0.004 local terms energy: -160.744245 where: bonds (distance) C4'-P energy: -25.264 bonds (distance) P-C4' energy: -27.396 flat angles C4'-P-C4' energy: -32.289 flat angles P-C4'-P energy: -24.389 tors. eta vs tors. theta energy: -51.406 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.401 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -569.109883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.109883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.360323 (E_RNA) where: Base-Base interactions energy: -417.440 where: short stacking energy: -162.286 Base-Backbone interact. energy: -0.003 local terms energy: -151.917621 where: bonds (distance) C4'-P energy: -31.085 bonds (distance) P-C4' energy: -21.223 flat angles C4'-P-C4' energy: -26.874 flat angles P-C4'-P energy: -24.650 tors. eta vs tors. theta energy: -48.086 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: 10 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -562.945114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.945114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.103603 (E_RNA) where: Base-Base interactions energy: -411.775 where: short stacking energy: -156.465 Base-Backbone interact. energy: -0.013 local terms energy: -151.315695 where: bonds (distance) C4'-P energy: -24.523 bonds (distance) P-C4' energy: -25.332 flat angles C4'-P-C4' energy: -27.698 flat angles P-C4'-P energy: -22.825 tors. eta vs tors. theta energy: -50.938 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: 4 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -547.965088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.965088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.291944 (E_RNA) where: Base-Base interactions energy: -404.733 where: short stacking energy: -152.472 Base-Backbone interact. energy: -0.002 local terms energy: -143.556951 where: bonds (distance) C4'-P energy: -20.214 bonds (distance) P-C4' energy: -24.922 flat angles C4'-P-C4' energy: -28.154 flat angles P-C4'-P energy: -18.387 tors. eta vs tors. theta energy: -51.879 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -534.691818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.691818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.986814 (E_RNA) where: Base-Base interactions energy: -404.963 where: short stacking energy: -150.194 Base-Backbone interact. energy: -0.053 local terms energy: -129.970163 where: bonds (distance) C4'-P energy: -21.286 bonds (distance) P-C4' energy: -17.543 flat angles C4'-P-C4' energy: -23.414 flat angles P-C4'-P energy: -19.486 tors. eta vs tors. theta energy: -48.241 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: 161 Temperature: 1.300000 Total energy: -529.359577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.359577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.814183 (E_RNA) where: Base-Base interactions energy: -397.066 where: short stacking energy: -148.957 Base-Backbone interact. energy: -0.137 local terms energy: -134.015739 where: bonds (distance) C4'-P energy: -24.015 bonds (distance) P-C4' energy: -15.476 flat angles C4'-P-C4' energy: -24.682 flat angles P-C4'-P energy: -21.563 tors. eta vs tors. theta energy: -48.279 Dist. restrs. and SS energy: 0.455 (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: 161 Temperature: 1.350000 Total energy: -469.891699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.891699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.860464 (E_RNA) where: Base-Base interactions energy: -354.113 where: short stacking energy: -141.170 Base-Backbone interact. energy: -0.001 local terms energy: -139.747097 where: bonds (distance) C4'-P energy: -29.604 bonds (distance) P-C4' energy: -19.811 flat angles C4'-P-C4' energy: -26.058 flat angles P-C4'-P energy: -20.213 tors. eta vs tors. theta energy: -44.060 Dist. restrs. and SS energy: 23.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -602.019802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.019802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.319396 (E_RNA) where: Base-Base interactions energy: -431.916 where: short stacking energy: -167.488 Base-Backbone interact. energy: -0.001 local terms energy: -170.402126 where: bonds (distance) C4'-P energy: -26.040 bonds (distance) P-C4' energy: -30.044 flat angles C4'-P-C4' energy: -36.747 flat angles P-C4'-P energy: -27.172 tors. eta vs tors. theta energy: -50.398 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -586.303725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.303725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.410327 (E_RNA) where: Base-Base interactions energy: -425.382 where: short stacking energy: -164.184 Base-Backbone interact. energy: -0.000 local terms energy: -161.027995 where: bonds (distance) C4'-P energy: -23.651 bonds (distance) P-C4' energy: -29.072 flat angles C4'-P-C4' energy: -35.538 flat angles P-C4'-P energy: -25.451 tors. eta vs tors. theta energy: -47.316 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -583.624401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.624401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.701793 (E_RNA) where: Base-Base interactions energy: -429.726 where: short stacking energy: -161.463 Base-Backbone interact. energy: -0.002 local terms energy: -153.974053 where: bonds (distance) C4'-P energy: -25.914 bonds (distance) P-C4' energy: -26.432 flat angles C4'-P-C4' energy: -30.724 flat angles P-C4'-P energy: -20.302 tors. eta vs tors. theta energy: -50.602 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -575.660724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.660724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.033683 (E_RNA) where: Base-Base interactions energy: -417.206 where: short stacking energy: -159.043 Base-Backbone interact. energy: -0.124 local terms energy: -158.703572 where: bonds (distance) C4'-P energy: -27.508 bonds (distance) P-C4' energy: -25.444 flat angles C4'-P-C4' energy: -35.179 flat angles P-C4'-P energy: -19.360 tors. eta vs tors. theta energy: -51.213 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -566.833182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.833182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.294001 (E_RNA) where: Base-Base interactions energy: -416.840 where: short stacking energy: -157.432 Base-Backbone interact. energy: -0.631 local terms energy: -149.822735 where: bonds (distance) C4'-P energy: -22.468 bonds (distance) P-C4' energy: -24.125 flat angles C4'-P-C4' energy: -29.026 flat angles P-C4'-P energy: -23.039 tors. eta vs tors. theta energy: -51.165 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: 162 Temperature: 1.150000 Total energy: -563.240072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.240072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.701681 (E_RNA) where: Base-Base interactions energy: -398.268 where: short stacking energy: -152.473 Base-Backbone interact. energy: -0.042 local terms energy: -165.777453 where: bonds (distance) C4'-P energy: -27.630 bonds (distance) P-C4' energy: -30.664 flat angles C4'-P-C4' energy: -31.740 flat angles P-C4'-P energy: -24.965 tors. eta vs tors. theta energy: -50.780 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.385 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -556.760524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.760524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.123193 (E_RNA) where: Base-Base interactions energy: -408.886 where: short stacking energy: -154.893 Base-Backbone interact. energy: -0.001 local terms energy: -148.236470 where: bonds (distance) C4'-P energy: -22.308 bonds (distance) P-C4' energy: -25.492 flat angles C4'-P-C4' energy: -34.096 flat angles P-C4'-P energy: -20.065 tors. eta vs tors. theta energy: -46.276 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: 7 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -552.542746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.542746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.896692 (E_RNA) where: Base-Base interactions energy: -404.660 where: short stacking energy: -159.305 Base-Backbone interact. energy: -0.294 local terms energy: -147.942970 where: bonds (distance) C4'-P energy: -28.695 bonds (distance) P-C4' energy: -20.857 flat angles C4'-P-C4' energy: -28.789 flat angles P-C4'-P energy: -22.782 tors. eta vs tors. theta energy: -46.820 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -489.260770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.260770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.910586 (E_RNA) where: Base-Base interactions energy: -377.968 where: short stacking energy: -141.115 Base-Backbone interact. energy: -0.627 local terms energy: -112.966243 where: bonds (distance) C4'-P energy: -0.232 bonds (distance) P-C4' energy: -28.129 flat angles C4'-P-C4' energy: -21.231 flat angles P-C4'-P energy: -19.183 tors. eta vs tors. theta energy: -44.191 Dist. restrs. and SS energy: 1.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.651 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -455.081801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.081801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.072491 (E_RNA) where: Base-Base interactions energy: -348.384 where: short stacking energy: -127.610 Base-Backbone interact. energy: -0.197 local terms energy: -135.491345 where: bonds (distance) C4'-P energy: -19.276 bonds (distance) P-C4' energy: -26.204 flat angles C4'-P-C4' energy: -25.276 flat angles P-C4'-P energy: -21.705 tors. eta vs tors. theta energy: -43.031 Dist. restrs. and SS energy: 28.991 (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: 5 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -601.001781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.001781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.102968 (E_RNA) where: Base-Base interactions energy: -432.208 where: short stacking energy: -166.166 Base-Backbone interact. energy: -0.294 local terms energy: -168.600879 where: bonds (distance) C4'-P energy: -28.862 bonds (distance) P-C4' energy: -27.571 flat angles C4'-P-C4' energy: -33.474 flat angles P-C4'-P energy: -27.760 tors. eta vs tors. theta energy: -50.933 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -590.540438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.540438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.874743 (E_RNA) where: Base-Base interactions energy: -432.732 where: short stacking energy: -166.644 Base-Backbone interact. energy: -0.001 local terms energy: -158.375134 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -28.266 flat angles C4'-P-C4' energy: -32.261 flat angles P-C4'-P energy: -21.794 tors. eta vs tors. theta energy: -49.255 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -579.486732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.486732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.700074 (E_RNA) where: Base-Base interactions energy: -416.906 where: short stacking energy: -157.186 Base-Backbone interact. energy: -0.006 local terms energy: -162.787910 where: bonds (distance) C4'-P energy: -31.149 bonds (distance) P-C4' energy: -28.484 flat angles C4'-P-C4' energy: -32.431 flat angles P-C4'-P energy: -22.865 tors. eta vs tors. theta energy: -47.858 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: 10 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -572.791175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.791175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.047811 (E_RNA) where: Base-Base interactions energy: -426.270 where: short stacking energy: -166.169 Base-Backbone interact. energy: -0.005 local terms energy: -146.772418 where: bonds (distance) C4'-P energy: -22.193 bonds (distance) P-C4' energy: -25.938 flat angles C4'-P-C4' energy: -25.355 flat angles P-C4'-P energy: -24.036 tors. eta vs tors. theta energy: -49.249 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: 8 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -573.464733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.464733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.152451 (E_RNA) where: Base-Base interactions energy: -426.257 where: short stacking energy: -164.058 Base-Backbone interact. energy: -0.042 local terms energy: -147.921464 where: bonds (distance) C4'-P energy: -19.238 bonds (distance) P-C4' energy: -20.490 flat angles C4'-P-C4' energy: -34.158 flat angles P-C4'-P energy: -26.496 tors. eta vs tors. theta energy: -47.539 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -555.320263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.320263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.646274 (E_RNA) where: Base-Base interactions energy: -407.259 where: short stacking energy: -158.816 Base-Backbone interact. energy: -0.012 local terms energy: -148.375388 where: bonds (distance) C4'-P energy: -25.854 bonds (distance) P-C4' energy: -25.255 flat angles C4'-P-C4' energy: -28.009 flat angles P-C4'-P energy: -19.461 tors. eta vs tors. theta energy: -49.797 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: 1 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -549.058344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.058344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.343506 (E_RNA) where: Base-Base interactions energy: -404.098 where: short stacking energy: -159.957 Base-Backbone interact. energy: -0.007 local terms energy: -149.162768 where: bonds (distance) C4'-P energy: -25.716 bonds (distance) P-C4' energy: -32.151 flat angles C4'-P-C4' energy: -24.926 flat angles P-C4'-P energy: -17.037 tors. eta vs tors. theta energy: -49.333 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.925 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -545.880050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.880050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.096265 (E_RNA) where: Base-Base interactions energy: -394.277 where: short stacking energy: -151.494 Base-Backbone interact. energy: 0.562 local terms energy: -153.209001 where: bonds (distance) C4'-P energy: -21.696 bonds (distance) P-C4' energy: -27.959 flat angles C4'-P-C4' energy: -32.938 flat angles P-C4'-P energy: -19.361 tors. eta vs tors. theta energy: -51.255 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.829 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -482.805299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.805299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.692796 (E_RNA) where: Base-Base interactions energy: -360.621 where: short stacking energy: -135.557 Base-Backbone interact. energy: -0.018 local terms energy: -125.053241 where: bonds (distance) C4'-P energy: -20.270 bonds (distance) P-C4' energy: -25.667 flat angles C4'-P-C4' energy: -22.797 flat angles P-C4'-P energy: -14.636 tors. eta vs tors. theta energy: -41.684 Dist. restrs. and SS energy: 2.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -448.768877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.768877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.497377 (E_RNA) where: Base-Base interactions energy: -346.995 where: short stacking energy: -131.858 Base-Backbone interact. energy: -0.052 local terms energy: -132.450961 where: bonds (distance) C4'-P energy: -21.482 bonds (distance) P-C4' energy: -31.523 flat angles C4'-P-C4' energy: -26.492 flat angles P-C4'-P energy: -11.323 tors. eta vs tors. theta energy: -41.632 Dist. restrs. and SS energy: 30.729 (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: 5 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -600.322587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.322587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.519610 (E_RNA) where: Base-Base interactions energy: -433.503 where: short stacking energy: -165.026 Base-Backbone interact. energy: -0.001 local terms energy: -167.015738 where: bonds (distance) C4'-P energy: -26.950 bonds (distance) P-C4' energy: -27.200 flat angles C4'-P-C4' energy: -35.951 flat angles P-C4'-P energy: -28.511 tors. eta vs tors. theta energy: -48.405 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: 164 Temperature: 0.950000 Total energy: -587.394077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.394077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.834163 (E_RNA) where: Base-Base interactions energy: -427.427 where: short stacking energy: -164.479 Base-Backbone interact. energy: -0.001 local terms energy: -160.406462 where: bonds (distance) C4'-P energy: -23.656 bonds (distance) P-C4' energy: -32.762 flat angles C4'-P-C4' energy: -29.111 flat angles P-C4'-P energy: -24.570 tors. eta vs tors. theta energy: -50.308 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -578.915848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.915848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.511221 (E_RNA) where: Base-Base interactions energy: -417.639 where: short stacking energy: -162.468 Base-Backbone interact. energy: -0.168 local terms energy: -161.703399 where: bonds (distance) C4'-P energy: -29.521 bonds (distance) P-C4' energy: -29.633 flat angles C4'-P-C4' energy: -31.918 flat angles P-C4'-P energy: -21.742 tors. eta vs tors. theta energy: -48.890 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -568.707127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.707127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.833341 (E_RNA) where: Base-Base interactions energy: -412.956 where: short stacking energy: -152.558 Base-Backbone interact. energy: -0.001 local terms energy: -155.876750 where: bonds (distance) C4'-P energy: -24.417 bonds (distance) P-C4' energy: -22.875 flat angles C4'-P-C4' energy: -33.962 flat angles P-C4'-P energy: -23.823 tors. eta vs tors. theta energy: -50.798 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: 8 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -572.052495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.052495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.485451 (E_RNA) where: Base-Base interactions energy: -424.609 where: short stacking energy: -159.870 Base-Backbone interact. energy: -0.003 local terms energy: -147.873463 where: bonds (distance) C4'-P energy: -22.886 bonds (distance) P-C4' energy: -28.530 flat angles C4'-P-C4' energy: -27.695 flat angles P-C4'-P energy: -20.156 tors. eta vs tors. theta energy: -48.605 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: 4 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -566.340906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.340906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.700361 (E_RNA) where: Base-Base interactions energy: -413.489 where: short stacking energy: -155.683 Base-Backbone interact. energy: -0.001 local terms energy: -153.210616 where: bonds (distance) C4'-P energy: -25.343 bonds (distance) P-C4' energy: -28.460 flat angles C4'-P-C4' energy: -32.516 flat angles P-C4'-P energy: -19.176 tors. eta vs tors. theta energy: -47.715 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -560.809009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.809009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.216132 (E_RNA) where: Base-Base interactions energy: -414.395 where: short stacking energy: -158.624 Base-Backbone interact. energy: -0.006 local terms energy: -146.815590 where: bonds (distance) C4'-P energy: -20.796 bonds (distance) P-C4' energy: -22.061 flat angles C4'-P-C4' energy: -33.194 flat angles P-C4'-P energy: -19.992 tors. eta vs tors. theta energy: -50.773 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: 1 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -543.062935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.062935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.682373 (E_RNA) where: Base-Base interactions energy: -407.178 where: short stacking energy: -159.517 Base-Backbone interact. energy: -0.001 local terms energy: -137.201774 where: bonds (distance) C4'-P energy: -9.931 bonds (distance) P-C4' energy: -23.407 flat angles C4'-P-C4' energy: -29.079 flat angles P-C4'-P energy: -26.655 tors. eta vs tors. theta energy: -48.130 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.699 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -441.116066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.116066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.306437 (E_RNA) where: Base-Base interactions energy: -333.841 where: short stacking energy: -129.802 Base-Backbone interact. energy: -0.184 local terms energy: -133.281463 where: bonds (distance) C4'-P energy: -19.657 bonds (distance) P-C4' energy: -30.033 flat angles C4'-P-C4' energy: -28.908 flat angles P-C4'-P energy: -14.748 tors. eta vs tors. theta energy: -39.935 Dist. restrs. and SS energy: 26.190 (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: 2 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -498.342817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.342817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.289542 (E_RNA) where: Base-Base interactions energy: -367.222 where: short stacking energy: -131.961 Base-Backbone interact. energy: -0.028 local terms energy: -132.039652 where: bonds (distance) C4'-P energy: -28.862 bonds (distance) P-C4' energy: -23.938 flat angles C4'-P-C4' energy: -21.924 flat angles P-C4'-P energy: -15.617 tors. eta vs tors. theta energy: -41.699 Dist. restrs. and SS energy: 0.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -605.228025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.228025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.630969 (E_RNA) where: Base-Base interactions energy: -430.935 where: short stacking energy: -166.958 Base-Backbone interact. energy: -0.000 local terms energy: -174.695195 where: bonds (distance) C4'-P energy: -29.250 bonds (distance) P-C4' energy: -30.798 flat angles C4'-P-C4' energy: -36.444 flat angles P-C4'-P energy: -27.132 tors. eta vs tors. theta energy: -51.072 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: 9 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -588.542391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.542391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.812091 (E_RNA) where: Base-Base interactions energy: -429.318 where: short stacking energy: -165.308 Base-Backbone interact. energy: -0.004 local terms energy: -159.490243 where: bonds (distance) C4'-P energy: -25.659 bonds (distance) P-C4' energy: -32.204 flat angles C4'-P-C4' energy: -32.276 flat angles P-C4'-P energy: -22.193 tors. eta vs tors. theta energy: -47.158 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: 10 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -582.699289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.699289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.868049 (E_RNA) where: Base-Base interactions energy: -425.667 where: short stacking energy: -162.931 Base-Backbone interact. energy: -0.012 local terms energy: -157.188733 where: bonds (distance) C4'-P energy: -26.356 bonds (distance) P-C4' energy: -24.509 flat angles C4'-P-C4' energy: -30.651 flat angles P-C4'-P energy: -25.532 tors. eta vs tors. theta energy: -50.141 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: 6 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -584.322803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.322803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.498866 (E_RNA) where: Base-Base interactions energy: -425.780 where: short stacking energy: -162.150 Base-Backbone interact. energy: -0.160 local terms energy: -158.559348 where: bonds (distance) C4'-P energy: -30.498 bonds (distance) P-C4' energy: -24.814 flat angles C4'-P-C4' energy: -31.052 flat angles P-C4'-P energy: -24.880 tors. eta vs tors. theta energy: -47.316 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: 165 Temperature: 1.100000 Total energy: -570.744230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.744230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.889199 (E_RNA) where: Base-Base interactions energy: -418.392 where: short stacking energy: -156.035 Base-Backbone interact. energy: -0.004 local terms energy: -152.493372 where: bonds (distance) C4'-P energy: -20.224 bonds (distance) P-C4' energy: -29.561 flat angles C4'-P-C4' energy: -28.139 flat angles P-C4'-P energy: -25.935 tors. eta vs tors. theta energy: -48.634 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -558.494986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.494986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.848230 (E_RNA) where: Base-Base interactions energy: -408.657 where: short stacking energy: -153.455 Base-Backbone interact. energy: 0.007 local terms energy: -150.529478 where: bonds (distance) C4'-P energy: -23.063 bonds (distance) P-C4' energy: -26.096 flat angles C4'-P-C4' energy: -31.602 flat angles P-C4'-P energy: -22.873 tors. eta vs tors. theta energy: -46.895 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.331 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -551.931096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.931096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.484874 (E_RNA) where: Base-Base interactions energy: -399.503 where: short stacking energy: -158.985 Base-Backbone interact. energy: -0.153 local terms energy: -152.828700 where: bonds (distance) C4'-P energy: -20.069 bonds (distance) P-C4' energy: -27.155 flat angles C4'-P-C4' energy: -31.880 flat angles P-C4'-P energy: -25.132 tors. eta vs tors. theta energy: -48.593 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: 1 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -537.115929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.115929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.739226 (E_RNA) where: Base-Base interactions energy: -393.343 where: short stacking energy: -148.021 Base-Backbone interact. energy: -0.009 local terms energy: -145.132889 where: bonds (distance) C4'-P energy: -25.665 bonds (distance) P-C4' energy: -24.987 flat angles C4'-P-C4' energy: -30.635 flat angles P-C4'-P energy: -17.420 tors. eta vs tors. theta energy: -46.425 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.746 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -446.094600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.094600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.392398 (E_RNA) where: Base-Base interactions energy: -349.574 where: short stacking energy: -142.459 Base-Backbone interact. energy: -0.092 local terms energy: -125.726080 where: bonds (distance) C4'-P energy: -24.232 bonds (distance) P-C4' energy: -17.085 flat angles C4'-P-C4' energy: -23.652 flat angles P-C4'-P energy: -18.181 tors. eta vs tors. theta energy: -42.576 Dist. restrs. and SS energy: 29.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -506.700027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.700027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.978705 (E_RNA) where: Base-Base interactions energy: -384.650 where: short stacking energy: -135.680 Base-Backbone interact. energy: -0.015 local terms energy: -122.314188 where: bonds (distance) C4'-P energy: -23.573 bonds (distance) P-C4' energy: -11.348 flat angles C4'-P-C4' energy: -26.647 flat angles P-C4'-P energy: -14.686 tors. eta vs tors. theta energy: -46.060 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -608.812609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.812609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.970887 (E_RNA) where: Base-Base interactions energy: -441.398 where: short stacking energy: -166.340 Base-Backbone interact. energy: 0.154 local terms energy: -167.726348 where: bonds (distance) C4'-P energy: -32.081 bonds (distance) P-C4' energy: -29.594 flat angles C4'-P-C4' energy: -34.278 flat angles P-C4'-P energy: -20.662 tors. eta vs tors. theta energy: -51.112 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: 5 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -597.755107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.755107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.054353 (E_RNA) where: Base-Base interactions energy: -430.381 where: short stacking energy: -164.734 Base-Backbone interact. energy: -0.002 local terms energy: -167.671830 where: bonds (distance) C4'-P energy: -29.907 bonds (distance) P-C4' energy: -25.582 flat angles C4'-P-C4' energy: -34.336 flat angles P-C4'-P energy: -25.245 tors. eta vs tors. theta energy: -52.601 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: 166 Temperature: 1.000000 Total energy: -578.997037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.997037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.223569 (E_RNA) where: Base-Base interactions energy: -423.912 where: short stacking energy: -156.147 Base-Backbone interact. energy: -0.050 local terms energy: -155.262286 where: bonds (distance) C4'-P energy: -23.283 bonds (distance) P-C4' energy: -30.063 flat angles C4'-P-C4' energy: -33.861 flat angles P-C4'-P energy: -19.033 tors. eta vs tors. theta energy: -49.023 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -584.114067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.114067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.325863 (E_RNA) where: Base-Base interactions energy: -425.928 where: short stacking energy: -164.952 Base-Backbone interact. energy: -0.001 local terms energy: -158.396275 where: bonds (distance) C4'-P energy: -28.536 bonds (distance) P-C4' energy: -28.728 flat angles C4'-P-C4' energy: -28.015 flat angles P-C4'-P energy: -22.001 tors. eta vs tors. theta energy: -51.116 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: 7 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -568.431662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.431662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.546770 (E_RNA) where: Base-Base interactions energy: -414.935 where: short stacking energy: -151.419 Base-Backbone interact. energy: -0.292 local terms energy: -154.866407 where: bonds (distance) C4'-P energy: -25.109 bonds (distance) P-C4' energy: -25.986 flat angles C4'-P-C4' energy: -30.503 flat angles P-C4'-P energy: -25.191 tors. eta vs tors. theta energy: -48.078 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.547 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -562.213460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.213460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.514483 (E_RNA) where: Base-Base interactions energy: -415.130 where: short stacking energy: -159.765 Base-Backbone interact. energy: -0.575 local terms energy: -146.808820 where: bonds (distance) C4'-P energy: -11.089 bonds (distance) P-C4' energy: -34.725 flat angles C4'-P-C4' energy: -29.041 flat angles P-C4'-P energy: -24.538 tors. eta vs tors. theta energy: -47.415 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: 166 Temperature: 1.200000 Total energy: -547.513686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.513686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.677495 (E_RNA) where: Base-Base interactions energy: -405.214 where: short stacking energy: -155.135 Base-Backbone interact. energy: -0.002 local terms energy: -142.461557 where: bonds (distance) C4'-P energy: -27.685 bonds (distance) P-C4' energy: -19.015 flat angles C4'-P-C4' energy: -28.220 flat angles P-C4'-P energy: -20.458 tors. eta vs tors. theta energy: -47.085 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -549.779432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.779432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.252015 (E_RNA) where: Base-Base interactions energy: -401.164 where: short stacking energy: -158.947 Base-Backbone interact. energy: -0.003 local terms energy: -149.085347 where: bonds (distance) C4'-P energy: -24.455 bonds (distance) P-C4' energy: -22.441 flat angles C4'-P-C4' energy: -30.212 flat angles P-C4'-P energy: -24.245 tors. eta vs tors. theta energy: -47.733 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: 9, replica: 2 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -510.809994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.809994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.366964 (E_RNA) where: Base-Base interactions energy: -374.594 where: short stacking energy: -135.082 Base-Backbone interact. energy: -0.011 local terms energy: -138.455953 where: bonds (distance) C4'-P energy: -20.902 bonds (distance) P-C4' energy: -26.444 flat angles C4'-P-C4' energy: -23.487 flat angles P-C4'-P energy: -23.789 tors. eta vs tors. theta energy: -43.835 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.695 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -456.044022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.044022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.579432 (E_RNA) where: Base-Base interactions energy: -354.422 where: short stacking energy: -135.121 Base-Backbone interact. energy: -0.007 local terms energy: -131.150550 where: bonds (distance) C4'-P energy: -24.152 bonds (distance) P-C4' energy: -26.449 flat angles C4'-P-C4' energy: -24.831 flat angles P-C4'-P energy: -19.835 tors. eta vs tors. theta energy: -35.884 Dist. restrs. and SS energy: 29.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -600.186324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.186324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.321384 (E_RNA) where: Base-Base interactions energy: -433.317 where: short stacking energy: -166.838 Base-Backbone interact. energy: 0.530 local terms energy: -167.998879 where: bonds (distance) C4'-P energy: -25.452 bonds (distance) P-C4' energy: -31.564 flat angles C4'-P-C4' energy: -33.445 flat angles P-C4'-P energy: -24.431 tors. eta vs tors. theta energy: -53.107 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.465 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -588.620023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.620023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.984510 (E_RNA) where: Base-Base interactions energy: -430.664 where: short stacking energy: -167.239 Base-Backbone interact. energy: -0.001 local terms energy: -158.319649 where: bonds (distance) C4'-P energy: -22.233 bonds (distance) P-C4' energy: -27.964 flat angles C4'-P-C4' energy: -35.945 flat angles P-C4'-P energy: -23.212 tors. eta vs tors. theta energy: -48.965 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -582.002630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.002630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.102579 (E_RNA) where: Base-Base interactions energy: -427.629 where: short stacking energy: -162.524 Base-Backbone interact. energy: -0.005 local terms energy: -154.469100 where: bonds (distance) C4'-P energy: -19.851 bonds (distance) P-C4' energy: -28.767 flat angles C4'-P-C4' energy: -32.866 flat angles P-C4'-P energy: -25.278 tors. eta vs tors. theta energy: -47.707 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: 10 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -587.515186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.515186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.817486 (E_RNA) where: Base-Base interactions energy: -433.080 where: short stacking energy: -163.111 Base-Backbone interact. energy: -0.001 local terms energy: -154.736337 where: bonds (distance) C4'-P energy: -26.626 bonds (distance) P-C4' energy: -23.725 flat angles C4'-P-C4' energy: -29.739 flat angles P-C4'-P energy: -24.007 tors. eta vs tors. theta energy: -50.640 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: 5, replica: 7 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -557.615703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.615703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.745149 (E_RNA) where: Base-Base interactions energy: -405.041 where: short stacking energy: -155.692 Base-Backbone interact. energy: -0.001 local terms energy: -152.703041 where: bonds (distance) C4'-P energy: -24.576 bonds (distance) P-C4' energy: -27.848 flat angles C4'-P-C4' energy: -26.419 flat angles P-C4'-P energy: -24.307 tors. eta vs tors. theta energy: -49.553 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: 1 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -562.976520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.976520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.677028 (E_RNA) where: Base-Base interactions energy: -414.763 where: short stacking energy: -159.506 Base-Backbone interact. energy: -0.003 local terms energy: -148.910929 where: bonds (distance) C4'-P energy: -24.369 bonds (distance) P-C4' energy: -29.504 flat angles C4'-P-C4' energy: -29.887 flat angles P-C4'-P energy: -14.772 tors. eta vs tors. theta energy: -50.378 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: 7, replica: 8 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -550.391259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.391259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.792822 (E_RNA) where: Base-Base interactions energy: -405.944 where: short stacking energy: -153.825 Base-Backbone interact. energy: -0.017 local terms energy: -144.831954 where: bonds (distance) C4'-P energy: -22.492 bonds (distance) P-C4' energy: -25.823 flat angles C4'-P-C4' energy: -30.664 flat angles P-C4'-P energy: -17.508 tors. eta vs tors. theta energy: -48.345 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: 2 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -522.778093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.778093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.204118 (E_RNA) where: Base-Base interactions energy: -396.724 where: short stacking energy: -143.873 Base-Backbone interact. energy: -0.246 local terms energy: -126.937580 where: bonds (distance) C4'-P energy: -14.391 bonds (distance) P-C4' energy: -24.225 flat angles C4'-P-C4' energy: -29.120 flat angles P-C4'-P energy: -12.880 tors. eta vs tors. theta energy: -46.322 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.703 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -530.076667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.076667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.247891 (E_RNA) where: Base-Base interactions energy: -390.469 where: short stacking energy: -148.936 Base-Backbone interact. energy: -0.101 local terms energy: -139.677436 where: bonds (distance) C4'-P energy: -23.879 bonds (distance) P-C4' energy: -28.363 flat angles C4'-P-C4' energy: -27.752 flat angles P-C4'-P energy: -16.131 tors. eta vs tors. theta energy: -43.553 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -456.967137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.967137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.581371 (E_RNA) where: Base-Base interactions energy: -352.903 where: short stacking energy: -133.722 Base-Backbone interact. energy: -0.024 local terms energy: -127.654600 where: bonds (distance) C4'-P energy: -18.323 bonds (distance) P-C4' energy: -25.538 flat angles C4'-P-C4' energy: -26.428 flat angles P-C4'-P energy: -18.908 tors. eta vs tors. theta energy: -38.457 Dist. restrs. and SS energy: 23.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -594.642709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.642709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.023710 (E_RNA) where: Base-Base interactions energy: -429.119 where: short stacking energy: -169.260 Base-Backbone interact. energy: -0.000 local terms energy: -165.986453 where: bonds (distance) C4'-P energy: -24.844 bonds (distance) P-C4' energy: -31.507 flat angles C4'-P-C4' energy: -33.432 flat angles P-C4'-P energy: -25.247 tors. eta vs tors. theta energy: -50.957 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -592.443975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.443975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.645751 (E_RNA) where: Base-Base interactions energy: -421.619 where: short stacking energy: -162.595 Base-Backbone interact. energy: -0.000 local terms energy: -171.026529 where: bonds (distance) C4'-P energy: -27.249 bonds (distance) P-C4' energy: -28.298 flat angles C4'-P-C4' energy: -35.076 flat angles P-C4'-P energy: -27.923 tors. eta vs tors. theta energy: -52.481 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: 10 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -591.369907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.369907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.875593 (E_RNA) where: Base-Base interactions energy: -424.627 where: short stacking energy: -166.182 Base-Backbone interact. energy: -0.003 local terms energy: -167.246508 where: bonds (distance) C4'-P energy: -28.720 bonds (distance) P-C4' energy: -29.552 flat angles C4'-P-C4' energy: -32.431 flat angles P-C4'-P energy: -26.000 tors. eta vs tors. theta energy: -50.543 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -573.233675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.233675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.988783 (E_RNA) where: Base-Base interactions energy: -416.055 where: short stacking energy: -160.115 Base-Backbone interact. energy: -0.004 local terms energy: -157.929807 where: bonds (distance) C4'-P energy: -22.943 bonds (distance) P-C4' energy: -25.936 flat angles C4'-P-C4' energy: -32.499 flat angles P-C4'-P energy: -26.413 tors. eta vs tors. theta energy: -50.139 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: 5, replica: 1 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -560.188244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.188244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.523703 (E_RNA) where: Base-Base interactions energy: -416.911 where: short stacking energy: -162.259 Base-Backbone interact. energy: -0.003 local terms energy: -144.342729 where: bonds (distance) C4'-P energy: -25.389 bonds (distance) P-C4' energy: -19.028 flat angles C4'-P-C4' energy: -30.368 flat angles P-C4'-P energy: -23.095 tors. eta vs tors. theta energy: -46.463 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.733 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -547.504247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.504247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.881904 (E_RNA) where: Base-Base interactions energy: -397.050 where: short stacking energy: -146.051 Base-Backbone interact. energy: -0.335 local terms energy: -150.497092 where: bonds (distance) C4'-P energy: -25.437 bonds (distance) P-C4' energy: -26.911 flat angles C4'-P-C4' energy: -27.161 flat angles P-C4'-P energy: -22.447 tors. eta vs tors. theta energy: -48.542 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: 2 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -535.030095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.030095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.301091 (E_RNA) where: Base-Base interactions energy: -402.699 where: short stacking energy: -152.015 Base-Backbone interact. energy: -0.004 local terms energy: -132.918902 where: bonds (distance) C4'-P energy: -20.749 bonds (distance) P-C4' energy: -21.577 flat angles C4'-P-C4' energy: -21.807 flat angles P-C4'-P energy: -22.079 tors. eta vs tors. theta energy: -46.707 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.321 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -550.911136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.911136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.639008 (E_RNA) where: Base-Base interactions energy: -411.580 where: short stacking energy: -155.116 Base-Backbone interact. energy: -0.001 local terms energy: -140.058073 where: bonds (distance) C4'-P energy: -18.173 bonds (distance) P-C4' energy: -21.208 flat angles C4'-P-C4' energy: -30.161 flat angles P-C4'-P energy: -21.583 tors. eta vs tors. theta energy: -48.933 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -479.494714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.494714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.856014 (E_RNA) where: Base-Base interactions energy: -377.707 where: short stacking energy: -144.671 Base-Backbone interact. energy: -0.005 local terms energy: -122.144096 where: bonds (distance) C4'-P energy: -18.657 bonds (distance) P-C4' energy: -15.878 flat angles C4'-P-C4' energy: -23.131 flat angles P-C4'-P energy: -21.849 tors. eta vs tors. theta energy: -42.629 Dist. restrs. and SS energy: 20.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -529.253834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.253834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.913484 (E_RNA) where: Base-Base interactions energy: -396.926 where: short stacking energy: -148.349 Base-Backbone interact. energy: -0.008 local terms energy: -132.980115 where: bonds (distance) C4'-P energy: -19.815 bonds (distance) P-C4' energy: -23.355 flat angles C4'-P-C4' energy: -27.763 flat angles P-C4'-P energy: -18.801 tors. eta vs tors. theta energy: -43.247 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -602.637664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.637664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.803141 (E_RNA) where: Base-Base interactions energy: -432.940 where: short stacking energy: -166.317 Base-Backbone interact. energy: -0.169 local terms energy: -169.727970 where: bonds (distance) C4'-P energy: -32.519 bonds (distance) P-C4' energy: -25.322 flat angles C4'-P-C4' energy: -34.704 flat angles P-C4'-P energy: -25.909 tors. eta vs tors. theta energy: -51.274 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -591.898137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.898137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.187555 (E_RNA) where: Base-Base interactions energy: -425.756 where: short stacking energy: -160.923 Base-Backbone interact. energy: -0.041 local terms energy: -166.390196 where: bonds (distance) C4'-P energy: -27.408 bonds (distance) P-C4' energy: -28.729 flat angles C4'-P-C4' energy: -33.223 flat angles P-C4'-P energy: -26.449 tors. eta vs tors. theta energy: -50.581 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: 5 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -596.231265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.231265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.322718 (E_RNA) where: Base-Base interactions energy: -430.910 where: short stacking energy: -161.077 Base-Backbone interact. energy: -0.001 local terms energy: -165.412093 where: bonds (distance) C4'-P energy: -27.704 bonds (distance) P-C4' energy: -28.139 flat angles C4'-P-C4' energy: -32.402 flat angles P-C4'-P energy: -23.558 tors. eta vs tors. theta energy: -53.608 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: 6 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -568.576037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.576037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.699551 (E_RNA) where: Base-Base interactions energy: -416.445 where: short stacking energy: -152.213 Base-Backbone interact. energy: -0.016 local terms energy: -152.238249 where: bonds (distance) C4'-P energy: -23.252 bonds (distance) P-C4' energy: -24.938 flat angles C4'-P-C4' energy: -31.533 flat angles P-C4'-P energy: -21.992 tors. eta vs tors. theta energy: -50.523 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -571.400947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.400947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.468831 (E_RNA) where: Base-Base interactions energy: -417.198 where: short stacking energy: -156.245 Base-Backbone interact. energy: -0.004 local terms energy: -154.266891 where: bonds (distance) C4'-P energy: -24.229 bonds (distance) P-C4' energy: -22.450 flat angles C4'-P-C4' energy: -33.992 flat angles P-C4'-P energy: -22.346 tors. eta vs tors. theta energy: -51.251 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -550.525574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.525574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.891386 (E_RNA) where: Base-Base interactions energy: -409.943 where: short stacking energy: -157.298 Base-Backbone interact. energy: -0.003 local terms energy: -140.945225 where: bonds (distance) C4'-P energy: -26.400 bonds (distance) P-C4' energy: -18.642 flat angles C4'-P-C4' energy: -26.272 flat angles P-C4'-P energy: -23.591 tors. eta vs tors. theta energy: -46.041 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: 7 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -553.824339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.824339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.744070 (E_RNA) where: Base-Base interactions energy: -402.020 where: short stacking energy: -153.956 Base-Backbone interact. energy: -0.166 local terms energy: -152.558146 where: bonds (distance) C4'-P energy: -26.540 bonds (distance) P-C4' energy: -30.390 flat angles C4'-P-C4' energy: -29.798 flat angles P-C4'-P energy: -17.411 tors. eta vs tors. theta energy: -48.420 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -552.011196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.011196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.115026 (E_RNA) where: Base-Base interactions energy: -408.941 where: short stacking energy: -152.034 Base-Backbone interact. energy: -0.006 local terms energy: -143.167808 where: bonds (distance) C4'-P energy: -26.408 bonds (distance) P-C4' energy: -25.814 flat angles C4'-P-C4' energy: -28.174 flat angles P-C4'-P energy: -18.113 tors. eta vs tors. theta energy: -44.658 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -473.830864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.830864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.107003 (E_RNA) where: Base-Base interactions energy: -358.164 where: short stacking energy: -133.956 Base-Backbone interact. energy: -0.007 local terms energy: -135.935949 where: bonds (distance) C4'-P energy: -22.159 bonds (distance) P-C4' energy: -23.724 flat angles C4'-P-C4' energy: -23.819 flat angles P-C4'-P energy: -21.499 tors. eta vs tors. theta energy: -44.735 Dist. restrs. and SS energy: 20.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -531.929575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.929575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.110642 (E_RNA) where: Base-Base interactions energy: -393.773 where: short stacking energy: -150.052 Base-Backbone interact. energy: -0.009 local terms energy: -138.327947 where: bonds (distance) C4'-P energy: -13.507 bonds (distance) P-C4' energy: -22.508 flat angles C4'-P-C4' energy: -29.277 flat angles P-C4'-P energy: -22.244 tors. eta vs tors. theta energy: -50.791 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -600.438591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.438591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.620000 (E_RNA) where: Base-Base interactions energy: -435.397 where: short stacking energy: -165.123 Base-Backbone interact. energy: -0.000 local terms energy: -165.222719 where: bonds (distance) C4'-P energy: -33.550 bonds (distance) P-C4' energy: -24.042 flat angles C4'-P-C4' energy: -30.587 flat angles P-C4'-P energy: -26.622 tors. eta vs tors. theta energy: -50.421 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: 170 Temperature: 0.950000 Total energy: -585.092827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.092827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.484215 (E_RNA) where: Base-Base interactions energy: -423.366 where: short stacking energy: -163.899 Base-Backbone interact. energy: -0.001 local terms energy: -162.117181 where: bonds (distance) C4'-P energy: -21.569 bonds (distance) P-C4' energy: -31.752 flat angles C4'-P-C4' energy: -31.137 flat angles P-C4'-P energy: -26.310 tors. eta vs tors. theta energy: -51.349 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -584.929759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.929759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.166841 (E_RNA) where: Base-Base interactions energy: -425.748 where: short stacking energy: -166.043 Base-Backbone interact. energy: -0.002 local terms energy: -159.416881 where: bonds (distance) C4'-P energy: -28.168 bonds (distance) P-C4' energy: -26.898 flat angles C4'-P-C4' energy: -34.848 flat angles P-C4'-P energy: -18.835 tors. eta vs tors. theta energy: -50.668 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: 6 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -575.345933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.345933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.783896 (E_RNA) where: Base-Base interactions energy: -414.811 where: short stacking energy: -159.511 Base-Backbone interact. energy: -0.013 local terms energy: -160.959302 where: bonds (distance) C4'-P energy: -26.160 bonds (distance) P-C4' energy: -30.029 flat angles C4'-P-C4' energy: -30.055 flat angles P-C4'-P energy: -24.807 tors. eta vs tors. theta energy: -49.909 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: 5, replica: 1 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -576.994527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.994527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.117300 (E_RNA) where: Base-Base interactions energy: -422.015 where: short stacking energy: -157.820 Base-Backbone interact. energy: -0.290 local terms energy: -154.816857 where: bonds (distance) C4'-P energy: -27.332 bonds (distance) P-C4' energy: -31.859 flat angles C4'-P-C4' energy: -26.088 flat angles P-C4'-P energy: -20.527 tors. eta vs tors. theta energy: -49.010 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -548.312337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.312337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.440907 (E_RNA) where: Base-Base interactions energy: -408.309 where: short stacking energy: -150.071 Base-Backbone interact. energy: 1.557 local terms energy: -141.689642 where: bonds (distance) C4'-P energy: -25.183 bonds (distance) P-C4' energy: -23.484 flat angles C4'-P-C4' energy: -22.321 flat angles P-C4'-P energy: -20.690 tors. eta vs tors. theta energy: -50.012 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: 8 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -555.443813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.443813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.911046 (E_RNA) where: Base-Base interactions energy: -407.748 where: short stacking energy: -158.002 Base-Backbone interact. energy: -0.003 local terms energy: -148.159349 where: bonds (distance) C4'-P energy: -27.194 bonds (distance) P-C4' energy: -24.833 flat angles C4'-P-C4' energy: -25.369 flat angles P-C4'-P energy: -18.436 tors. eta vs tors. theta energy: -52.328 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -517.825562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.825562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.929370 (E_RNA) where: Base-Base interactions energy: -376.323 where: short stacking energy: -148.877 Base-Backbone interact. energy: -0.104 local terms energy: -142.502747 where: bonds (distance) C4'-P energy: -29.504 bonds (distance) P-C4' energy: -19.199 flat angles C4'-P-C4' energy: -28.978 flat angles P-C4'-P energy: -18.925 tors. eta vs tors. theta energy: -45.898 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: 4 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -541.936566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.936566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.513428 (E_RNA) where: Base-Base interactions energy: -393.434 where: short stacking energy: -154.031 Base-Backbone interact. energy: -0.007 local terms energy: -149.072706 where: bonds (distance) C4'-P energy: -20.947 bonds (distance) P-C4' energy: -22.142 flat angles C4'-P-C4' energy: -32.046 flat angles P-C4'-P energy: -24.258 tors. eta vs tors. theta energy: -49.680 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: 10, replica: 3 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -432.385133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.385133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.568537 (E_RNA) where: Base-Base interactions energy: -321.757 where: short stacking energy: -122.039 Base-Backbone interact. energy: -0.084 local terms energy: -132.727191 where: bonds (distance) C4'-P energy: -20.836 bonds (distance) P-C4' energy: -23.336 flat angles C4'-P-C4' energy: -26.582 flat angles P-C4'-P energy: -19.220 tors. eta vs tors. theta energy: -42.754 Dist. restrs. and SS energy: 22.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -597.934619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.934619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.095757 (E_RNA) where: Base-Base interactions energy: -428.862 where: short stacking energy: -165.144 Base-Backbone interact. energy: -0.001 local terms energy: -169.233571 where: bonds (distance) C4'-P energy: -30.913 bonds (distance) P-C4' energy: -35.241 flat angles C4'-P-C4' energy: -29.057 flat angles P-C4'-P energy: -22.407 tors. eta vs tors. theta energy: -51.616 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -585.932559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.932559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.208730 (E_RNA) where: Base-Base interactions energy: -423.156 where: short stacking energy: -165.146 Base-Backbone interact. energy: 0.182 local terms energy: -163.235030 where: bonds (distance) C4'-P energy: -26.556 bonds (distance) P-C4' energy: -27.986 flat angles C4'-P-C4' energy: -33.016 flat angles P-C4'-P energy: -23.971 tors. eta vs tors. theta energy: -51.706 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -575.364896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.364896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.557116 (E_RNA) where: Base-Base interactions energy: -423.707 where: short stacking energy: -158.645 Base-Backbone interact. energy: -0.002 local terms energy: -151.848075 where: bonds (distance) C4'-P energy: -23.489 bonds (distance) P-C4' energy: -27.116 flat angles C4'-P-C4' energy: -29.428 flat angles P-C4'-P energy: -22.313 tors. eta vs tors. theta energy: -49.502 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: 1 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -572.017968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.017968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.703009 (E_RNA) where: Base-Base interactions energy: -414.209 where: short stacking energy: -163.109 Base-Backbone interact. energy: -0.011 local terms energy: -158.482588 where: bonds (distance) C4'-P energy: -28.759 bonds (distance) P-C4' energy: -28.308 flat angles C4'-P-C4' energy: -28.156 flat angles P-C4'-P energy: -22.581 tors. eta vs tors. theta energy: -50.679 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -561.864238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.864238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.244097 (E_RNA) where: Base-Base interactions energy: -416.703 where: short stacking energy: -158.418 Base-Backbone interact. energy: -0.002 local terms energy: -145.538650 where: bonds (distance) C4'-P energy: -21.662 bonds (distance) P-C4' energy: -25.561 flat angles C4'-P-C4' energy: -30.224 flat angles P-C4'-P energy: -19.047 tors. eta vs tors. theta energy: -49.044 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: 8 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -564.145282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.145282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.597461 (E_RNA) where: Base-Base interactions energy: -418.702 where: short stacking energy: -162.402 Base-Backbone interact. energy: -0.003 local terms energy: -145.892309 where: bonds (distance) C4'-P energy: -20.902 bonds (distance) P-C4' energy: -24.961 flat angles C4'-P-C4' energy: -29.733 flat angles P-C4'-P energy: -21.076 tors. eta vs tors. theta energy: -49.221 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -551.353000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.353000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.885521 (E_RNA) where: Base-Base interactions energy: -400.964 where: short stacking energy: -152.253 Base-Backbone interact. energy: -0.005 local terms energy: -153.157666 where: bonds (distance) C4'-P energy: -21.706 bonds (distance) P-C4' energy: -26.692 flat angles C4'-P-C4' energy: -30.532 flat angles P-C4'-P energy: -25.116 tors. eta vs tors. theta energy: -49.111 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.241 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -543.859558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.859558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.428779 (E_RNA) where: Base-Base interactions energy: -398.157 where: short stacking energy: -155.736 Base-Backbone interact. energy: -0.001 local terms energy: -146.270680 where: bonds (distance) C4'-P energy: -21.178 bonds (distance) P-C4' energy: -25.800 flat angles C4'-P-C4' energy: -28.381 flat angles P-C4'-P energy: -20.663 tors. eta vs tors. theta energy: -50.249 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -537.194044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.194044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.554530 (E_RNA) where: Base-Base interactions energy: -395.312 where: short stacking energy: -151.515 Base-Backbone interact. energy: -0.125 local terms energy: -142.521063 where: bonds (distance) C4'-P energy: -22.506 bonds (distance) P-C4' energy: -25.434 flat angles C4'-P-C4' energy: -26.101 flat angles P-C4'-P energy: -21.732 tors. eta vs tors. theta energy: -46.748 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.403 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -453.534470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.534470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.146179 (E_RNA) where: Base-Base interactions energy: -352.966 where: short stacking energy: -135.425 Base-Backbone interact. energy: 0.218 local terms energy: -126.397543 where: bonds (distance) C4'-P energy: -18.031 bonds (distance) P-C4' energy: -22.967 flat angles C4'-P-C4' energy: -25.599 flat angles P-C4'-P energy: -16.906 tors. eta vs tors. theta energy: -42.896 Dist. restrs. and SS energy: 25.612 (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: 5 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -594.577672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.577672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.884136 (E_RNA) where: Base-Base interactions energy: -429.460 where: short stacking energy: -164.330 Base-Backbone interact. energy: -0.018 local terms energy: -165.405902 where: bonds (distance) C4'-P energy: -27.688 bonds (distance) P-C4' energy: -29.462 flat angles C4'-P-C4' energy: -33.654 flat angles P-C4'-P energy: -24.945 tors. eta vs tors. theta energy: -49.657 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -582.146753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.146753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.790074 (E_RNA) where: Base-Base interactions energy: -419.827 where: short stacking energy: -166.628 Base-Backbone interact. energy: -0.009 local terms energy: -162.954261 where: bonds (distance) C4'-P energy: -30.350 bonds (distance) P-C4' energy: -29.513 flat angles C4'-P-C4' energy: -33.549 flat angles P-C4'-P energy: -19.770 tors. eta vs tors. theta energy: -49.772 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -588.513126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.513126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.851790 (E_RNA) where: Base-Base interactions energy: -432.059 where: short stacking energy: -167.472 Base-Backbone interact. energy: 1.556 local terms energy: -158.348683 where: bonds (distance) C4'-P energy: -28.112 bonds (distance) P-C4' energy: -24.348 flat angles C4'-P-C4' energy: -31.750 flat angles P-C4'-P energy: -22.991 tors. eta vs tors. theta energy: -51.149 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: 9 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -576.332682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.332682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.739052 (E_RNA) where: Base-Base interactions energy: -418.910 where: short stacking energy: -155.480 Base-Backbone interact. energy: -0.009 local terms energy: -157.819613 where: bonds (distance) C4'-P energy: -22.070 bonds (distance) P-C4' energy: -26.808 flat angles C4'-P-C4' energy: -33.553 flat angles P-C4'-P energy: -24.631 tors. eta vs tors. theta energy: -50.757 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: 8 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -573.324566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.324566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.442878 (E_RNA) where: Base-Base interactions energy: -415.755 where: short stacking energy: -163.403 Base-Backbone interact. energy: -0.004 local terms energy: -157.683614 where: bonds (distance) C4'-P energy: -21.469 bonds (distance) P-C4' energy: -29.681 flat angles C4'-P-C4' energy: -34.074 flat angles P-C4'-P energy: -24.409 tors. eta vs tors. theta energy: -48.050 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -564.176734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.176734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.700287 (E_RNA) where: Base-Base interactions energy: -411.985 where: short stacking energy: -159.555 Base-Backbone interact. energy: -0.003 local terms energy: -152.712260 where: bonds (distance) C4'-P energy: -25.167 bonds (distance) P-C4' energy: -27.166 flat angles C4'-P-C4' energy: -30.645 flat angles P-C4'-P energy: -21.999 tors. eta vs tors. theta energy: -47.734 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: 7, replica: 2 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -557.411665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.411665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.660139 (E_RNA) where: Base-Base interactions energy: -407.551 where: short stacking energy: -153.157 Base-Backbone interact. energy: -0.001 local terms energy: -150.107799 where: bonds (distance) C4'-P energy: -19.407 bonds (distance) P-C4' energy: -28.405 flat angles C4'-P-C4' energy: -27.930 flat angles P-C4'-P energy: -25.408 tors. eta vs tors. theta energy: -48.959 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -536.886689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.886689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.289358 (E_RNA) where: Base-Base interactions energy: -393.490 where: short stacking energy: -141.996 Base-Backbone interact. energy: -0.007 local terms energy: -143.791778 where: bonds (distance) C4'-P energy: -23.809 bonds (distance) P-C4' energy: -22.638 flat angles C4'-P-C4' energy: -29.380 flat angles P-C4'-P energy: -20.663 tors. eta vs tors. theta energy: -47.302 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: 172 Temperature: 1.300000 Total energy: -525.605997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.605997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.847780 (E_RNA) where: Base-Base interactions energy: -385.819 where: short stacking energy: -145.735 Base-Backbone interact. energy: 0.142 local terms energy: -142.016676 where: bonds (distance) C4'-P energy: -18.563 bonds (distance) P-C4' energy: -27.668 flat angles C4'-P-C4' energy: -25.499 flat angles P-C4'-P energy: -21.867 tors. eta vs tors. theta energy: -48.420 Dist. restrs. and SS energy: 1.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.846 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -457.983707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.983707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.769409 (E_RNA) where: Base-Base interactions energy: -344.995 where: short stacking energy: -131.666 Base-Backbone interact. energy: -0.076 local terms energy: -137.698799 where: bonds (distance) C4'-P energy: -26.167 bonds (distance) P-C4' energy: -13.813 flat angles C4'-P-C4' energy: -30.407 flat angles P-C4'-P energy: -24.005 tors. eta vs tors. theta energy: -43.307 Dist. restrs. and SS energy: 24.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -593.561880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.561880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.750807 (E_RNA) where: Base-Base interactions energy: -425.250 where: short stacking energy: -161.038 Base-Backbone interact. energy: -0.012 local terms energy: -168.488704 where: bonds (distance) C4'-P energy: -26.876 bonds (distance) P-C4' energy: -32.662 flat angles C4'-P-C4' energy: -33.606 flat angles P-C4'-P energy: -25.068 tors. eta vs tors. theta energy: -50.276 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: 10 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -579.842388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.842388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.203834 (E_RNA) where: Base-Base interactions energy: -426.542 where: short stacking energy: -162.641 Base-Backbone interact. energy: -0.001 local terms energy: -153.660650 where: bonds (distance) C4'-P energy: -23.362 bonds (distance) P-C4' energy: -27.052 flat angles C4'-P-C4' energy: -33.438 flat angles P-C4'-P energy: -20.571 tors. eta vs tors. theta energy: -49.238 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: 1 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -582.427805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.427805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.691167 (E_RNA) where: Base-Base interactions energy: -421.299 where: short stacking energy: -163.701 Base-Backbone interact. energy: -0.140 local terms energy: -161.252344 where: bonds (distance) C4'-P energy: -25.922 bonds (distance) P-C4' energy: -23.966 flat angles C4'-P-C4' energy: -36.730 flat angles P-C4'-P energy: -24.023 tors. eta vs tors. theta energy: -50.611 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -577.307871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.307871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.568533 (E_RNA) where: Base-Base interactions energy: -424.061 where: short stacking energy: -155.868 Base-Backbone interact. energy: -0.006 local terms energy: -153.501945 where: bonds (distance) C4'-P energy: -28.260 bonds (distance) P-C4' energy: -23.384 flat angles C4'-P-C4' energy: -28.236 flat angles P-C4'-P energy: -23.452 tors. eta vs tors. theta energy: -50.170 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: 8 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -564.843018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.843018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.123777 (E_RNA) where: Base-Base interactions energy: -412.549 where: short stacking energy: -156.509 Base-Backbone interact. energy: -0.002 local terms energy: -152.573614 where: bonds (distance) C4'-P energy: -27.813 bonds (distance) P-C4' energy: -25.842 flat angles C4'-P-C4' energy: -30.020 flat angles P-C4'-P energy: -18.829 tors. eta vs tors. theta energy: -50.069 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -557.140203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.140203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.671379 (E_RNA) where: Base-Base interactions energy: -407.199 where: short stacking energy: -158.639 Base-Backbone interact. energy: -0.014 local terms energy: -150.458866 where: bonds (distance) C4'-P energy: -21.949 bonds (distance) P-C4' energy: -26.585 flat angles C4'-P-C4' energy: -29.525 flat angles P-C4'-P energy: -23.281 tors. eta vs tors. theta energy: -49.119 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -550.112106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.112106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.716322 (E_RNA) where: Base-Base interactions energy: -397.751 where: short stacking energy: -157.947 Base-Backbone interact. energy: -0.022 local terms energy: -152.943283 where: bonds (distance) C4'-P energy: -24.453 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -29.995 flat angles P-C4'-P energy: -21.743 tors. eta vs tors. theta energy: -49.912 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -526.370630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.370630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.465065 (E_RNA) where: Base-Base interactions energy: -388.863 where: short stacking energy: -143.274 Base-Backbone interact. energy: -0.599 local terms energy: -137.003673 where: bonds (distance) C4'-P energy: -22.234 bonds (distance) P-C4' energy: -19.544 flat angles C4'-P-C4' energy: -30.049 flat angles P-C4'-P energy: -14.820 tors. eta vs tors. theta energy: -50.356 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -528.031037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.031037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.101112 (E_RNA) where: Base-Base interactions energy: -391.730 where: short stacking energy: -150.164 Base-Backbone interact. energy: -0.011 local terms energy: -136.359904 where: bonds (distance) C4'-P energy: -24.342 bonds (distance) P-C4' energy: -18.537 flat angles C4'-P-C4' energy: -24.282 flat angles P-C4'-P energy: -19.436 tors. eta vs tors. theta energy: -49.763 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -475.723764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.723764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.349341 (E_RNA) where: Base-Base interactions energy: -372.462 where: short stacking energy: -144.930 Base-Backbone interact. energy: -0.003 local terms energy: -131.884394 where: bonds (distance) C4'-P energy: -16.665 bonds (distance) P-C4' energy: -22.442 flat angles C4'-P-C4' energy: -28.570 flat angles P-C4'-P energy: -17.905 tors. eta vs tors. theta energy: -46.302 Dist. restrs. and SS energy: 28.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -598.894827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.894827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.057324 (E_RNA) where: Base-Base interactions energy: -427.248 where: short stacking energy: -163.390 Base-Backbone interact. energy: -0.000 local terms energy: -171.809408 where: bonds (distance) C4'-P energy: -29.257 bonds (distance) P-C4' energy: -28.436 flat angles C4'-P-C4' energy: -35.672 flat angles P-C4'-P energy: -28.070 tors. eta vs tors. theta energy: -50.375 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: 174 Temperature: 0.950000 Total energy: -587.838001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.838001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.029040 (E_RNA) where: Base-Base interactions energy: -431.190 where: short stacking energy: -166.466 Base-Backbone interact. energy: -0.001 local terms energy: -157.744170 where: bonds (distance) C4'-P energy: -28.409 bonds (distance) P-C4' energy: -22.163 flat angles C4'-P-C4' energy: -32.667 flat angles P-C4'-P energy: -24.839 tors. eta vs tors. theta energy: -49.667 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.906 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -581.470353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.470353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.583891 (E_RNA) where: Base-Base interactions energy: -421.741 where: short stacking energy: -163.784 Base-Backbone interact. energy: -0.291 local terms energy: -159.551171 where: bonds (distance) C4'-P energy: -26.004 bonds (distance) P-C4' energy: -27.394 flat angles C4'-P-C4' energy: -31.676 flat angles P-C4'-P energy: -23.822 tors. eta vs tors. theta energy: -50.655 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: 1 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -570.950156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.950156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.275783 (E_RNA) where: Base-Base interactions energy: -416.656 where: short stacking energy: -158.011 Base-Backbone interact. energy: -0.004 local terms energy: -155.171232 where: bonds (distance) C4'-P energy: -24.176 bonds (distance) P-C4' energy: -25.936 flat angles C4'-P-C4' energy: -30.120 flat angles P-C4'-P energy: -28.420 tors. eta vs tors. theta energy: -46.519 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.555 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -578.749019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.749019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.759748 (E_RNA) where: Base-Base interactions energy: -429.933 where: short stacking energy: -166.464 Base-Backbone interact. energy: -0.001 local terms energy: -150.091891 where: bonds (distance) C4'-P energy: -22.165 bonds (distance) P-C4' energy: -24.467 flat angles C4'-P-C4' energy: -32.877 flat angles P-C4'-P energy: -19.924 tors. eta vs tors. theta energy: -50.658 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.266 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -564.026597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.026597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.472386 (E_RNA) where: Base-Base interactions energy: -414.809 where: short stacking energy: -161.060 Base-Backbone interact. energy: -0.003 local terms energy: -149.660807 where: bonds (distance) C4'-P energy: -21.080 bonds (distance) P-C4' energy: -27.395 flat angles C4'-P-C4' energy: -29.283 flat angles P-C4'-P energy: -22.124 tors. eta vs tors. theta energy: -49.779 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -533.851252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.851252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.335315 (E_RNA) where: Base-Base interactions energy: -393.684 where: short stacking energy: -147.341 Base-Backbone interact. energy: -0.192 local terms energy: -140.459508 where: bonds (distance) C4'-P energy: -28.393 bonds (distance) P-C4' energy: -21.243 flat angles C4'-P-C4' energy: -23.836 flat angles P-C4'-P energy: -18.038 tors. eta vs tors. theta energy: -48.949 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: 6 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -552.693592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.693592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.944131 (E_RNA) where: Base-Base interactions energy: -409.421 where: short stacking energy: -153.398 Base-Backbone interact. energy: -0.004 local terms energy: -143.519424 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -22.990 flat angles C4'-P-C4' energy: -29.238 flat angles P-C4'-P energy: -16.407 tors. eta vs tors. theta energy: -50.815 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: 174 Temperature: 1.300000 Total energy: -477.650805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.650805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.360474 (E_RNA) where: Base-Base interactions energy: -373.848 where: short stacking energy: -152.172 Base-Backbone interact. energy: -0.005 local terms energy: -128.507526 where: bonds (distance) C4'-P energy: -27.413 bonds (distance) P-C4' energy: -14.085 flat angles C4'-P-C4' energy: -24.788 flat angles P-C4'-P energy: -16.318 tors. eta vs tors. theta energy: -45.904 Dist. restrs. and SS energy: 24.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -522.169891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.169891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.672828 (E_RNA) where: Base-Base interactions energy: -392.453 where: short stacking energy: -152.221 Base-Backbone interact. energy: 0.208 local terms energy: -130.775001 where: bonds (distance) C4'-P energy: -12.292 bonds (distance) P-C4' energy: -19.576 flat angles C4'-P-C4' energy: -27.805 flat angles P-C4'-P energy: -25.013 tors. eta vs tors. theta energy: -46.088 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.348 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -600.660269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.660269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.956906 (E_RNA) where: Base-Base interactions energy: -437.744 where: short stacking energy: -170.692 Base-Backbone interact. energy: -0.001 local terms energy: -163.211628 where: bonds (distance) C4'-P energy: -19.453 bonds (distance) P-C4' energy: -32.782 flat angles C4'-P-C4' energy: -32.226 flat angles P-C4'-P energy: -25.202 tors. eta vs tors. theta energy: -53.548 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -583.981981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.981981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.565906 (E_RNA) where: Base-Base interactions energy: -429.816 where: short stacking energy: -163.891 Base-Backbone interact. energy: -0.001 local terms energy: -154.749220 where: bonds (distance) C4'-P energy: -25.933 bonds (distance) P-C4' energy: -21.988 flat angles C4'-P-C4' energy: -31.283 flat angles P-C4'-P energy: -24.494 tors. eta vs tors. theta energy: -51.052 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -580.354866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.354866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.509703 (E_RNA) where: Base-Base interactions energy: -424.304 where: short stacking energy: -159.724 Base-Backbone interact. energy: -0.004 local terms energy: -156.202598 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -31.079 flat angles C4'-P-C4' energy: -30.976 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: -46.270 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: 2 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -573.607924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.607924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.722562 (E_RNA) where: Base-Base interactions energy: -413.790 where: short stacking energy: -159.915 Base-Backbone interact. energy: -0.012 local terms energy: -159.920396 where: bonds (distance) C4'-P energy: -20.679 bonds (distance) P-C4' energy: -30.908 flat angles C4'-P-C4' energy: -33.625 flat angles P-C4'-P energy: -23.929 tors. eta vs tors. theta energy: -50.779 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: 1 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -565.023797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.023797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.273468 (E_RNA) where: Base-Base interactions energy: -416.995 where: short stacking energy: -165.262 Base-Backbone interact. energy: -0.026 local terms energy: -152.284820 where: bonds (distance) C4'-P energy: -25.578 bonds (distance) P-C4' energy: -23.898 flat angles C4'-P-C4' energy: -30.408 flat angles P-C4'-P energy: -22.633 tors. eta vs tors. theta energy: -49.766 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.032 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -565.278092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.278092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.718186 (E_RNA) where: Base-Base interactions energy: -408.372 where: short stacking energy: -154.776 Base-Backbone interact. energy: -0.418 local terms energy: -156.927594 where: bonds (distance) C4'-P energy: -23.990 bonds (distance) P-C4' energy: -30.111 flat angles C4'-P-C4' energy: -31.290 flat angles P-C4'-P energy: -23.161 tors. eta vs tors. theta energy: -48.376 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -542.249839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.249839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.861023 (E_RNA) where: Base-Base interactions energy: -406.538 where: short stacking energy: -151.920 Base-Backbone interact. energy: -0.004 local terms energy: -136.318187 where: bonds (distance) C4'-P energy: -17.922 bonds (distance) P-C4' energy: -31.968 flat angles C4'-P-C4' energy: -25.329 flat angles P-C4'-P energy: -13.994 tors. eta vs tors. theta energy: -47.106 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -555.065224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.065224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.318439 (E_RNA) where: Base-Base interactions energy: -406.481 where: short stacking energy: -157.346 Base-Backbone interact. energy: -0.001 local terms energy: -148.836976 where: bonds (distance) C4'-P energy: -18.919 bonds (distance) P-C4' energy: -28.416 flat angles C4'-P-C4' energy: -27.827 flat angles P-C4'-P energy: -23.473 tors. eta vs tors. theta energy: -50.202 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -485.219660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.219660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.121186 (E_RNA) where: Base-Base interactions energy: -372.202 where: short stacking energy: -150.943 Base-Backbone interact. energy: -0.171 local terms energy: -138.748044 where: bonds (distance) C4'-P energy: -26.997 bonds (distance) P-C4' energy: -23.482 flat angles C4'-P-C4' energy: -29.955 flat angles P-C4'-P energy: -12.948 tors. eta vs tors. theta energy: -45.367 Dist. restrs. and SS energy: 25.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -536.668296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.668296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.042607 (E_RNA) where: Base-Base interactions energy: -394.061 where: short stacking energy: -150.467 Base-Backbone interact. energy: -0.126 local terms energy: -142.855454 where: bonds (distance) C4'-P energy: -16.137 bonds (distance) P-C4' energy: -27.594 flat angles C4'-P-C4' energy: -26.917 flat angles P-C4'-P energy: -25.569 tors. eta vs tors. theta energy: -46.638 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -599.188297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.188297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.289535 (E_RNA) where: Base-Base interactions energy: -430.267 where: short stacking energy: -169.752 Base-Backbone interact. energy: -0.000 local terms energy: -169.022088 where: bonds (distance) C4'-P energy: -28.783 bonds (distance) P-C4' energy: -31.551 flat angles C4'-P-C4' energy: -31.952 flat angles P-C4'-P energy: -26.320 tors. eta vs tors. theta energy: -50.416 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -590.713264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.713264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.849962 (E_RNA) where: Base-Base interactions energy: -423.776 where: short stacking energy: -158.144 Base-Backbone interact. energy: -0.002 local terms energy: -167.071536 where: bonds (distance) C4'-P energy: -31.058 bonds (distance) P-C4' energy: -29.418 flat angles C4'-P-C4' energy: -32.464 flat angles P-C4'-P energy: -25.072 tors. eta vs tors. theta energy: -49.060 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -579.601628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.601628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.809413 (E_RNA) where: Base-Base interactions energy: -420.116 where: short stacking energy: -157.655 Base-Backbone interact. energy: -0.036 local terms energy: -159.985054 where: bonds (distance) C4'-P energy: -29.392 bonds (distance) P-C4' energy: -28.098 flat angles C4'-P-C4' energy: -32.135 flat angles P-C4'-P energy: -21.833 tors. eta vs tors. theta energy: -48.527 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.328 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -574.553146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.553146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.805009 (E_RNA) where: Base-Base interactions energy: -414.983 where: short stacking energy: -159.823 Base-Backbone interact. energy: -0.001 local terms energy: -159.820782 where: bonds (distance) C4'-P energy: -29.137 bonds (distance) P-C4' energy: -31.397 flat angles C4'-P-C4' energy: -32.436 flat angles P-C4'-P energy: -18.222 tors. eta vs tors. theta energy: -48.628 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: 8 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -574.270821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.270821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.104117 (E_RNA) where: Base-Base interactions energy: -416.342 where: short stacking energy: -160.738 Base-Backbone interact. energy: -0.001 local terms energy: -158.760926 where: bonds (distance) C4'-P energy: -25.191 bonds (distance) P-C4' energy: -27.895 flat angles C4'-P-C4' energy: -31.789 flat angles P-C4'-P energy: -21.926 tors. eta vs tors. theta energy: -51.960 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: 6, replica: 1 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -557.408318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.408318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.923890 (E_RNA) where: Base-Base interactions energy: -423.132 where: short stacking energy: -162.471 Base-Backbone interact. energy: 0.243 local terms energy: -135.337045 where: bonds (distance) C4'-P energy: -11.707 bonds (distance) P-C4' energy: -29.239 flat angles C4'-P-C4' energy: -28.223 flat angles P-C4'-P energy: -19.332 tors. eta vs tors. theta energy: -46.836 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.303 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -561.720474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.720474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.313769 (E_RNA) where: Base-Base interactions energy: -412.648 where: short stacking energy: -157.574 Base-Backbone interact. energy: -0.002 local terms energy: -149.663924 where: bonds (distance) C4'-P energy: -16.462 bonds (distance) P-C4' energy: -32.306 flat angles C4'-P-C4' energy: -29.699 flat angles P-C4'-P energy: -21.725 tors. eta vs tors. theta energy: -49.472 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -543.623196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.623196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.165894 (E_RNA) where: Base-Base interactions energy: -400.267 where: short stacking energy: -150.866 Base-Backbone interact. energy: -0.003 local terms energy: -143.896522 where: bonds (distance) C4'-P energy: -23.213 bonds (distance) P-C4' energy: -20.226 flat angles C4'-P-C4' energy: -26.919 flat angles P-C4'-P energy: -25.215 tors. eta vs tors. theta energy: -48.324 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: 9, replica: 7 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -536.803159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.803159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.278379 (E_RNA) where: Base-Base interactions energy: -398.344 where: short stacking energy: -152.177 Base-Backbone interact. energy: -0.001 local terms energy: -138.933521 where: bonds (distance) C4'-P energy: -17.447 bonds (distance) P-C4' energy: -26.773 flat angles C4'-P-C4' energy: -26.355 flat angles P-C4'-P energy: -21.634 tors. eta vs tors. theta energy: -46.725 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: 10, replica: 3 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -477.013388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.013388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.474995 (E_RNA) where: Base-Base interactions energy: -366.508 where: short stacking energy: -144.097 Base-Backbone interact. energy: -0.000 local terms energy: -137.967133 where: bonds (distance) C4'-P energy: -16.235 bonds (distance) P-C4' energy: -24.860 flat angles C4'-P-C4' energy: -31.154 flat angles P-C4'-P energy: -21.055 tors. eta vs tors. theta energy: -44.662 Dist. restrs. and SS energy: 27.462 (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: 10 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -603.754182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.754182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.036102 (E_RNA) where: Base-Base interactions energy: -437.127 where: short stacking energy: -171.267 Base-Backbone interact. energy: -0.000 local terms energy: -166.908275 where: bonds (distance) C4'-P energy: -31.761 bonds (distance) P-C4' energy: -28.991 flat angles C4'-P-C4' energy: -32.367 flat angles P-C4'-P energy: -25.037 tors. eta vs tors. theta energy: -48.753 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -597.813601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.813601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.952431 (E_RNA) where: Base-Base interactions energy: -429.860 where: short stacking energy: -162.428 Base-Backbone interact. energy: 0.086 local terms energy: -168.178659 where: bonds (distance) C4'-P energy: -31.037 bonds (distance) P-C4' energy: -27.672 flat angles C4'-P-C4' energy: -32.751 flat angles P-C4'-P energy: -24.051 tors. eta vs tors. theta energy: -52.668 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -576.760034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.760034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.013305 (E_RNA) where: Base-Base interactions energy: -418.016 where: short stacking energy: -159.344 Base-Backbone interact. energy: -0.002 local terms energy: -158.994777 where: bonds (distance) C4'-P energy: -22.397 bonds (distance) P-C4' energy: -27.179 flat angles C4'-P-C4' energy: -32.915 flat angles P-C4'-P energy: -26.184 tors. eta vs tors. theta energy: -50.319 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -580.090395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.090395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.491918 (E_RNA) where: Base-Base interactions energy: -422.371 where: short stacking energy: -166.062 Base-Backbone interact. energy: -0.001 local terms energy: -158.120030 where: bonds (distance) C4'-P energy: -25.130 bonds (distance) P-C4' energy: -30.895 flat angles C4'-P-C4' energy: -29.280 flat angles P-C4'-P energy: -22.266 tors. eta vs tors. theta energy: -50.549 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: 8 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -568.829113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.829113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.896737 (E_RNA) where: Base-Base interactions energy: -418.489 where: short stacking energy: -161.946 Base-Backbone interact. energy: -0.000 local terms energy: -150.407021 where: bonds (distance) C4'-P energy: -27.808 bonds (distance) P-C4' energy: -19.740 flat angles C4'-P-C4' energy: -30.755 flat angles P-C4'-P energy: -21.355 tors. eta vs tors. theta energy: -50.750 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -568.319342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.319342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.687432 (E_RNA) where: Base-Base interactions energy: -418.300 where: short stacking energy: -167.774 Base-Backbone interact. energy: -0.012 local terms energy: -150.375545 where: bonds (distance) C4'-P energy: -20.395 bonds (distance) P-C4' energy: -29.044 flat angles C4'-P-C4' energy: -29.536 flat angles P-C4'-P energy: -22.610 tors. eta vs tors. theta energy: -48.790 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: 1 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -549.260470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.260470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.661978 (E_RNA) where: Base-Base interactions energy: -409.101 where: short stacking energy: -151.184 Base-Backbone interact. energy: -0.016 local terms energy: -140.646492 where: bonds (distance) C4'-P energy: -22.719 bonds (distance) P-C4' energy: -19.723 flat angles C4'-P-C4' energy: -29.279 flat angles P-C4'-P energy: -20.872 tors. eta vs tors. theta energy: -48.054 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -548.950957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.950957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.462097 (E_RNA) where: Base-Base interactions energy: -406.566 where: short stacking energy: -157.112 Base-Backbone interact. energy: -0.002 local terms energy: -142.933876 where: bonds (distance) C4'-P energy: -20.162 bonds (distance) P-C4' energy: -25.856 flat angles C4'-P-C4' energy: -26.226 flat angles P-C4'-P energy: -21.566 tors. eta vs tors. theta energy: -49.124 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -552.093043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.093043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.449928 (E_RNA) where: Base-Base interactions energy: -396.759 where: short stacking energy: -155.786 Base-Backbone interact. energy: -0.357 local terms energy: -155.333494 where: bonds (distance) C4'-P energy: -25.841 bonds (distance) P-C4' energy: -32.166 flat angles C4'-P-C4' energy: -31.244 flat angles P-C4'-P energy: -17.463 tors. eta vs tors. theta energy: -48.620 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: 3 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -467.658543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.658543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.115118 (E_RNA) where: Base-Base interactions energy: -359.997 where: short stacking energy: -139.381 Base-Backbone interact. energy: -0.628 local terms energy: -135.489739 where: bonds (distance) C4'-P energy: -28.293 bonds (distance) P-C4' energy: -28.286 flat angles C4'-P-C4' energy: -17.194 flat angles P-C4'-P energy: -17.314 tors. eta vs tors. theta energy: -44.403 Dist. restrs. and SS energy: 28.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -593.417064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.417064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.588117 (E_RNA) where: Base-Base interactions energy: -426.961 where: short stacking energy: -162.432 Base-Backbone interact. energy: -0.001 local terms energy: -166.626193 where: bonds (distance) C4'-P energy: -28.785 bonds (distance) P-C4' energy: -31.656 flat angles C4'-P-C4' energy: -29.669 flat angles P-C4'-P energy: -27.887 tors. eta vs tors. theta energy: -48.628 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: 9 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -592.739230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.739230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.559602 (E_RNA) where: Base-Base interactions energy: -429.715 where: short stacking energy: -167.697 Base-Backbone interact. energy: 0.869 local terms energy: -164.713076 where: bonds (distance) C4'-P energy: -32.111 bonds (distance) P-C4' energy: -28.075 flat angles C4'-P-C4' energy: -29.917 flat angles P-C4'-P energy: -25.124 tors. eta vs tors. theta energy: -49.486 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -581.367119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.367119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.019828 (E_RNA) where: Base-Base interactions energy: -413.353 where: short stacking energy: -163.170 Base-Backbone interact. energy: -0.521 local terms energy: -168.146317 where: bonds (distance) C4'-P energy: -29.798 bonds (distance) P-C4' energy: -32.299 flat angles C4'-P-C4' energy: -30.888 flat angles P-C4'-P energy: -24.722 tors. eta vs tors. theta energy: -50.439 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: 4, replica: 2 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -569.690934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.690934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.975691 (E_RNA) where: Base-Base interactions energy: -414.847 where: short stacking energy: -155.173 Base-Backbone interact. energy: -0.009 local terms energy: -155.119332 where: bonds (distance) C4'-P energy: -26.217 bonds (distance) P-C4' energy: -29.479 flat angles C4'-P-C4' energy: -30.534 flat angles P-C4'-P energy: -19.507 tors. eta vs tors. theta energy: -49.382 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -565.712521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.712521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.879064 (E_RNA) where: Base-Base interactions energy: -418.488 where: short stacking energy: -158.616 Base-Backbone interact. energy: -0.001 local terms energy: -147.390075 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -24.284 flat angles C4'-P-C4' energy: -30.775 flat angles P-C4'-P energy: -17.605 tors. eta vs tors. theta energy: -50.044 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: 6 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -563.642793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.642793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.010750 (E_RNA) where: Base-Base interactions energy: -414.874 where: short stacking energy: -159.806 Base-Backbone interact. energy: -0.003 local terms energy: -149.939099 where: bonds (distance) C4'-P energy: -28.730 bonds (distance) P-C4' energy: -29.082 flat angles C4'-P-C4' energy: -23.468 flat angles P-C4'-P energy: -20.925 tors. eta vs tors. theta energy: -47.734 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.805 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -550.523456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.523456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.657341 (E_RNA) where: Base-Base interactions energy: -406.702 where: short stacking energy: -158.796 Base-Backbone interact. energy: -0.010 local terms energy: -143.945236 where: bonds (distance) C4'-P energy: -17.527 bonds (distance) P-C4' energy: -26.616 flat angles C4'-P-C4' energy: -27.699 flat angles P-C4'-P energy: -23.921 tors. eta vs tors. theta energy: -48.183 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -535.453490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.453490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.334428 (E_RNA) where: Base-Base interactions energy: -396.597 where: short stacking energy: -150.546 Base-Backbone interact. energy: -0.149 local terms energy: -139.788590 where: bonds (distance) C4'-P energy: -21.283 bonds (distance) P-C4' energy: -21.103 flat angles C4'-P-C4' energy: -27.463 flat angles P-C4'-P energy: -23.586 tors. eta vs tors. theta energy: -46.354 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -534.122763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.122763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.377470 (E_RNA) where: Base-Base interactions energy: -401.644 where: short stacking energy: -150.541 Base-Backbone interact. energy: 0.627 local terms energy: -134.360612 where: bonds (distance) C4'-P energy: -16.400 bonds (distance) P-C4' energy: -20.645 flat angles C4'-P-C4' energy: -28.692 flat angles P-C4'-P energy: -22.440 tors. eta vs tors. theta energy: -46.182 Dist. restrs. and SS energy: 1.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -476.992539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.992539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.246995 (E_RNA) where: Base-Base interactions energy: -365.120 where: short stacking energy: -146.542 Base-Backbone interact. energy: -0.157 local terms energy: -136.970523 where: bonds (distance) C4'-P energy: -17.128 bonds (distance) P-C4' energy: -22.270 flat angles C4'-P-C4' energy: -28.641 flat angles P-C4'-P energy: -19.809 tors. eta vs tors. theta energy: -49.124 Dist. restrs. and SS energy: 25.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -598.122771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.122771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.210936 (E_RNA) where: Base-Base interactions energy: -428.384 where: short stacking energy: -163.874 Base-Backbone interact. energy: -0.000 local terms energy: -169.827220 where: bonds (distance) C4'-P energy: -29.982 bonds (distance) P-C4' energy: -33.062 flat angles C4'-P-C4' energy: -33.264 flat angles P-C4'-P energy: -22.772 tors. eta vs tors. theta energy: -50.748 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: 5 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -589.646553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.646553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.153753 (E_RNA) where: Base-Base interactions energy: -424.100 where: short stacking energy: -161.271 Base-Backbone interact. energy: -0.000 local terms energy: -166.053316 where: bonds (distance) C4'-P energy: -29.269 bonds (distance) P-C4' energy: -28.412 flat angles C4'-P-C4' energy: -33.402 flat angles P-C4'-P energy: -24.212 tors. eta vs tors. theta energy: -50.758 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: 3, replica: 9 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -585.233587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.233587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.378305 (E_RNA) where: Base-Base interactions energy: -422.520 where: short stacking energy: -162.876 Base-Backbone interact. energy: -0.015 local terms energy: -162.870566 where: bonds (distance) C4'-P energy: -28.176 bonds (distance) P-C4' energy: -28.616 flat angles C4'-P-C4' energy: -29.451 flat angles P-C4'-P energy: -26.171 tors. eta vs tors. theta energy: -50.456 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -582.371485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.371485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.583304 (E_RNA) where: Base-Base interactions energy: -417.995 where: short stacking energy: -157.495 Base-Backbone interact. energy: -0.024 local terms energy: -164.563906 where: bonds (distance) C4'-P energy: -26.458 bonds (distance) P-C4' energy: -31.037 flat angles C4'-P-C4' energy: -33.144 flat angles P-C4'-P energy: -22.247 tors. eta vs tors. theta energy: -51.678 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: 8 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -555.445140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.445140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.904812 (E_RNA) where: Base-Base interactions energy: -408.709 where: short stacking energy: -159.889 Base-Backbone interact. energy: -0.008 local terms energy: -147.187743 where: bonds (distance) C4'-P energy: -18.237 bonds (distance) P-C4' energy: -30.629 flat angles C4'-P-C4' energy: -31.627 flat angles P-C4'-P energy: -18.400 tors. eta vs tors. theta energy: -48.294 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -556.616310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.616310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.317890 (E_RNA) where: Base-Base interactions energy: -404.653 where: short stacking energy: -153.934 Base-Backbone interact. energy: -0.025 local terms energy: -152.738036 where: bonds (distance) C4'-P energy: -22.960 bonds (distance) P-C4' energy: -27.435 flat angles C4'-P-C4' energy: -30.141 flat angles P-C4'-P energy: -26.268 tors. eta vs tors. theta energy: -45.934 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -560.365227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.365227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.566111 (E_RNA) where: Base-Base interactions energy: -409.667 where: short stacking energy: -158.671 Base-Backbone interact. energy: -0.001 local terms energy: -150.897637 where: bonds (distance) C4'-P energy: -27.089 bonds (distance) P-C4' energy: -25.658 flat angles C4'-P-C4' energy: -28.840 flat angles P-C4'-P energy: -22.408 tors. eta vs tors. theta energy: -46.903 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -553.832600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.832600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.516337 (E_RNA) where: Base-Base interactions energy: -399.965 where: short stacking energy: -151.755 Base-Backbone interact. energy: 0.043 local terms energy: -154.595215 where: bonds (distance) C4'-P energy: -24.731 bonds (distance) P-C4' energy: -29.070 flat angles C4'-P-C4' energy: -30.547 flat angles P-C4'-P energy: -20.254 tors. eta vs tors. theta energy: -49.993 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: 9, replica: 7 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -540.374844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.374844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.960290 (E_RNA) where: Base-Base interactions energy: -389.010 where: short stacking energy: -141.737 Base-Backbone interact. energy: -0.002 local terms energy: -151.948697 where: bonds (distance) C4'-P energy: -23.775 bonds (distance) P-C4' energy: -28.147 flat angles C4'-P-C4' energy: -30.504 flat angles P-C4'-P energy: -19.130 tors. eta vs tors. theta energy: -50.393 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: 10, replica: 3 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -481.814017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.814017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.890003 (E_RNA) where: Base-Base interactions energy: -372.858 where: short stacking energy: -153.839 Base-Backbone interact. energy: -0.002 local terms energy: -131.029791 where: bonds (distance) C4'-P energy: -27.974 bonds (distance) P-C4' energy: -18.514 flat angles C4'-P-C4' energy: -29.030 flat angles P-C4'-P energy: -11.645 tors. eta vs tors. theta energy: -43.868 Dist. restrs. and SS energy: 22.076 (S_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: 180 Temperature: 0.900000 Total energy: -590.413475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.413475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.804373 (E_RNA) where: Base-Base interactions energy: -427.558 where: short stacking energy: -168.165 Base-Backbone interact. energy: -0.001 local terms energy: -163.245200 where: bonds (distance) C4'-P energy: -32.017 bonds (distance) P-C4' energy: -31.818 flat angles C4'-P-C4' energy: -28.927 flat angles P-C4'-P energy: -22.013 tors. eta vs tors. theta energy: -48.470 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -596.087512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.087512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.330300 (E_RNA) where: Base-Base interactions energy: -435.607 where: short stacking energy: -167.420 Base-Backbone interact. energy: -0.001 local terms energy: -160.722356 where: bonds (distance) C4'-P energy: -29.166 bonds (distance) P-C4' energy: -25.344 flat angles C4'-P-C4' energy: -32.163 flat angles P-C4'-P energy: -22.258 tors. eta vs tors. theta energy: -51.790 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: 180 Temperature: 1.000000 Total energy: -580.227798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.227798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.559290 (E_RNA) where: Base-Base interactions energy: -422.610 where: short stacking energy: -159.661 Base-Backbone interact. energy: -0.001 local terms energy: -159.005873 where: bonds (distance) C4'-P energy: -27.837 bonds (distance) P-C4' energy: -25.337 flat angles C4'-P-C4' energy: -32.129 flat angles P-C4'-P energy: -23.220 tors. eta vs tors. theta energy: -50.483 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.057 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -573.854127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.854127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.252604 (E_RNA) where: Base-Base interactions energy: -416.444 where: short stacking energy: -168.204 Base-Backbone interact. energy: -0.002 local terms energy: -157.806767 where: bonds (distance) C4'-P energy: -27.833 bonds (distance) P-C4' energy: -21.490 flat angles C4'-P-C4' energy: -33.781 flat angles P-C4'-P energy: -25.267 tors. eta vs tors. theta energy: -49.436 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -576.040638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.040638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.113401 (E_RNA) where: Base-Base interactions energy: -420.846 where: short stacking energy: -158.522 Base-Backbone interact. energy: -0.002 local terms energy: -155.527179 where: bonds (distance) C4'-P energy: -25.253 bonds (distance) P-C4' energy: -23.951 flat angles C4'-P-C4' energy: -31.808 flat angles P-C4'-P energy: -25.178 tors. eta vs tors. theta energy: -49.337 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -554.679375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.679375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.949813 (E_RNA) where: Base-Base interactions energy: -414.468 where: short stacking energy: -161.921 Base-Backbone interact. energy: -0.011 local terms energy: -140.471144 where: bonds (distance) C4'-P energy: -25.189 bonds (distance) P-C4' energy: -16.993 flat angles C4'-P-C4' energy: -31.708 flat angles P-C4'-P energy: -18.931 tors. eta vs tors. theta energy: -47.650 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: 4 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -548.326441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.326441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.470491 (E_RNA) where: Base-Base interactions energy: -404.424 where: short stacking energy: -154.653 Base-Backbone interact. energy: -0.001 local terms energy: -144.045408 where: bonds (distance) C4'-P energy: -21.363 bonds (distance) P-C4' energy: -26.366 flat angles C4'-P-C4' energy: -29.607 flat angles P-C4'-P energy: -18.602 tors. eta vs tors. theta energy: -48.107 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: 6 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -553.868712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.868712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.581220 (E_RNA) where: Base-Base interactions energy: -406.982 where: short stacking energy: -162.713 Base-Backbone interact. energy: -0.002 local terms energy: -147.596747 where: bonds (distance) C4'-P energy: -27.099 bonds (distance) P-C4' energy: -16.233 flat angles C4'-P-C4' energy: -30.825 flat angles P-C4'-P energy: -22.136 tors. eta vs tors. theta energy: -51.303 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -533.935721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.935721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.240450 (E_RNA) where: Base-Base interactions energy: -396.699 where: short stacking energy: -151.192 Base-Backbone interact. energy: -0.239 local terms energy: -139.302983 where: bonds (distance) C4'-P energy: -20.348 bonds (distance) P-C4' energy: -28.275 flat angles C4'-P-C4' energy: -24.665 flat angles P-C4'-P energy: -19.696 tors. eta vs tors. theta energy: -46.319 Dist. restrs. and SS energy: 2.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -463.936849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.936849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.511332 (E_RNA) where: Base-Base interactions energy: -361.830 where: short stacking energy: -140.102 Base-Backbone interact. energy: -0.002 local terms energy: -125.679209 where: bonds (distance) C4'-P energy: -22.311 bonds (distance) P-C4' energy: -21.711 flat angles C4'-P-C4' energy: -20.988 flat angles P-C4'-P energy: -14.089 tors. eta vs tors. theta energy: -46.580 Dist. restrs. and SS energy: 23.574 (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: 10 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -595.311386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.311386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.513814 (E_RNA) where: Base-Base interactions energy: -431.978 where: short stacking energy: -165.140 Base-Backbone interact. energy: -0.002 local terms energy: -163.534423 where: bonds (distance) C4'-P energy: -27.756 bonds (distance) P-C4' energy: -29.756 flat angles C4'-P-C4' energy: -31.241 flat angles P-C4'-P energy: -23.371 tors. eta vs tors. theta energy: -51.411 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -593.973091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.973091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.153753 (E_RNA) where: Base-Base interactions energy: -431.645 where: short stacking energy: -166.225 Base-Backbone interact. energy: -0.018 local terms energy: -162.490686 where: bonds (distance) C4'-P energy: -28.359 bonds (distance) P-C4' energy: -27.453 flat angles C4'-P-C4' energy: -30.930 flat angles P-C4'-P energy: -23.051 tors. eta vs tors. theta energy: -52.698 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -583.929568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.929568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.408785 (E_RNA) where: Base-Base interactions energy: -420.956 where: short stacking energy: -162.784 Base-Backbone interact. energy: -0.001 local terms energy: -163.451785 where: bonds (distance) C4'-P energy: -29.487 bonds (distance) P-C4' energy: -29.382 flat angles C4'-P-C4' energy: -31.496 flat angles P-C4'-P energy: -21.880 tors. eta vs tors. theta energy: -51.208 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: 4, replica: 1 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -581.095169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.095169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.306100 (E_RNA) where: Base-Base interactions energy: -414.676 where: short stacking energy: -162.815 Base-Backbone interact. energy: -0.003 local terms energy: -168.476596 where: bonds (distance) C4'-P energy: -26.685 bonds (distance) P-C4' energy: -30.058 flat angles C4'-P-C4' energy: -33.405 flat angles P-C4'-P energy: -27.481 tors. eta vs tors. theta energy: -50.847 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.850 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -571.014529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.014529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.217886 (E_RNA) where: Base-Base interactions energy: -411.870 where: short stacking energy: -155.156 Base-Backbone interact. energy: -0.023 local terms energy: -159.325341 where: bonds (distance) C4'-P energy: -26.097 bonds (distance) P-C4' energy: -32.121 flat angles C4'-P-C4' energy: -32.165 flat angles P-C4'-P energy: -17.477 tors. eta vs tors. theta energy: -51.466 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: 181 Temperature: 1.150000 Total energy: -559.610781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.610781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.029063 (E_RNA) where: Base-Base interactions energy: -404.957 where: short stacking energy: -155.721 Base-Backbone interact. energy: -0.228 local terms energy: -154.843991 where: bonds (distance) C4'-P energy: -22.694 bonds (distance) P-C4' energy: -27.744 flat angles C4'-P-C4' energy: -30.669 flat angles P-C4'-P energy: -23.749 tors. eta vs tors. theta energy: -49.988 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: 8 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -542.209319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.209319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.602895 (E_RNA) where: Base-Base interactions energy: -392.143 where: short stacking energy: -150.842 Base-Backbone interact. energy: -0.010 local terms energy: -150.449629 where: bonds (distance) C4'-P energy: -24.957 bonds (distance) P-C4' energy: -25.282 flat angles C4'-P-C4' energy: -28.835 flat angles P-C4'-P energy: -23.867 tors. eta vs tors. theta energy: -47.510 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -553.693762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.693762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.926350 (E_RNA) where: Base-Base interactions energy: -404.955 where: short stacking energy: -150.609 Base-Backbone interact. energy: -0.001 local terms energy: -148.970710 where: bonds (distance) C4'-P energy: -26.205 bonds (distance) P-C4' energy: -20.292 flat angles C4'-P-C4' energy: -27.566 flat angles P-C4'-P energy: -24.458 tors. eta vs tors. theta energy: -50.450 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: 6 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -544.690343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.690343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.887285 (E_RNA) where: Base-Base interactions energy: -405.716 where: short stacking energy: -155.037 Base-Backbone interact. energy: -0.001 local terms energy: -139.169738 where: bonds (distance) C4'-P energy: -22.969 bonds (distance) P-C4' energy: -22.825 flat angles C4'-P-C4' energy: -28.168 flat angles P-C4'-P energy: -19.763 tors. eta vs tors. theta energy: -45.445 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: 3 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -414.546665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.546665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.963009 (E_RNA) where: Base-Base interactions energy: -326.651 where: short stacking energy: -128.559 Base-Backbone interact. energy: -0.011 local terms energy: -111.300909 where: bonds (distance) C4'-P energy: -15.585 bonds (distance) P-C4' energy: -24.469 flat angles C4'-P-C4' energy: -19.573 flat angles P-C4'-P energy: -18.125 tors. eta vs tors. theta energy: -33.549 Dist. restrs. and SS energy: 23.416 (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: 10 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -592.322942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.322942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.591959 (E_RNA) where: Base-Base interactions energy: -431.633 where: short stacking energy: -169.023 Base-Backbone interact. energy: -0.001 local terms energy: -160.957979 where: bonds (distance) C4'-P energy: -27.979 bonds (distance) P-C4' energy: -25.613 flat angles C4'-P-C4' energy: -32.425 flat angles P-C4'-P energy: -24.583 tors. eta vs tors. theta energy: -50.358 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -584.901356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.901356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.083029 (E_RNA) where: Base-Base interactions energy: -423.535 where: short stacking energy: -162.656 Base-Backbone interact. energy: -0.001 local terms energy: -161.547074 where: bonds (distance) C4'-P energy: -32.358 bonds (distance) P-C4' energy: -24.237 flat angles C4'-P-C4' energy: -31.468 flat angles P-C4'-P energy: -25.664 tors. eta vs tors. theta energy: -47.821 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -575.609707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.609707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.322466 (E_RNA) where: Base-Base interactions energy: -420.976 where: short stacking energy: -162.678 Base-Backbone interact. energy: -0.006 local terms energy: -155.340938 where: bonds (distance) C4'-P energy: -26.755 bonds (distance) P-C4' energy: -22.541 flat angles C4'-P-C4' energy: -33.252 flat angles P-C4'-P energy: -23.034 tors. eta vs tors. theta energy: -49.758 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -577.277363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.277363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.720813 (E_RNA) where: Base-Base interactions energy: -422.278 where: short stacking energy: -160.773 Base-Backbone interact. energy: -0.010 local terms energy: -155.907428 where: bonds (distance) C4'-P energy: -21.100 bonds (distance) P-C4' energy: -27.571 flat angles C4'-P-C4' energy: -31.164 flat angles P-C4'-P energy: -24.405 tors. eta vs tors. theta energy: -51.668 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.474 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -562.456523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.456523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.604243 (E_RNA) where: Base-Base interactions energy: -408.244 where: short stacking energy: -154.481 Base-Backbone interact. energy: -0.124 local terms energy: -154.236376 where: bonds (distance) C4'-P energy: -29.061 bonds (distance) P-C4' energy: -22.245 flat angles C4'-P-C4' energy: -32.207 flat angles P-C4'-P energy: -20.885 tors. eta vs tors. theta energy: -49.837 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: 4 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -576.517711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.517711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.332541 (E_RNA) where: Base-Base interactions energy: -416.348 where: short stacking energy: -163.487 Base-Backbone interact. energy: -0.282 local terms energy: -160.702634 where: bonds (distance) C4'-P energy: -24.919 bonds (distance) P-C4' energy: -27.616 flat angles C4'-P-C4' energy: -32.654 flat angles P-C4'-P energy: -23.277 tors. eta vs tors. theta energy: -52.236 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -553.940509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.940509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.293411 (E_RNA) where: Base-Base interactions energy: -408.006 where: short stacking energy: -153.792 Base-Backbone interact. energy: -0.043 local terms energy: -146.244290 where: bonds (distance) C4'-P energy: -21.239 bonds (distance) P-C4' energy: -28.190 flat angles C4'-P-C4' energy: -28.877 flat angles P-C4'-P energy: -20.566 tors. eta vs tors. theta energy: -47.374 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -541.196179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.196179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.368173 (E_RNA) where: Base-Base interactions energy: -396.091 where: short stacking energy: -147.930 Base-Backbone interact. energy: -0.002 local terms energy: -145.275577 where: bonds (distance) C4'-P energy: -24.485 bonds (distance) P-C4' energy: -24.339 flat angles C4'-P-C4' energy: -27.080 flat angles P-C4'-P energy: -21.675 tors. eta vs tors. theta energy: -47.697 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -538.093298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.093298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.711994 (E_RNA) where: Base-Base interactions energy: -395.833 where: short stacking energy: -152.562 Base-Backbone interact. energy: -0.000 local terms energy: -142.878627 where: bonds (distance) C4'-P energy: -21.057 bonds (distance) P-C4' energy: -24.652 flat angles C4'-P-C4' energy: -30.737 flat angles P-C4'-P energy: -16.829 tors. eta vs tors. theta energy: -49.604 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: 10, replica: 3 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -427.577563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.577563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.253290 (E_RNA) where: Base-Base interactions energy: -332.074 where: short stacking energy: -132.147 Base-Backbone interact. energy: -0.324 local terms energy: -123.274362 where: bonds (distance) C4'-P energy: -15.172 bonds (distance) P-C4' energy: -25.372 flat angles C4'-P-C4' energy: -27.671 flat angles P-C4'-P energy: -18.514 tors. eta vs tors. theta energy: -36.546 Dist. restrs. and SS energy: 27.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.419 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -595.225164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.225164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.576848 (E_RNA) where: Base-Base interactions energy: -431.637 where: short stacking energy: -164.769 Base-Backbone interact. energy: -0.004 local terms energy: -163.935238 where: bonds (distance) C4'-P energy: -29.454 bonds (distance) P-C4' energy: -27.200 flat angles C4'-P-C4' energy: -31.491 flat angles P-C4'-P energy: -25.549 tors. eta vs tors. theta energy: -50.241 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: 5 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -589.850332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.850332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.876808 (E_RNA) where: Base-Base interactions energy: -433.746 where: short stacking energy: -166.785 Base-Backbone interact. energy: -0.280 local terms energy: -155.850562 where: bonds (distance) C4'-P energy: -21.743 bonds (distance) P-C4' energy: -30.725 flat angles C4'-P-C4' energy: -30.270 flat angles P-C4'-P energy: -24.972 tors. eta vs tors. theta energy: -48.140 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -584.069414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.069414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.365845 (E_RNA) where: Base-Base interactions energy: -417.342 where: short stacking energy: -158.956 Base-Backbone interact. energy: -0.004 local terms energy: -167.088738 where: bonds (distance) C4'-P energy: -24.466 bonds (distance) P-C4' energy: -30.356 flat angles C4'-P-C4' energy: -35.708 flat angles P-C4'-P energy: -23.961 tors. eta vs tors. theta energy: -52.597 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -580.805945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.805945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.995127 (E_RNA) where: Base-Base interactions energy: -422.639 where: short stacking energy: -163.900 Base-Backbone interact. energy: -0.003 local terms energy: -158.497030 where: bonds (distance) C4'-P energy: -25.622 bonds (distance) P-C4' energy: -23.881 flat angles C4'-P-C4' energy: -33.881 flat angles P-C4'-P energy: -24.320 tors. eta vs tors. theta energy: -50.793 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -564.617731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.617731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.246745 (E_RNA) where: Base-Base interactions energy: -419.586 where: short stacking energy: -161.177 Base-Backbone interact. energy: -0.213 local terms energy: -145.447232 where: bonds (distance) C4'-P energy: -27.652 bonds (distance) P-C4' energy: -20.890 flat angles C4'-P-C4' energy: -26.454 flat angles P-C4'-P energy: -22.447 tors. eta vs tors. theta energy: -48.004 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: 4 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -563.038613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.038613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.273933 (E_RNA) where: Base-Base interactions energy: -414.798 where: short stacking energy: -157.911 Base-Backbone interact. energy: -0.124 local terms energy: -148.352238 where: bonds (distance) C4'-P energy: -29.597 bonds (distance) P-C4' energy: -26.347 flat angles C4'-P-C4' energy: -22.413 flat angles P-C4'-P energy: -20.367 tors. eta vs tors. theta energy: -49.628 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -558.635435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.635435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.038192 (E_RNA) where: Base-Base interactions energy: -412.231 where: short stacking energy: -152.433 Base-Backbone interact. energy: -0.024 local terms energy: -146.783446 where: bonds (distance) C4'-P energy: -20.806 bonds (distance) P-C4' energy: -20.332 flat angles C4'-P-C4' energy: -34.914 flat angles P-C4'-P energy: -21.929 tors. eta vs tors. theta energy: -48.803 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -539.423898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.423898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.653621 (E_RNA) where: Base-Base interactions energy: -402.363 where: short stacking energy: -149.049 Base-Backbone interact. energy: -0.001 local terms energy: -137.289861 where: bonds (distance) C4'-P energy: -19.287 bonds (distance) P-C4' energy: -15.979 flat angles C4'-P-C4' energy: -30.171 flat angles P-C4'-P energy: -23.875 tors. eta vs tors. theta energy: -47.978 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: 6 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -537.019972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.019972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.232528 (E_RNA) where: Base-Base interactions energy: -400.932 where: short stacking energy: -150.115 Base-Backbone interact. energy: -0.018 local terms energy: -136.281855 where: bonds (distance) C4'-P energy: -13.608 bonds (distance) P-C4' energy: -20.291 flat angles C4'-P-C4' energy: -32.249 flat angles P-C4'-P energy: -21.875 tors. eta vs tors. theta energy: -48.259 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: 3 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -472.146307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.146307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.452712 (E_RNA) where: Base-Base interactions energy: -364.011 where: short stacking energy: -136.815 Base-Backbone interact. energy: -0.280 local terms energy: -134.162493 where: bonds (distance) C4'-P energy: -16.654 bonds (distance) P-C4' energy: -27.015 flat angles C4'-P-C4' energy: -28.208 flat angles P-C4'-P energy: -18.190 tors. eta vs tors. theta energy: -44.096 Dist. restrs. and SS energy: 26.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -600.609450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.609450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.717931 (E_RNA) where: Base-Base interactions energy: -430.719 where: short stacking energy: -169.269 Base-Backbone interact. energy: -0.002 local terms energy: -169.996135 where: bonds (distance) C4'-P energy: -29.667 bonds (distance) P-C4' energy: -28.873 flat angles C4'-P-C4' energy: -33.556 flat angles P-C4'-P energy: -25.992 tors. eta vs tors. theta energy: -51.909 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: 10 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -592.671386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.671386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.922226 (E_RNA) where: Base-Base interactions energy: -427.945 where: short stacking energy: -160.960 Base-Backbone interact. energy: -0.001 local terms energy: -164.975949 where: bonds (distance) C4'-P energy: -26.485 bonds (distance) P-C4' energy: -27.423 flat angles C4'-P-C4' energy: -35.200 flat angles P-C4'-P energy: -26.210 tors. eta vs tors. theta energy: -49.658 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: 1 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -586.781257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.781257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.022126 (E_RNA) where: Base-Base interactions energy: -425.475 where: short stacking energy: -160.143 Base-Backbone interact. energy: -0.042 local terms energy: -161.505156 where: bonds (distance) C4'-P energy: -24.660 bonds (distance) P-C4' energy: -33.168 flat angles C4'-P-C4' energy: -27.976 flat angles P-C4'-P energy: -26.277 tors. eta vs tors. theta energy: -49.424 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -573.581179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.581179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.800346 (E_RNA) where: Base-Base interactions energy: -418.559 where: short stacking energy: -161.203 Base-Backbone interact. energy: -0.001 local terms energy: -156.729097 where: bonds (distance) C4'-P energy: -24.850 bonds (distance) P-C4' energy: -29.660 flat angles C4'-P-C4' energy: -32.232 flat angles P-C4'-P energy: -20.902 tors. eta vs tors. theta energy: -49.085 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.488 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -564.084297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.084297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.259854 (E_RNA) where: Base-Base interactions energy: -419.400 where: short stacking energy: -159.558 Base-Backbone interact. energy: -0.003 local terms energy: -144.857459 where: bonds (distance) C4'-P energy: -25.039 bonds (distance) P-C4' energy: -16.471 flat angles C4'-P-C4' energy: -28.773 flat angles P-C4'-P energy: -25.425 tors. eta vs tors. theta energy: -49.150 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -558.789627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.789627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.026306 (E_RNA) where: Base-Base interactions energy: -413.830 where: short stacking energy: -153.556 Base-Backbone interact. energy: -0.000 local terms energy: -145.196191 where: bonds (distance) C4'-P energy: -24.499 bonds (distance) P-C4' energy: -19.873 flat angles C4'-P-C4' energy: -29.171 flat angles P-C4'-P energy: -24.276 tors. eta vs tors. theta energy: -47.377 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: 184 Temperature: 1.200000 Total energy: -533.597751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.597751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.006325 (E_RNA) where: Base-Base interactions energy: -406.181 where: short stacking energy: -155.245 Base-Backbone interact. energy: -0.003 local terms energy: -127.822207 where: bonds (distance) C4'-P energy: -22.336 bonds (distance) P-C4' energy: -14.623 flat angles C4'-P-C4' energy: -26.552 flat angles P-C4'-P energy: -18.894 tors. eta vs tors. theta energy: -45.417 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -549.040506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.040506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.789278 (E_RNA) where: Base-Base interactions energy: -400.627 where: short stacking energy: -155.798 Base-Backbone interact. energy: -0.001 local terms energy: -149.161040 where: bonds (distance) C4'-P energy: -28.794 bonds (distance) P-C4' energy: -19.344 flat angles C4'-P-C4' energy: -31.542 flat angles P-C4'-P energy: -19.997 tors. eta vs tors. theta energy: -49.484 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: 9, replica: 3 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -481.067168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.067168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.416397 (E_RNA) where: Base-Base interactions energy: -371.744 where: short stacking energy: -154.882 Base-Backbone interact. energy: -0.339 local terms energy: -136.333480 where: bonds (distance) C4'-P energy: -19.462 bonds (distance) P-C4' energy: -26.622 flat angles C4'-P-C4' energy: -27.365 flat angles P-C4'-P energy: -15.684 tors. eta vs tors. theta energy: -47.200 Dist. restrs. and SS energy: 27.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -527.994944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.994944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.414664 (E_RNA) where: Base-Base interactions energy: -398.576 where: short stacking energy: -157.711 Base-Backbone interact. energy: -0.004 local terms energy: -129.833905 where: bonds (distance) C4'-P energy: -18.321 bonds (distance) P-C4' energy: -23.196 flat angles C4'-P-C4' energy: -26.217 flat angles P-C4'-P energy: -15.463 tors. eta vs tors. theta energy: -46.637 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -607.272453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.272453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.775982 (E_RNA) where: Base-Base interactions energy: -437.939 where: short stacking energy: -167.373 Base-Backbone interact. energy: -0.002 local terms energy: -169.835345 where: bonds (distance) C4'-P energy: -28.014 bonds (distance) P-C4' energy: -34.602 flat angles C4'-P-C4' energy: -30.958 flat angles P-C4'-P energy: -24.326 tors. eta vs tors. theta energy: -51.935 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -597.666402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.666402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.901506 (E_RNA) where: Base-Base interactions energy: -432.419 where: short stacking energy: -169.450 Base-Backbone interact. energy: -0.002 local terms energy: -165.480960 where: bonds (distance) C4'-P energy: -22.004 bonds (distance) P-C4' energy: -31.347 flat angles C4'-P-C4' energy: -34.082 flat angles P-C4'-P energy: -27.244 tors. eta vs tors. theta energy: -50.803 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -586.434047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.434047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.557279 (E_RNA) where: Base-Base interactions energy: -423.153 where: short stacking energy: -160.913 Base-Backbone interact. energy: -0.000 local terms energy: -163.506250 where: bonds (distance) C4'-P energy: -24.747 bonds (distance) P-C4' energy: -29.467 flat angles C4'-P-C4' energy: -36.490 flat angles P-C4'-P energy: -26.656 tors. eta vs tors. theta energy: -46.147 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -576.059863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.059863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.373814 (E_RNA) where: Base-Base interactions energy: -418.163 where: short stacking energy: -156.840 Base-Backbone interact. energy: -0.012 local terms energy: -158.198731 where: bonds (distance) C4'-P energy: -23.312 bonds (distance) P-C4' energy: -31.586 flat angles C4'-P-C4' energy: -31.453 flat angles P-C4'-P energy: -22.239 tors. eta vs tors. theta energy: -49.609 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: 4 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -569.671473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.671473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.132314 (E_RNA) where: Base-Base interactions energy: -419.227 where: short stacking energy: -159.865 Base-Backbone interact. energy: -0.037 local terms energy: -150.868510 where: bonds (distance) C4'-P energy: -22.946 bonds (distance) P-C4' energy: -24.543 flat angles C4'-P-C4' energy: -35.640 flat angles P-C4'-P energy: -18.879 tors. eta vs tors. theta energy: -48.861 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: 8 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -547.590707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.590707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.903357 (E_RNA) where: Base-Base interactions energy: -412.586 where: short stacking energy: -155.676 Base-Backbone interact. energy: -0.007 local terms energy: -135.310288 where: bonds (distance) C4'-P energy: -17.892 bonds (distance) P-C4' energy: -19.307 flat angles C4'-P-C4' energy: -29.920 flat angles P-C4'-P energy: -18.468 tors. eta vs tors. theta energy: -49.724 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -537.165353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.165353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.923242 (E_RNA) where: Base-Base interactions energy: -391.848 where: short stacking energy: -150.469 Base-Backbone interact. energy: -0.007 local terms energy: -147.067398 where: bonds (distance) C4'-P energy: -20.343 bonds (distance) P-C4' energy: -32.952 flat angles C4'-P-C4' energy: -26.618 flat angles P-C4'-P energy: -20.148 tors. eta vs tors. theta energy: -47.008 Dist. restrs. and SS energy: 1.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -534.190480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.190480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.777562 (E_RNA) where: Base-Base interactions energy: -404.117 where: short stacking energy: -154.118 Base-Backbone interact. energy: -0.003 local terms energy: -130.657844 where: bonds (distance) C4'-P energy: -15.899 bonds (distance) P-C4' energy: -16.663 flat angles C4'-P-C4' energy: -28.959 flat angles P-C4'-P energy: -23.001 tors. eta vs tors. theta energy: -46.137 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -470.857684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.857684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.777150 (E_RNA) where: Base-Base interactions energy: -363.158 where: short stacking energy: -140.287 Base-Backbone interact. energy: -0.243 local terms energy: -133.375658 where: bonds (distance) C4'-P energy: -22.136 bonds (distance) P-C4' energy: -25.619 flat angles C4'-P-C4' energy: -25.303 flat angles P-C4'-P energy: -18.723 tors. eta vs tors. theta energy: -41.595 Dist. restrs. and SS energy: 25.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -528.624486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.624486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.054944 (E_RNA) where: Base-Base interactions energy: -399.735 where: short stacking energy: -156.006 Base-Backbone interact. energy: -0.003 local terms energy: -129.317565 where: bonds (distance) C4'-P energy: -11.103 bonds (distance) P-C4' energy: -21.614 flat angles C4'-P-C4' energy: -29.320 flat angles P-C4'-P energy: -18.019 tors. eta vs tors. theta energy: -49.262 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -607.916691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.916691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.053228 (E_RNA) where: Base-Base interactions energy: -433.977 where: short stacking energy: -168.684 Base-Backbone interact. energy: -0.000 local terms energy: -174.076243 where: bonds (distance) C4'-P energy: -29.526 bonds (distance) P-C4' energy: -31.589 flat angles C4'-P-C4' energy: -32.626 flat angles P-C4'-P energy: -28.158 tors. eta vs tors. theta energy: -52.177 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -596.015024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.015024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.133898 (E_RNA) where: Base-Base interactions energy: -432.323 where: short stacking energy: -164.610 Base-Backbone interact. energy: -0.001 local terms energy: -163.810221 where: bonds (distance) C4'-P energy: -29.206 bonds (distance) P-C4' energy: -29.844 flat angles C4'-P-C4' energy: -30.701 flat angles P-C4'-P energy: -22.793 tors. eta vs tors. theta energy: -51.266 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -580.472775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.472775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.752757 (E_RNA) where: Base-Base interactions energy: -415.664 where: short stacking energy: -159.560 Base-Backbone interact. energy: -0.000 local terms energy: -165.832622 where: bonds (distance) C4'-P energy: -29.377 bonds (distance) P-C4' energy: -26.202 flat angles C4'-P-C4' energy: -31.618 flat angles P-C4'-P energy: -27.560 tors. eta vs tors. theta energy: -51.076 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.745 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -587.938268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.938268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.091038 (E_RNA) where: Base-Base interactions energy: -432.704 where: short stacking energy: -163.878 Base-Backbone interact. energy: -0.044 local terms energy: -157.072238 where: bonds (distance) C4'-P energy: -25.995 bonds (distance) P-C4' energy: -22.556 flat angles C4'-P-C4' energy: -34.344 flat angles P-C4'-P energy: -24.274 tors. eta vs tors. theta energy: -49.903 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.730 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -570.870760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.870760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.073352 (E_RNA) where: Base-Base interactions energy: -424.360 where: short stacking energy: -162.956 Base-Backbone interact. energy: -0.001 local terms energy: -146.711980 where: bonds (distance) C4'-P energy: -20.525 bonds (distance) P-C4' energy: -26.328 flat angles C4'-P-C4' energy: -26.699 flat angles P-C4'-P energy: -23.455 tors. eta vs tors. theta energy: -49.704 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -551.550293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.550293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.690209 (E_RNA) where: Base-Base interactions energy: -411.924 where: short stacking energy: -158.996 Base-Backbone interact. energy: -0.002 local terms energy: -139.763699 where: bonds (distance) C4'-P energy: -21.649 bonds (distance) P-C4' energy: -29.208 flat angles C4'-P-C4' energy: -23.040 flat angles P-C4'-P energy: -20.356 tors. eta vs tors. theta energy: -45.511 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -559.000511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.000511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.426564 (E_RNA) where: Base-Base interactions energy: -413.137 where: short stacking energy: -161.551 Base-Backbone interact. energy: -0.043 local terms energy: -146.246695 where: bonds (distance) C4'-P energy: -22.155 bonds (distance) P-C4' energy: -23.698 flat angles C4'-P-C4' energy: -27.764 flat angles P-C4'-P energy: -22.834 tors. eta vs tors. theta energy: -49.795 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -542.751101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.751101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.221470 (E_RNA) where: Base-Base interactions energy: -399.823 where: short stacking energy: -149.197 Base-Backbone interact. energy: -0.002 local terms energy: -143.396290 where: bonds (distance) C4'-P energy: -25.072 bonds (distance) P-C4' energy: -26.241 flat angles C4'-P-C4' energy: -27.187 flat angles P-C4'-P energy: -17.253 tors. eta vs tors. theta energy: -47.643 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -535.587908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.587908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.067075 (E_RNA) where: Base-Base interactions energy: -392.166 where: short stacking energy: -148.518 Base-Backbone interact. energy: -0.004 local terms energy: -143.897269 where: bonds (distance) C4'-P energy: -26.371 bonds (distance) P-C4' energy: -21.739 flat angles C4'-P-C4' energy: -28.019 flat angles P-C4'-P energy: -22.002 tors. eta vs tors. theta energy: -45.766 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -473.513086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.513086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.897586 (E_RNA) where: Base-Base interactions energy: -362.583 where: short stacking energy: -144.616 Base-Backbone interact. energy: -0.003 local terms energy: -138.311992 where: bonds (distance) C4'-P energy: -21.531 bonds (distance) P-C4' energy: -24.932 flat angles C4'-P-C4' energy: -26.109 flat angles P-C4'-P energy: -19.535 tors. eta vs tors. theta energy: -46.205 Dist. restrs. and SS energy: 27.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -599.461819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.461819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.729676 (E_RNA) where: Base-Base interactions energy: -428.917 where: short stacking energy: -160.253 Base-Backbone interact. energy: -0.000 local terms energy: -170.812491 where: bonds (distance) C4'-P energy: -27.339 bonds (distance) P-C4' energy: -29.746 flat angles C4'-P-C4' energy: -34.063 flat angles P-C4'-P energy: -28.124 tors. eta vs tors. theta energy: -51.541 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: 187 Temperature: 0.950000 Total energy: -586.267710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.267710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.686150 (E_RNA) where: Base-Base interactions energy: -425.340 where: short stacking energy: -164.276 Base-Backbone interact. energy: -0.001 local terms energy: -161.582624 where: bonds (distance) C4'-P energy: -26.278 bonds (distance) P-C4' energy: -27.514 flat angles C4'-P-C4' energy: -31.248 flat angles P-C4'-P energy: -24.820 tors. eta vs tors. theta energy: -51.722 Dist. restrs. and SS energy: 0.418 (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: 1 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -574.646970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.646970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.903708 (E_RNA) where: Base-Base interactions energy: -423.284 where: short stacking energy: -157.332 Base-Backbone interact. energy: -0.003 local terms energy: -151.616691 where: bonds (distance) C4'-P energy: -20.594 bonds (distance) P-C4' energy: -30.464 flat angles C4'-P-C4' energy: -30.553 flat angles P-C4'-P energy: -20.952 tors. eta vs tors. theta energy: -49.054 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: 187 Temperature: 1.050000 Total energy: -577.056014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.056014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.434822 (E_RNA) where: Base-Base interactions energy: -419.145 where: short stacking energy: -157.425 Base-Backbone interact. energy: -0.007 local terms energy: -158.282925 where: bonds (distance) C4'-P energy: -20.034 bonds (distance) P-C4' energy: -30.145 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -25.008 tors. eta vs tors. theta energy: -52.103 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: 9 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -569.436743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.436743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.926885 (E_RNA) where: Base-Base interactions energy: -418.336 where: short stacking energy: -164.136 Base-Backbone interact. energy: -0.291 local terms energy: -151.300107 where: bonds (distance) C4'-P energy: -19.276 bonds (distance) P-C4' energy: -28.440 flat angles C4'-P-C4' energy: -30.842 flat angles P-C4'-P energy: -23.362 tors. eta vs tors. theta energy: -49.379 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: 7 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -558.882866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.882866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.297634 (E_RNA) where: Base-Base interactions energy: -410.103 where: short stacking energy: -158.652 Base-Backbone interact. energy: -0.007 local terms energy: -149.188362 where: bonds (distance) C4'-P energy: -28.230 bonds (distance) P-C4' energy: -21.770 flat angles C4'-P-C4' energy: -27.415 flat angles P-C4'-P energy: -23.201 tors. eta vs tors. theta energy: -48.574 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: 8 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -545.533867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.533867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.436909 (E_RNA) where: Base-Base interactions energy: -405.361 where: short stacking energy: -160.995 Base-Backbone interact. energy: -0.003 local terms energy: -141.072765 where: bonds (distance) C4'-P energy: -27.177 bonds (distance) P-C4' energy: -24.942 flat angles C4'-P-C4' energy: -24.042 flat angles P-C4'-P energy: -16.484 tors. eta vs tors. theta energy: -48.427 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -543.207099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.207099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.415612 (E_RNA) where: Base-Base interactions energy: -402.105 where: short stacking energy: -154.928 Base-Backbone interact. energy: -0.001 local terms energy: -141.310419 where: bonds (distance) C4'-P energy: -27.451 bonds (distance) P-C4' energy: -18.440 flat angles C4'-P-C4' energy: -26.440 flat angles P-C4'-P energy: -20.640 tors. eta vs tors. theta energy: -48.340 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -549.913198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.913198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.178682 (E_RNA) where: Base-Base interactions energy: -408.441 where: short stacking energy: -157.722 Base-Backbone interact. energy: -0.292 local terms energy: -142.164466 where: bonds (distance) C4'-P energy: -14.406 bonds (distance) P-C4' energy: -24.763 flat angles C4'-P-C4' energy: -27.878 flat angles P-C4'-P energy: -23.338 tors. eta vs tors. theta energy: -51.780 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.719 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -485.522798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.522798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.358189 (E_RNA) where: Base-Base interactions energy: -375.118 where: short stacking energy: -154.976 Base-Backbone interact. energy: -0.000 local terms energy: -135.239230 where: bonds (distance) C4'-P energy: -20.156 bonds (distance) P-C4' energy: -24.580 flat angles C4'-P-C4' energy: -25.373 flat angles P-C4'-P energy: -22.139 tors. eta vs tors. theta energy: -42.991 Dist. restrs. and SS energy: 24.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -597.930028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.930028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.249657 (E_RNA) where: Base-Base interactions energy: -430.923 where: short stacking energy: -166.351 Base-Backbone interact. energy: -0.005 local terms energy: -167.321236 where: bonds (distance) C4'-P energy: -29.228 bonds (distance) P-C4' energy: -27.770 flat angles C4'-P-C4' energy: -32.815 flat angles P-C4'-P energy: -25.829 tors. eta vs tors. theta energy: -51.680 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: 188 Temperature: 0.950000 Total energy: -589.931761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.931761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.053867 (E_RNA) where: Base-Base interactions energy: -423.545 where: short stacking energy: -161.179 Base-Backbone interact. energy: -0.001 local terms energy: -166.508320 where: bonds (distance) C4'-P energy: -27.637 bonds (distance) P-C4' energy: -30.107 flat angles C4'-P-C4' energy: -34.040 flat angles P-C4'-P energy: -22.331 tors. eta vs tors. theta energy: -52.392 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: 1 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -580.362902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.362902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.608257 (E_RNA) where: Base-Base interactions energy: -419.507 where: short stacking energy: -160.944 Base-Backbone interact. energy: -0.020 local terms energy: -161.080892 where: bonds (distance) C4'-P energy: -30.260 bonds (distance) P-C4' energy: -27.432 flat angles C4'-P-C4' energy: -31.597 flat angles P-C4'-P energy: -23.308 tors. eta vs tors. theta energy: -48.485 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: 4 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -577.153529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.153529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.449786 (E_RNA) where: Base-Base interactions energy: -421.622 where: short stacking energy: -164.090 Base-Backbone interact. energy: -0.004 local terms energy: -155.823874 where: bonds (distance) C4'-P energy: -22.753 bonds (distance) P-C4' energy: -27.907 flat angles C4'-P-C4' energy: -31.494 flat angles P-C4'-P energy: -24.897 tors. eta vs tors. theta energy: -48.774 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -572.019508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.019508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.393231 (E_RNA) where: Base-Base interactions energy: -420.020 where: short stacking energy: -161.810 Base-Backbone interact. energy: -0.002 local terms energy: -152.371738 where: bonds (distance) C4'-P energy: -22.073 bonds (distance) P-C4' energy: -25.795 flat angles C4'-P-C4' energy: -32.696 flat angles P-C4'-P energy: -20.714 tors. eta vs tors. theta energy: -51.095 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -567.132954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.132954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.483113 (E_RNA) where: Base-Base interactions energy: -406.121 where: short stacking energy: -151.807 Base-Backbone interact. energy: -0.000 local terms energy: -161.362351 where: bonds (distance) C4'-P energy: -25.854 bonds (distance) P-C4' energy: -33.051 flat angles C4'-P-C4' energy: -30.723 flat angles P-C4'-P energy: -21.200 tors. eta vs tors. theta energy: -50.534 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -536.514849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.514849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.085956 (E_RNA) where: Base-Base interactions energy: -400.768 where: short stacking energy: -153.299 Base-Backbone interact. energy: -0.009 local terms energy: -136.309646 where: bonds (distance) C4'-P energy: -19.881 bonds (distance) P-C4' energy: -24.652 flat angles C4'-P-C4' energy: -26.739 flat angles P-C4'-P energy: -15.535 tors. eta vs tors. theta energy: -49.502 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: 188 Temperature: 1.250000 Total energy: -547.182641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.182641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.529810 (E_RNA) where: Base-Base interactions energy: -402.004 where: short stacking energy: -153.212 Base-Backbone interact. energy: -0.001 local terms energy: -145.524806 where: bonds (distance) C4'-P energy: -25.521 bonds (distance) P-C4' energy: -14.074 flat angles C4'-P-C4' energy: -32.780 flat angles P-C4'-P energy: -23.628 tors. eta vs tors. theta energy: -49.523 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -545.350341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.350341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.801486 (E_RNA) where: Base-Base interactions energy: -396.747 where: short stacking energy: -154.676 Base-Backbone interact. energy: -0.008 local terms energy: -149.840693 where: bonds (distance) C4'-P energy: -24.609 bonds (distance) P-C4' energy: -26.430 flat angles C4'-P-C4' energy: -30.250 flat angles P-C4'-P energy: -19.802 tors. eta vs tors. theta energy: -48.750 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.794 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -476.029941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.029941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.954246 (E_RNA) where: Base-Base interactions energy: -372.673 where: short stacking energy: -145.916 Base-Backbone interact. energy: -0.158 local terms energy: -128.122910 where: bonds (distance) C4'-P energy: -18.348 bonds (distance) P-C4' energy: -15.655 flat angles C4'-P-C4' energy: -23.090 flat angles P-C4'-P energy: -25.209 tors. eta vs tors. theta energy: -45.821 Dist. restrs. and SS energy: 24.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -594.752525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.752525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.008953 (E_RNA) where: Base-Base interactions energy: -429.035 where: short stacking energy: -162.420 Base-Backbone interact. energy: -0.001 local terms energy: -165.972304 where: bonds (distance) C4'-P energy: -28.333 bonds (distance) P-C4' energy: -33.737 flat angles C4'-P-C4' energy: -32.206 flat angles P-C4'-P energy: -23.033 tors. eta vs tors. theta energy: -48.662 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -591.434449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.434449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.694528 (E_RNA) where: Base-Base interactions energy: -426.216 where: short stacking energy: -164.559 Base-Backbone interact. energy: -0.041 local terms energy: -165.437301 where: bonds (distance) C4'-P energy: -27.347 bonds (distance) P-C4' energy: -28.960 flat angles C4'-P-C4' energy: -32.382 flat angles P-C4'-P energy: -26.824 tors. eta vs tors. theta energy: -49.924 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -589.110403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.110403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.195617 (E_RNA) where: Base-Base interactions energy: -423.342 where: short stacking energy: -157.800 Base-Backbone interact. energy: -0.014 local terms energy: -165.839490 where: bonds (distance) C4'-P energy: -27.072 bonds (distance) P-C4' energy: -27.136 flat angles C4'-P-C4' energy: -32.813 flat angles P-C4'-P energy: -27.303 tors. eta vs tors. theta energy: -51.514 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: 7 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -581.474913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.474913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.860791 (E_RNA) where: Base-Base interactions energy: -424.298 where: short stacking energy: -160.999 Base-Backbone interact. energy: -0.042 local terms energy: -157.520560 where: bonds (distance) C4'-P energy: -23.313 bonds (distance) P-C4' energy: -29.714 flat angles C4'-P-C4' energy: -32.007 flat angles P-C4'-P energy: -20.541 tors. eta vs tors. theta energy: -51.946 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -563.674387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.674387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.429170 (E_RNA) where: Base-Base interactions energy: -425.619 where: short stacking energy: -162.122 Base-Backbone interact. energy: -0.004 local terms energy: -138.805622 where: bonds (distance) C4'-P energy: -19.983 bonds (distance) P-C4' energy: -20.290 flat angles C4'-P-C4' energy: -29.987 flat angles P-C4'-P energy: -18.863 tors. eta vs tors. theta energy: -49.682 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: 6, replica: 9 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -571.889446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.889446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.087050 (E_RNA) where: Base-Base interactions energy: -419.495 where: short stacking energy: -161.240 Base-Backbone interact. energy: -0.240 local terms energy: -153.389996 where: bonds (distance) C4'-P energy: -30.598 bonds (distance) P-C4' energy: -21.775 flat angles C4'-P-C4' energy: -31.714 flat angles P-C4'-P energy: -21.371 tors. eta vs tors. theta energy: -47.932 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.038 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -546.531938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.531938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.009618 (E_RNA) where: Base-Base interactions energy: -411.361 where: short stacking energy: -160.357 Base-Backbone interact. energy: -0.001 local terms energy: -135.648365 where: bonds (distance) C4'-P energy: -21.362 bonds (distance) P-C4' energy: -21.378 flat angles C4'-P-C4' energy: -26.657 flat angles P-C4'-P energy: -18.560 tors. eta vs tors. theta energy: -47.691 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -554.968012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.968012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.022275 (E_RNA) where: Base-Base interactions energy: -404.547 where: short stacking energy: -159.272 Base-Backbone interact. energy: -0.280 local terms energy: -150.195493 where: bonds (distance) C4'-P energy: -25.304 bonds (distance) P-C4' energy: -19.305 flat angles C4'-P-C4' energy: -31.742 flat angles P-C4'-P energy: -24.683 tors. eta vs tors. theta energy: -49.162 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -537.096385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.096385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.405134 (E_RNA) where: Base-Base interactions energy: -408.546 where: short stacking energy: -153.144 Base-Backbone interact. energy: -0.005 local terms energy: -128.854058 where: bonds (distance) C4'-P energy: -16.604 bonds (distance) P-C4' energy: -21.360 flat angles C4'-P-C4' energy: -26.247 flat angles P-C4'-P energy: -18.654 tors. eta vs tors. theta energy: -45.990 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -488.926897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.926897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.070585 (E_RNA) where: Base-Base interactions energy: -380.050 where: short stacking energy: -150.746 Base-Backbone interact. energy: -0.100 local terms energy: -134.920086 where: bonds (distance) C4'-P energy: -26.582 bonds (distance) P-C4' energy: -19.255 flat angles C4'-P-C4' energy: -31.332 flat angles P-C4'-P energy: -15.152 tors. eta vs tors. theta energy: -42.599 Dist. restrs. and SS energy: 26.144 (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: 5 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -596.669201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.669201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.919959 (E_RNA) where: Base-Base interactions energy: -427.316 where: short stacking energy: -164.379 Base-Backbone interact. energy: -0.002 local terms energy: -169.601714 where: bonds (distance) C4'-P energy: -32.652 bonds (distance) P-C4' energy: -31.829 flat angles C4'-P-C4' energy: -31.536 flat angles P-C4'-P energy: -24.922 tors. eta vs tors. theta energy: -48.663 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: 190 Temperature: 0.950000 Total energy: -585.786078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.786078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.217962 (E_RNA) where: Base-Base interactions energy: -425.668 where: short stacking energy: -165.070 Base-Backbone interact. energy: -0.413 local terms energy: -160.137045 where: bonds (distance) C4'-P energy: -27.555 bonds (distance) P-C4' energy: -24.089 flat angles C4'-P-C4' energy: -32.484 flat angles P-C4'-P energy: -24.882 tors. eta vs tors. theta energy: -51.127 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: 3, replica: 7 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -584.908232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.908232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.067737 (E_RNA) where: Base-Base interactions energy: -428.195 where: short stacking energy: -166.474 Base-Backbone interact. energy: -0.002 local terms energy: -156.870930 where: bonds (distance) C4'-P energy: -26.418 bonds (distance) P-C4' energy: -26.450 flat angles C4'-P-C4' energy: -30.452 flat angles P-C4'-P energy: -24.225 tors. eta vs tors. theta energy: -49.326 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -580.625961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.625961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.801445 (E_RNA) where: Base-Base interactions energy: -428.145 where: short stacking energy: -164.628 Base-Backbone interact. energy: -0.242 local terms energy: -152.413710 where: bonds (distance) C4'-P energy: -21.565 bonds (distance) P-C4' energy: -21.359 flat angles C4'-P-C4' energy: -35.985 flat angles P-C4'-P energy: -23.090 tors. eta vs tors. theta energy: -50.414 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -569.471091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.471091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.881979 (E_RNA) where: Base-Base interactions energy: -415.432 where: short stacking energy: -158.736 Base-Backbone interact. energy: -0.003 local terms energy: -154.447854 where: bonds (distance) C4'-P energy: -27.095 bonds (distance) P-C4' energy: -25.646 flat angles C4'-P-C4' energy: -32.782 flat angles P-C4'-P energy: -18.686 tors. eta vs tors. theta energy: -50.239 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: 9 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -567.274162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.274162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.596211 (E_RNA) where: Base-Base interactions energy: -413.440 where: short stacking energy: -156.593 Base-Backbone interact. energy: -0.001 local terms energy: -154.155877 where: bonds (distance) C4'-P energy: -22.063 bonds (distance) P-C4' energy: -27.080 flat angles C4'-P-C4' energy: -32.091 flat angles P-C4'-P energy: -23.696 tors. eta vs tors. theta energy: -49.225 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -552.829757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.829757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.175400 (E_RNA) where: Base-Base interactions energy: -406.538 where: short stacking energy: -154.986 Base-Backbone interact. energy: -0.000 local terms energy: -146.636603 where: bonds (distance) C4'-P energy: -26.441 bonds (distance) P-C4' energy: -21.998 flat angles C4'-P-C4' energy: -26.866 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -47.816 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -531.184349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.184349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.965227 (E_RNA) where: Base-Base interactions energy: -382.511 where: short stacking energy: -145.235 Base-Backbone interact. energy: -0.045 local terms energy: -149.455741 where: bonds (distance) C4'-P energy: -18.244 bonds (distance) P-C4' energy: -29.212 flat angles C4'-P-C4' energy: -29.090 flat angles P-C4'-P energy: -26.627 tors. eta vs tors. theta energy: -46.283 Dist. restrs. and SS energy: 0.781 (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: 2 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -523.399615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.399615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.551149 (E_RNA) where: Base-Base interactions energy: -386.834 where: short stacking energy: -143.727 Base-Backbone interact. energy: -0.071 local terms energy: -137.656105 where: bonds (distance) C4'-P energy: -23.341 bonds (distance) P-C4' energy: -21.010 flat angles C4'-P-C4' energy: -26.970 flat angles P-C4'-P energy: -20.851 tors. eta vs tors. theta energy: -45.484 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.010 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -467.853619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.853619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.053902 (E_RNA) where: Base-Base interactions energy: -364.969 where: short stacking energy: -143.795 Base-Backbone interact. energy: 1.856 local terms energy: -132.941092 where: bonds (distance) C4'-P energy: -23.690 bonds (distance) P-C4' energy: -22.177 flat angles C4'-P-C4' energy: -24.675 flat angles P-C4'-P energy: -18.923 tors. eta vs tors. theta energy: -43.476 Dist. restrs. and SS energy: 28.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -596.669848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.669848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.935711 (E_RNA) where: Base-Base interactions energy: -432.139 where: short stacking energy: -163.736 Base-Backbone interact. energy: -0.012 local terms energy: -164.784144 where: bonds (distance) C4'-P energy: -28.062 bonds (distance) P-C4' energy: -27.202 flat angles C4'-P-C4' energy: -34.936 flat angles P-C4'-P energy: -24.076 tors. eta vs tors. theta energy: -50.509 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -595.699804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.699804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.900422 (E_RNA) where: Base-Base interactions energy: -437.464 where: short stacking energy: -170.838 Base-Backbone interact. energy: -0.002 local terms energy: -158.433950 where: bonds (distance) C4'-P energy: -25.595 bonds (distance) P-C4' energy: -23.276 flat angles C4'-P-C4' energy: -33.460 flat angles P-C4'-P energy: -25.630 tors. eta vs tors. theta energy: -50.473 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: 10 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -586.430812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.430812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.573657 (E_RNA) where: Base-Base interactions energy: -427.410 where: short stacking energy: -165.109 Base-Backbone interact. energy: -0.216 local terms energy: -158.947541 where: bonds (distance) C4'-P energy: -28.240 bonds (distance) P-C4' energy: -27.382 flat angles C4'-P-C4' energy: -34.827 flat angles P-C4'-P energy: -21.388 tors. eta vs tors. theta energy: -47.111 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: 1 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -577.368290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.368290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.472150 (E_RNA) where: Base-Base interactions energy: -412.846 where: short stacking energy: -157.584 Base-Backbone interact. energy: -0.239 local terms energy: -164.387267 where: bonds (distance) C4'-P energy: -27.505 bonds (distance) P-C4' energy: -27.075 flat angles C4'-P-C4' energy: -32.850 flat angles P-C4'-P energy: -25.935 tors. eta vs tors. theta energy: -51.022 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: 4 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -566.900196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.900196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.983613 (E_RNA) where: Base-Base interactions energy: -408.288 where: short stacking energy: -152.652 Base-Backbone interact. energy: -0.000 local terms energy: -158.695281 where: bonds (distance) C4'-P energy: -26.687 bonds (distance) P-C4' energy: -27.581 flat angles C4'-P-C4' energy: -29.974 flat angles P-C4'-P energy: -25.617 tors. eta vs tors. theta energy: -48.836 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -567.975537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.975537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.128775 (E_RNA) where: Base-Base interactions energy: -418.574 where: short stacking energy: -154.619 Base-Backbone interact. energy: -0.320 local terms energy: -150.158505 where: bonds (distance) C4'-P energy: -26.683 bonds (distance) P-C4' energy: -20.350 flat angles C4'-P-C4' energy: -32.093 flat angles P-C4'-P energy: -23.446 tors. eta vs tors. theta energy: -47.586 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.923 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -540.783960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.783960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.146329 (E_RNA) where: Base-Base interactions energy: -401.667 where: short stacking energy: -150.290 Base-Backbone interact. energy: -0.002 local terms energy: -141.477417 where: bonds (distance) C4'-P energy: -23.051 bonds (distance) P-C4' energy: -23.436 flat angles C4'-P-C4' energy: -33.739 flat angles P-C4'-P energy: -15.352 tors. eta vs tors. theta energy: -45.900 Dist. restrs. and SS energy: 2.362 (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: 8 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -539.943998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.943998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.957760 (E_RNA) where: Base-Base interactions energy: -401.328 where: short stacking energy: -149.365 Base-Backbone interact. energy: -0.006 local terms energy: -140.069875 where: bonds (distance) C4'-P energy: -27.218 bonds (distance) P-C4' energy: -26.454 flat angles C4'-P-C4' energy: -23.446 flat angles P-C4'-P energy: -16.719 tors. eta vs tors. theta energy: -46.233 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.447 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -556.809553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.809553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.131245 (E_RNA) where: Base-Base interactions energy: -408.030 where: short stacking energy: -151.495 Base-Backbone interact. energy: -0.002 local terms energy: -149.099277 where: bonds (distance) C4'-P energy: -21.731 bonds (distance) P-C4' energy: -30.857 flat angles C4'-P-C4' energy: -26.038 flat angles P-C4'-P energy: -20.782 tors. eta vs tors. theta energy: -49.692 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: 10, replica: 3 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -454.165670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.165670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.143313 (E_RNA) where: Base-Base interactions energy: -357.139 where: short stacking energy: -139.027 Base-Backbone interact. energy: -0.019 local terms energy: -124.984839 where: bonds (distance) C4'-P energy: -23.458 bonds (distance) P-C4' energy: -16.153 flat angles C4'-P-C4' energy: -25.923 flat angles P-C4'-P energy: -15.899 tors. eta vs tors. theta energy: -43.551 Dist. restrs. and SS energy: 27.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -583.217147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.217147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.369365 (E_RNA) where: Base-Base interactions energy: -424.121 where: short stacking energy: -161.864 Base-Backbone interact. energy: -0.002 local terms energy: -159.247010 where: bonds (distance) C4'-P energy: -28.971 bonds (distance) P-C4' energy: -27.157 flat angles C4'-P-C4' energy: -26.203 flat angles P-C4'-P energy: -28.465 tors. eta vs tors. theta energy: -48.451 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: 5 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -595.043121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.043121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.202044 (E_RNA) where: Base-Base interactions energy: -439.060 where: short stacking energy: -166.783 Base-Backbone interact. energy: -0.001 local terms energy: -156.141261 where: bonds (distance) C4'-P energy: -27.620 bonds (distance) P-C4' energy: -23.415 flat angles C4'-P-C4' energy: -30.921 flat angles P-C4'-P energy: -24.966 tors. eta vs tors. theta energy: -49.220 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: 10 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -586.128771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.128771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.639926 (E_RNA) where: Base-Base interactions energy: -429.341 where: short stacking energy: -166.196 Base-Backbone interact. energy: -0.001 local terms energy: -157.297693 where: bonds (distance) C4'-P energy: -28.685 bonds (distance) P-C4' energy: -29.107 flat angles C4'-P-C4' energy: -27.903 flat angles P-C4'-P energy: -21.641 tors. eta vs tors. theta energy: -49.962 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -581.590949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.590949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.017375 (E_RNA) where: Base-Base interactions energy: -434.363 where: short stacking energy: -166.203 Base-Backbone interact. energy: -0.001 local terms energy: -147.653336 where: bonds (distance) C4'-P energy: -20.874 bonds (distance) P-C4' energy: -27.644 flat angles C4'-P-C4' energy: -31.474 flat angles P-C4'-P energy: -19.266 tors. eta vs tors. theta energy: -48.395 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -571.645374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.645374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.820266 (E_RNA) where: Base-Base interactions energy: -416.296 where: short stacking energy: -158.583 Base-Backbone interact. energy: -0.001 local terms energy: -155.523228 where: bonds (distance) C4'-P energy: -22.433 bonds (distance) P-C4' energy: -29.623 flat angles C4'-P-C4' energy: -27.796 flat angles P-C4'-P energy: -26.002 tors. eta vs tors. theta energy: -49.669 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: 192 Temperature: 1.150000 Total energy: -559.421074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.421074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.759168 (E_RNA) where: Base-Base interactions energy: -412.596 where: short stacking energy: -156.493 Base-Backbone interact. energy: -0.588 local terms energy: -146.575746 where: bonds (distance) C4'-P energy: -18.286 bonds (distance) P-C4' energy: -28.048 flat angles C4'-P-C4' energy: -29.401 flat angles P-C4'-P energy: -24.397 tors. eta vs tors. theta energy: -46.443 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: 8 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -556.111134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.111134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.558869 (E_RNA) where: Base-Base interactions energy: -403.275 where: short stacking energy: -160.241 Base-Backbone interact. energy: -0.003 local terms energy: -153.280869 where: bonds (distance) C4'-P energy: -28.231 bonds (distance) P-C4' energy: -24.383 flat angles C4'-P-C4' energy: -29.452 flat angles P-C4'-P energy: -21.204 tors. eta vs tors. theta energy: -50.012 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -553.119395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.119395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.543455 (E_RNA) where: Base-Base interactions energy: -415.808 where: short stacking energy: -161.023 Base-Backbone interact. energy: -0.001 local terms energy: -137.734266 where: bonds (distance) C4'-P energy: -22.870 bonds (distance) P-C4' energy: -11.151 flat angles C4'-P-C4' energy: -32.146 flat angles P-C4'-P energy: -23.652 tors. eta vs tors. theta energy: -47.915 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -542.947758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.947758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.271096 (E_RNA) where: Base-Base interactions energy: -404.324 where: short stacking energy: -152.583 Base-Backbone interact. energy: -0.045 local terms energy: -138.935568 where: bonds (distance) C4'-P energy: -17.586 bonds (distance) P-C4' energy: -26.384 flat angles C4'-P-C4' energy: -26.023 flat angles P-C4'-P energy: -23.971 tors. eta vs tors. theta energy: -44.971 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -462.534661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.534661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.920637 (E_RNA) where: Base-Base interactions energy: -352.560 where: short stacking energy: -134.827 Base-Backbone interact. energy: -0.002 local terms energy: -134.358769 where: bonds (distance) C4'-P energy: -23.837 bonds (distance) P-C4' energy: -22.355 flat angles C4'-P-C4' energy: -22.603 flat angles P-C4'-P energy: -22.024 tors. eta vs tors. theta energy: -43.541 Dist. restrs. and SS energy: 24.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -583.055825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.055825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.124302 (E_RNA) where: Base-Base interactions energy: -424.642 where: short stacking energy: -163.959 Base-Backbone interact. energy: -0.423 local terms energy: -158.059569 where: bonds (distance) C4'-P energy: -27.379 bonds (distance) P-C4' energy: -22.273 flat angles C4'-P-C4' energy: -33.787 flat angles P-C4'-P energy: -25.140 tors. eta vs tors. theta energy: -49.480 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -592.107559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.107559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.268697 (E_RNA) where: Base-Base interactions energy: -432.751 where: short stacking energy: -166.939 Base-Backbone interact. energy: -0.003 local terms energy: -159.514150 where: bonds (distance) C4'-P energy: -26.379 bonds (distance) P-C4' energy: -28.569 flat angles C4'-P-C4' energy: -29.666 flat angles P-C4'-P energy: -24.989 tors. eta vs tors. theta energy: -49.911 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: 5 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -586.846499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.846499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.023418 (E_RNA) where: Base-Base interactions energy: -426.571 where: short stacking energy: -166.188 Base-Backbone interact. energy: -0.000 local terms energy: -160.452267 where: bonds (distance) C4'-P energy: -30.090 bonds (distance) P-C4' energy: -24.448 flat angles C4'-P-C4' energy: -28.118 flat angles P-C4'-P energy: -25.467 tors. eta vs tors. theta energy: -52.329 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -580.760954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.760954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.059409 (E_RNA) where: Base-Base interactions energy: -421.406 where: short stacking energy: -161.340 Base-Backbone interact. energy: -0.000 local terms energy: -159.653253 where: bonds (distance) C4'-P energy: -30.199 bonds (distance) P-C4' energy: -23.703 flat angles C4'-P-C4' energy: -33.196 flat angles P-C4'-P energy: -22.618 tors. eta vs tors. theta energy: -49.937 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: 9 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -578.767052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.767052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.925946 (E_RNA) where: Base-Base interactions energy: -422.642 where: short stacking energy: -161.556 Base-Backbone interact. energy: -0.005 local terms energy: -156.279392 where: bonds (distance) C4'-P energy: -17.811 bonds (distance) P-C4' energy: -33.302 flat angles C4'-P-C4' energy: -35.308 flat angles P-C4'-P energy: -21.089 tors. eta vs tors. theta energy: -48.769 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: 8 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -571.205570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.205570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.334676 (E_RNA) where: Base-Base interactions energy: -412.752 where: short stacking energy: -156.268 Base-Backbone interact. energy: -0.056 local terms energy: -158.525944 where: bonds (distance) C4'-P energy: -27.039 bonds (distance) P-C4' energy: -29.272 flat angles C4'-P-C4' energy: -33.975 flat angles P-C4'-P energy: -19.555 tors. eta vs tors. theta energy: -48.685 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: 193 Temperature: 1.200000 Total energy: -551.258330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.258330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.439024 (E_RNA) where: Base-Base interactions energy: -413.375 where: short stacking energy: -159.405 Base-Backbone interact. energy: -0.001 local terms energy: -138.062629 where: bonds (distance) C4'-P energy: -18.243 bonds (distance) P-C4' energy: -18.625 flat angles C4'-P-C4' energy: -28.244 flat angles P-C4'-P energy: -23.043 tors. eta vs tors. theta energy: -49.908 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -548.771741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.771741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.239735 (E_RNA) where: Base-Base interactions energy: -403.857 where: short stacking energy: -152.120 Base-Backbone interact. energy: -0.042 local terms energy: -146.341544 where: bonds (distance) C4'-P energy: -22.446 bonds (distance) P-C4' energy: -25.439 flat angles C4'-P-C4' energy: -31.346 flat angles P-C4'-P energy: -17.970 tors. eta vs tors. theta energy: -49.142 Dist. restrs. and SS energy: 1.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -531.202072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.202072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.491375 (E_RNA) where: Base-Base interactions energy: -388.644 where: short stacking energy: -148.800 Base-Backbone interact. energy: 1.312 local terms energy: -144.308148 where: bonds (distance) C4'-P energy: -22.319 bonds (distance) P-C4' energy: -21.455 flat angles C4'-P-C4' energy: -30.601 flat angles P-C4'-P energy: -21.549 tors. eta vs tors. theta energy: -48.385 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -450.639073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.639073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.087684 (E_RNA) where: Base-Base interactions energy: -355.620 where: short stacking energy: -141.289 Base-Backbone interact. energy: -0.248 local terms energy: -121.219673 where: bonds (distance) C4'-P energy: -16.095 bonds (distance) P-C4' energy: -20.865 flat angles C4'-P-C4' energy: -23.320 flat angles P-C4'-P energy: -16.800 tors. eta vs tors. theta energy: -44.140 Dist. restrs. and SS energy: 26.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -594.373986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.373986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.561394 (E_RNA) where: Base-Base interactions energy: -433.270 where: short stacking energy: -168.749 Base-Backbone interact. energy: -0.004 local terms energy: -161.287190 where: bonds (distance) C4'-P energy: -26.193 bonds (distance) P-C4' energy: -29.757 flat angles C4'-P-C4' energy: -31.889 flat angles P-C4'-P energy: -23.926 tors. eta vs tors. theta energy: -49.523 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: 194 Temperature: 0.950000 Total energy: -589.374852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.374852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.446539 (E_RNA) where: Base-Base interactions energy: -426.690 where: short stacking energy: -159.729 Base-Backbone interact. energy: -0.001 local terms energy: -162.755627 where: bonds (distance) C4'-P energy: -28.289 bonds (distance) P-C4' energy: -29.905 flat angles C4'-P-C4' energy: -31.660 flat angles P-C4'-P energy: -23.939 tors. eta vs tors. theta energy: -48.963 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -590.188230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.188230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.518822 (E_RNA) where: Base-Base interactions energy: -427.440 where: short stacking energy: -162.615 Base-Backbone interact. energy: -0.009 local terms energy: -163.591242 where: bonds (distance) C4'-P energy: -31.689 bonds (distance) P-C4' energy: -28.094 flat angles C4'-P-C4' energy: -32.950 flat angles P-C4'-P energy: -22.023 tors. eta vs tors. theta energy: -48.836 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.522 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -579.467959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.467959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.801423 (E_RNA) where: Base-Base interactions energy: -420.627 where: short stacking energy: -161.729 Base-Backbone interact. energy: -0.047 local terms energy: -159.126958 where: bonds (distance) C4'-P energy: -20.163 bonds (distance) P-C4' energy: -28.123 flat angles C4'-P-C4' energy: -36.174 flat angles P-C4'-P energy: -23.012 tors. eta vs tors. theta energy: -51.654 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: 9 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -567.002370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.002370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.204232 (E_RNA) where: Base-Base interactions energy: -416.783 where: short stacking energy: -159.423 Base-Backbone interact. energy: -0.001 local terms energy: -150.420551 where: bonds (distance) C4'-P energy: -22.007 bonds (distance) P-C4' energy: -30.326 flat angles C4'-P-C4' energy: -27.670 flat angles P-C4'-P energy: -20.860 tors. eta vs tors. theta energy: -49.558 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: 8 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -568.692558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.692558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.324584 (E_RNA) where: Base-Base interactions energy: -419.286 where: short stacking energy: -161.202 Base-Backbone interact. energy: -0.123 local terms energy: -149.916103 where: bonds (distance) C4'-P energy: -24.505 bonds (distance) P-C4' energy: -20.419 flat angles C4'-P-C4' energy: -31.714 flat angles P-C4'-P energy: -25.783 tors. eta vs tors. theta energy: -47.495 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -562.261653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.261653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.601479 (E_RNA) where: Base-Base interactions energy: -413.214 where: short stacking energy: -161.756 Base-Backbone interact. energy: -0.010 local terms energy: -149.376894 where: bonds (distance) C4'-P energy: -27.441 bonds (distance) P-C4' energy: -16.325 flat angles C4'-P-C4' energy: -34.303 flat angles P-C4'-P energy: -21.126 tors. eta vs tors. theta energy: -50.182 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: 4 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -546.324830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.324830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.735467 (E_RNA) where: Base-Base interactions energy: -407.257 where: short stacking energy: -152.045 Base-Backbone interact. energy: -0.003 local terms energy: -139.475281 where: bonds (distance) C4'-P energy: -21.815 bonds (distance) P-C4' energy: -22.146 flat angles C4'-P-C4' energy: -28.617 flat angles P-C4'-P energy: -18.644 tors. eta vs tors. theta energy: -48.252 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: 2 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -536.889410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.889410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.714997 (E_RNA) where: Base-Base interactions energy: -397.204 where: short stacking energy: -152.698 Base-Backbone interact. energy: -0.009 local terms energy: -140.502474 where: bonds (distance) C4'-P energy: -21.824 bonds (distance) P-C4' energy: -20.819 flat angles C4'-P-C4' energy: -28.064 flat angles P-C4'-P energy: -22.388 tors. eta vs tors. theta energy: -47.407 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -442.956466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.956466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.439141 (E_RNA) where: Base-Base interactions energy: -351.137 where: short stacking energy: -135.354 Base-Backbone interact. energy: -0.204 local terms energy: -118.097618 where: bonds (distance) C4'-P energy: -18.509 bonds (distance) P-C4' energy: -27.339 flat angles C4'-P-C4' energy: -18.657 flat angles P-C4'-P energy: -14.263 tors. eta vs tors. theta energy: -39.329 Dist. restrs. and SS energy: 26.483 (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: 7 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -600.798335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.798335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.916473 (E_RNA) where: Base-Base interactions energy: -433.783 where: short stacking energy: -167.375 Base-Backbone interact. energy: -0.001 local terms energy: -167.305831 where: bonds (distance) C4'-P energy: -27.851 bonds (distance) P-C4' energy: -31.197 flat angles C4'-P-C4' energy: -31.942 flat angles P-C4'-P energy: -26.073 tors. eta vs tors. theta energy: -50.242 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -597.009752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.009752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.241287 (E_RNA) where: Base-Base interactions energy: -430.706 where: short stacking energy: -168.479 Base-Backbone interact. energy: -0.001 local terms energy: -166.534913 where: bonds (distance) C4'-P energy: -30.632 bonds (distance) P-C4' energy: -28.329 flat angles C4'-P-C4' energy: -35.070 flat angles P-C4'-P energy: -23.745 tors. eta vs tors. theta energy: -48.758 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: 10 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -584.557857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.557857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.946465 (E_RNA) where: Base-Base interactions energy: -427.463 where: short stacking energy: -166.428 Base-Backbone interact. energy: -0.003 local terms energy: -157.480501 where: bonds (distance) C4'-P energy: -23.026 bonds (distance) P-C4' energy: -29.804 flat angles C4'-P-C4' energy: -29.804 flat angles P-C4'-P energy: -25.223 tors. eta vs tors. theta energy: -49.623 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -587.637157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.637157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.957441 (E_RNA) where: Base-Base interactions energy: -433.290 where: short stacking energy: -166.952 Base-Backbone interact. energy: -0.001 local terms energy: -154.666824 where: bonds (distance) C4'-P energy: -24.267 bonds (distance) P-C4' energy: -21.682 flat angles C4'-P-C4' energy: -35.192 flat angles P-C4'-P energy: -22.796 tors. eta vs tors. theta energy: -50.730 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: 195 Temperature: 1.100000 Total energy: -578.035859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.035859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.305461 (E_RNA) where: Base-Base interactions energy: -414.984 where: short stacking energy: -163.842 Base-Backbone interact. energy: -0.675 local terms energy: -162.646593 where: bonds (distance) C4'-P energy: -32.428 bonds (distance) P-C4' energy: -29.249 flat angles C4'-P-C4' energy: -30.779 flat angles P-C4'-P energy: -21.522 tors. eta vs tors. theta energy: -48.668 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: 6 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -563.318216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.318216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.634159 (E_RNA) where: Base-Base interactions energy: -407.424 where: short stacking energy: -162.092 Base-Backbone interact. energy: -0.001 local terms energy: -156.209151 where: bonds (distance) C4'-P energy: -27.402 bonds (distance) P-C4' energy: -27.472 flat angles C4'-P-C4' energy: -31.414 flat angles P-C4'-P energy: -17.927 tors. eta vs tors. theta energy: -51.995 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: 8 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -555.667490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.667490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.981792 (E_RNA) where: Base-Base interactions energy: -414.204 where: short stacking energy: -158.649 Base-Backbone interact. energy: -0.001 local terms energy: -142.629410 where: bonds (distance) C4'-P energy: -24.438 bonds (distance) P-C4' energy: -26.540 flat angles C4'-P-C4' energy: -26.056 flat angles P-C4'-P energy: -20.851 tors. eta vs tors. theta energy: -44.745 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.853 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -547.990292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.990292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.265486 (E_RNA) where: Base-Base interactions energy: -409.640 where: short stacking energy: -157.645 Base-Backbone interact. energy: -0.001 local terms energy: -138.624749 where: bonds (distance) C4'-P energy: -19.612 bonds (distance) P-C4' energy: -24.483 flat angles C4'-P-C4' energy: -23.650 flat angles P-C4'-P energy: -20.506 tors. eta vs tors. theta energy: -50.375 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -527.748554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.748554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.390269 (E_RNA) where: Base-Base interactions energy: -388.602 where: short stacking energy: -152.920 Base-Backbone interact. energy: -0.018 local terms energy: -139.846602 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -22.567 flat angles C4'-P-C4' energy: -28.190 flat angles P-C4'-P energy: -16.435 tors. eta vs tors. theta energy: -48.457 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -416.746105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.746105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.093516 (E_RNA) where: Base-Base interactions energy: -332.996 where: short stacking energy: -124.958 Base-Backbone interact. energy: -0.829 local terms energy: -111.268371 where: bonds (distance) C4'-P energy: -16.960 bonds (distance) P-C4' energy: -22.467 flat angles C4'-P-C4' energy: -25.121 flat angles P-C4'-P energy: -12.372 tors. eta vs tors. theta energy: -34.348 Dist. restrs. and SS energy: 28.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -603.928951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.928951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.033186 (E_RNA) where: Base-Base interactions energy: -431.935 where: short stacking energy: -165.213 Base-Backbone interact. energy: -0.001 local terms energy: -172.097368 where: bonds (distance) C4'-P energy: -28.701 bonds (distance) P-C4' energy: -29.110 flat angles C4'-P-C4' energy: -33.806 flat angles P-C4'-P energy: -27.150 tors. eta vs tors. theta energy: -53.330 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -580.766242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.766242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.993840 (E_RNA) where: Base-Base interactions energy: -426.643 where: short stacking energy: -162.529 Base-Backbone interact. energy: -0.580 local terms energy: -154.201641 where: bonds (distance) C4'-P energy: -22.037 bonds (distance) P-C4' energy: -29.542 flat angles C4'-P-C4' energy: -32.303 flat angles P-C4'-P energy: -20.943 tors. eta vs tors. theta energy: -49.378 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.431 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -586.863042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.863042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.098595 (E_RNA) where: Base-Base interactions energy: -433.354 where: short stacking energy: -171.483 Base-Backbone interact. energy: -0.000 local terms energy: -153.743703 where: bonds (distance) C4'-P energy: -22.933 bonds (distance) P-C4' energy: -27.284 flat angles C4'-P-C4' energy: -31.822 flat angles P-C4'-P energy: -22.076 tors. eta vs tors. theta energy: -49.628 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: 10 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -597.082071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.082071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.317314 (E_RNA) where: Base-Base interactions energy: -432.440 where: short stacking energy: -166.102 Base-Backbone interact. energy: -0.000 local terms energy: -164.877615 where: bonds (distance) C4'-P energy: -24.951 bonds (distance) P-C4' energy: -24.868 flat angles C4'-P-C4' energy: -36.505 flat angles P-C4'-P energy: -27.625 tors. eta vs tors. theta energy: -50.929 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -575.993582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.993582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.416229 (E_RNA) where: Base-Base interactions energy: -409.746 where: short stacking energy: -157.676 Base-Backbone interact. energy: -0.001 local terms energy: -166.668676 where: bonds (distance) C4'-P energy: -32.050 bonds (distance) P-C4' energy: -27.840 flat angles C4'-P-C4' energy: -33.529 flat angles P-C4'-P energy: -23.751 tors. eta vs tors. theta energy: -49.499 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -565.647223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.647223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.713992 (E_RNA) where: Base-Base interactions energy: -419.942 where: short stacking energy: -156.908 Base-Backbone interact. energy: -0.125 local terms energy: -145.647338 where: bonds (distance) C4'-P energy: -22.909 bonds (distance) P-C4' energy: -28.068 flat angles C4'-P-C4' energy: -27.441 flat angles P-C4'-P energy: -17.677 tors. eta vs tors. theta energy: -49.553 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -550.714212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.714212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.467549 (E_RNA) where: Base-Base interactions energy: -404.536 where: short stacking energy: -159.402 Base-Backbone interact. energy: -0.002 local terms energy: -146.930222 where: bonds (distance) C4'-P energy: -21.371 bonds (distance) P-C4' energy: -24.190 flat angles C4'-P-C4' energy: -32.386 flat angles P-C4'-P energy: -23.955 tors. eta vs tors. theta energy: -45.028 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -558.514265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.514265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.984509 (E_RNA) where: Base-Base interactions energy: -405.688 where: short stacking energy: -152.393 Base-Backbone interact. energy: -0.001 local terms energy: -153.295945 where: bonds (distance) C4'-P energy: -25.274 bonds (distance) P-C4' energy: -29.054 flat angles C4'-P-C4' energy: -25.624 flat angles P-C4'-P energy: -24.571 tors. eta vs tors. theta energy: -48.773 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -527.422081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.422081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.372113 (E_RNA) where: Base-Base interactions energy: -379.314 where: short stacking energy: -145.749 Base-Backbone interact. energy: 0.147 local terms energy: -149.204584 where: bonds (distance) C4'-P energy: -28.653 bonds (distance) P-C4' energy: -26.441 flat angles C4'-P-C4' energy: -27.403 flat angles P-C4'-P energy: -22.062 tors. eta vs tors. theta energy: -44.645 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: 3 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -460.674474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.674474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.456582 (E_RNA) where: Base-Base interactions energy: -363.082 where: short stacking energy: -144.854 Base-Backbone interact. energy: -0.242 local terms energy: -125.133143 where: bonds (distance) C4'-P energy: -10.493 bonds (distance) P-C4' energy: -22.257 flat angles C4'-P-C4' energy: -26.496 flat angles P-C4'-P energy: -20.573 tors. eta vs tors. theta energy: -45.313 Dist. restrs. and SS energy: 27.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -604.419759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.419759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.593362 (E_RNA) where: Base-Base interactions energy: -439.091 where: short stacking energy: -170.656 Base-Backbone interact. energy: -0.122 local terms energy: -165.380035 where: bonds (distance) C4'-P energy: -26.962 bonds (distance) P-C4' energy: -29.368 flat angles C4'-P-C4' energy: -31.373 flat angles P-C4'-P energy: -24.129 tors. eta vs tors. theta energy: -53.548 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: 9 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -583.562786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.562786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.871672 (E_RNA) where: Base-Base interactions energy: -418.430 where: short stacking energy: -158.888 Base-Backbone interact. energy: -0.020 local terms energy: -165.420848 where: bonds (distance) C4'-P energy: -28.764 bonds (distance) P-C4' energy: -31.799 flat angles C4'-P-C4' energy: -34.413 flat angles P-C4'-P energy: -21.251 tors. eta vs tors. theta energy: -49.194 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: 7 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -582.682930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.682930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.778931 (E_RNA) where: Base-Base interactions energy: -427.225 where: short stacking energy: -163.916 Base-Backbone interact. energy: -0.123 local terms energy: -156.673257 where: bonds (distance) C4'-P energy: -30.255 bonds (distance) P-C4' energy: -26.306 flat angles C4'-P-C4' energy: -31.885 flat angles P-C4'-P energy: -22.561 tors. eta vs tors. theta energy: -45.668 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.242 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -582.659021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.659021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.851107 (E_RNA) where: Base-Base interactions energy: -428.044 where: short stacking energy: -161.536 Base-Backbone interact. energy: -0.001 local terms energy: -154.806567 where: bonds (distance) C4'-P energy: -19.039 bonds (distance) P-C4' energy: -31.453 flat angles C4'-P-C4' energy: -31.411 flat angles P-C4'-P energy: -23.002 tors. eta vs tors. theta energy: -49.903 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -569.787256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.787256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.891811 (E_RNA) where: Base-Base interactions energy: -424.257 where: short stacking energy: -158.882 Base-Backbone interact. energy: -0.002 local terms energy: -145.632129 where: bonds (distance) C4'-P energy: -21.581 bonds (distance) P-C4' energy: -23.726 flat angles C4'-P-C4' energy: -29.714 flat angles P-C4'-P energy: -24.395 tors. eta vs tors. theta energy: -46.216 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -562.067737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.067737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.813322 (E_RNA) where: Base-Base interactions energy: -407.129 where: short stacking energy: -157.526 Base-Backbone interact. energy: -0.000 local terms energy: -155.684275 where: bonds (distance) C4'-P energy: -25.198 bonds (distance) P-C4' energy: -27.199 flat angles C4'-P-C4' energy: -31.220 flat angles P-C4'-P energy: -21.901 tors. eta vs tors. theta energy: -50.166 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -555.532821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.532821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.376353 (E_RNA) where: Base-Base interactions energy: -408.598 where: short stacking energy: -158.975 Base-Backbone interact. energy: -0.013 local terms energy: -147.765541 where: bonds (distance) C4'-P energy: -27.093 bonds (distance) P-C4' energy: -20.043 flat angles C4'-P-C4' energy: -31.535 flat angles P-C4'-P energy: -19.849 tors. eta vs tors. theta energy: -49.246 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: 8 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -542.131453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.131453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.567835 (E_RNA) where: Base-Base interactions energy: -398.087 where: short stacking energy: -155.180 Base-Backbone interact. energy: -0.289 local terms energy: -144.191588 where: bonds (distance) C4'-P energy: -14.992 bonds (distance) P-C4' energy: -23.755 flat angles C4'-P-C4' energy: -32.005 flat angles P-C4'-P energy: -24.645 tors. eta vs tors. theta energy: -48.795 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: 9, replica: 2 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -523.442682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.442682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.675487 (E_RNA) where: Base-Base interactions energy: -393.359 where: short stacking energy: -149.304 Base-Backbone interact. energy: -0.001 local terms energy: -131.007931 where: bonds (distance) C4'-P energy: -24.503 bonds (distance) P-C4' energy: -16.145 flat angles C4'-P-C4' energy: -21.880 flat angles P-C4'-P energy: -22.149 tors. eta vs tors. theta energy: -46.331 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.692 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -457.580973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.580973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.870689 (E_RNA) where: Base-Base interactions energy: -361.215 where: short stacking energy: -142.691 Base-Backbone interact. energy: -0.069 local terms energy: -124.586868 where: bonds (distance) C4'-P energy: -19.750 bonds (distance) P-C4' energy: -12.502 flat angles C4'-P-C4' energy: -26.872 flat angles P-C4'-P energy: -18.564 tors. eta vs tors. theta energy: -46.899 Dist. restrs. and SS energy: 28.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -600.178357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.178357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.342997 (E_RNA) where: Base-Base interactions energy: -432.441 where: short stacking energy: -167.823 Base-Backbone interact. energy: -0.003 local terms energy: -167.898695 where: bonds (distance) C4'-P energy: -30.574 bonds (distance) P-C4' energy: -24.638 flat angles C4'-P-C4' energy: -33.241 flat angles P-C4'-P energy: -28.514 tors. eta vs tors. theta energy: -50.931 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: 1 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -589.809962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.809962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.045442 (E_RNA) where: Base-Base interactions energy: -423.180 where: short stacking energy: -165.814 Base-Backbone interact. energy: -0.048 local terms energy: -166.817550 where: bonds (distance) C4'-P energy: -26.395 bonds (distance) P-C4' energy: -28.008 flat angles C4'-P-C4' energy: -33.714 flat angles P-C4'-P energy: -26.784 tors. eta vs tors. theta energy: -51.916 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -587.122989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.122989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.296536 (E_RNA) where: Base-Base interactions energy: -427.886 where: short stacking energy: -160.659 Base-Backbone interact. energy: -0.001 local terms energy: -159.409628 where: bonds (distance) C4'-P energy: -28.223 bonds (distance) P-C4' energy: -30.316 flat angles C4'-P-C4' energy: -30.320 flat angles P-C4'-P energy: -20.528 tors. eta vs tors. theta energy: -50.023 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: 7 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -582.108539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.108539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.319522 (E_RNA) where: Base-Base interactions energy: -425.042 where: short stacking energy: -165.786 Base-Backbone interact. energy: -0.005 local terms energy: -157.801931 where: bonds (distance) C4'-P energy: -27.506 bonds (distance) P-C4' energy: -29.531 flat angles C4'-P-C4' energy: -30.520 flat angles P-C4'-P energy: -21.427 tors. eta vs tors. theta energy: -48.819 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.530 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -571.824389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.824389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.179168 (E_RNA) where: Base-Base interactions energy: -418.914 where: short stacking energy: -156.895 Base-Backbone interact. energy: -0.001 local terms energy: -153.264151 where: bonds (distance) C4'-P energy: -26.966 bonds (distance) P-C4' energy: -26.101 flat angles C4'-P-C4' energy: -31.136 flat angles P-C4'-P energy: -21.298 tors. eta vs tors. theta energy: -47.763 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -560.043736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.043736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.362864 (E_RNA) where: Base-Base interactions energy: -407.513 where: short stacking energy: -148.712 Base-Backbone interact. energy: -0.003 local terms energy: -152.846958 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -26.138 flat angles C4'-P-C4' energy: -29.597 flat angles P-C4'-P energy: -21.213 tors. eta vs tors. theta energy: -50.549 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -569.038305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.038305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.641329 (E_RNA) where: Base-Base interactions energy: -416.081 where: short stacking energy: -159.516 Base-Backbone interact. energy: -0.001 local terms energy: -154.297028 where: bonds (distance) C4'-P energy: -25.976 bonds (distance) P-C4' energy: -30.952 flat angles C4'-P-C4' energy: -27.043 flat angles P-C4'-P energy: -20.963 tors. eta vs tors. theta energy: -49.363 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.737 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -547.131171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.131171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.522098 (E_RNA) where: Base-Base interactions energy: -409.784 where: short stacking energy: -154.332 Base-Backbone interact. energy: -0.002 local terms energy: -137.735853 where: bonds (distance) C4'-P energy: -28.404 bonds (distance) P-C4' energy: -20.571 flat angles C4'-P-C4' energy: -24.097 flat angles P-C4'-P energy: -18.166 tors. eta vs tors. theta energy: -46.498 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -544.613589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.613589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.070631 (E_RNA) where: Base-Base interactions energy: -394.538 where: short stacking energy: -147.995 Base-Backbone interact. energy: -0.038 local terms energy: -150.495321 where: bonds (distance) C4'-P energy: -24.725 bonds (distance) P-C4' energy: -26.489 flat angles C4'-P-C4' energy: -30.940 flat angles P-C4'-P energy: -17.624 tors. eta vs tors. theta energy: -50.717 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -472.629448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.629448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.885622 (E_RNA) where: Base-Base interactions energy: -350.779 where: short stacking energy: -134.087 Base-Backbone interact. energy: -0.009 local terms energy: -145.098497 where: bonds (distance) C4'-P energy: -23.864 bonds (distance) P-C4' energy: -23.100 flat angles C4'-P-C4' energy: -29.901 flat angles P-C4'-P energy: -23.557 tors. eta vs tors. theta energy: -44.676 Dist. restrs. and SS energy: 23.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -599.830284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.830284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.946449 (E_RNA) where: Base-Base interactions energy: -430.213 where: short stacking energy: -160.824 Base-Backbone interact. energy: -0.001 local terms energy: -169.733062 where: bonds (distance) C4'-P energy: -30.780 bonds (distance) P-C4' energy: -32.900 flat angles C4'-P-C4' energy: -33.905 flat angles P-C4'-P energy: -22.899 tors. eta vs tors. theta energy: -49.249 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: 199 Temperature: 0.950000 Total energy: -600.606804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.606804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.822194 (E_RNA) where: Base-Base interactions energy: -434.010 where: short stacking energy: -168.096 Base-Backbone interact. energy: -0.001 local terms energy: -166.811374 where: bonds (distance) C4'-P energy: -27.073 bonds (distance) P-C4' energy: -29.759 flat angles C4'-P-C4' energy: -33.128 flat angles P-C4'-P energy: -24.762 tors. eta vs tors. theta energy: -52.089 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -574.702675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.702675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.887190 (E_RNA) where: Base-Base interactions energy: -416.456 where: short stacking energy: -162.378 Base-Backbone interact. energy: -0.001 local terms energy: -158.430658 where: bonds (distance) C4'-P energy: -19.173 bonds (distance) P-C4' energy: -33.445 flat angles C4'-P-C4' energy: -33.059 flat angles P-C4'-P energy: -23.295 tors. eta vs tors. theta energy: -49.459 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -572.934203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.934203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.066147 (E_RNA) where: Base-Base interactions energy: -418.031 where: short stacking energy: -160.099 Base-Backbone interact. energy: -0.001 local terms energy: -156.831300 where: bonds (distance) C4'-P energy: -20.994 bonds (distance) P-C4' energy: -29.932 flat angles C4'-P-C4' energy: -34.533 flat angles P-C4'-P energy: -24.021 tors. eta vs tors. theta energy: -47.351 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.797 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -563.362544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.362544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.702990 (E_RNA) where: Base-Base interactions energy: -419.361 where: short stacking energy: -157.772 Base-Backbone interact. energy: -0.003 local terms energy: -144.339004 where: bonds (distance) C4'-P energy: -20.291 bonds (distance) P-C4' energy: -23.886 flat angles C4'-P-C4' energy: -29.080 flat angles P-C4'-P energy: -23.531 tors. eta vs tors. theta energy: -47.551 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -563.199438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.199438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.049046 (E_RNA) where: Base-Base interactions energy: -409.517 where: short stacking energy: -161.072 Base-Backbone interact. energy: -0.014 local terms energy: -154.853371 where: bonds (distance) C4'-P energy: -22.424 bonds (distance) P-C4' energy: -29.455 flat angles C4'-P-C4' energy: -28.112 flat angles P-C4'-P energy: -22.488 tors. eta vs tors. theta energy: -52.375 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -544.587509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.587509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.023196 (E_RNA) where: Base-Base interactions energy: -405.736 where: short stacking energy: -154.534 Base-Backbone interact. energy: -0.178 local terms energy: -139.108416 where: bonds (distance) C4'-P energy: -24.625 bonds (distance) P-C4' energy: -15.200 flat angles C4'-P-C4' energy: -31.963 flat angles P-C4'-P energy: -18.048 tors. eta vs tors. theta energy: -49.271 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: 5 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -547.639180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.639180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.005648 (E_RNA) where: Base-Base interactions energy: -397.890 where: short stacking energy: -151.735 Base-Backbone interact. energy: -0.212 local terms energy: -149.903427 where: bonds (distance) C4'-P energy: -27.266 bonds (distance) P-C4' energy: -21.912 flat angles C4'-P-C4' energy: -25.291 flat angles P-C4'-P energy: -26.291 tors. eta vs tors. theta energy: -49.144 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: 9, replica: 2 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -528.889248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.889248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.490663 (E_RNA) where: Base-Base interactions energy: -382.655 where: short stacking energy: -145.865 Base-Backbone interact. energy: -0.283 local terms energy: -146.553080 where: bonds (distance) C4'-P energy: -20.153 bonds (distance) P-C4' energy: -24.911 flat angles C4'-P-C4' energy: -30.170 flat angles P-C4'-P energy: -22.080 tors. eta vs tors. theta energy: -49.240 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -457.616331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.616331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.013156 (E_RNA) where: Base-Base interactions energy: -368.480 where: short stacking energy: -141.019 Base-Backbone interact. energy: -0.880 local terms energy: -119.653222 where: bonds (distance) C4'-P energy: -18.369 bonds (distance) P-C4' energy: -12.187 flat angles C4'-P-C4' energy: -26.895 flat angles P-C4'-P energy: -19.287 tors. eta vs tors. theta energy: -42.914 Dist. restrs. and SS energy: 31.397 (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: 9 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -605.544417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.544417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.029944 (E_RNA) where: Base-Base interactions energy: -436.940 where: short stacking energy: -172.263 Base-Backbone interact. energy: -0.001 local terms energy: -169.089621 where: bonds (distance) C4'-P energy: -29.691 bonds (distance) P-C4' energy: -29.742 flat angles C4'-P-C4' energy: -32.299 flat angles P-C4'-P energy: -27.288 tors. eta vs tors. theta energy: -50.071 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: 2, replica: 10 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -588.102815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.102815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.587284 (E_RNA) where: Base-Base interactions energy: -424.210 where: short stacking energy: -166.885 Base-Backbone interact. energy: -0.001 local terms energy: -164.376332 where: bonds (distance) C4'-P energy: -24.075 bonds (distance) P-C4' energy: -29.084 flat angles C4'-P-C4' energy: -35.191 flat angles P-C4'-P energy: -25.373 tors. eta vs tors. theta energy: -50.654 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -583.386463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.386463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.542390 (E_RNA) where: Base-Base interactions energy: -422.302 where: short stacking energy: -158.066 Base-Backbone interact. energy: -0.001 local terms energy: -161.239951 where: bonds (distance) C4'-P energy: -28.342 bonds (distance) P-C4' energy: -29.014 flat angles C4'-P-C4' energy: -30.004 flat angles P-C4'-P energy: -24.883 tors. eta vs tors. theta energy: -48.996 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -585.644087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.644087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.770997 (E_RNA) where: Base-Base interactions energy: -430.183 where: short stacking energy: -166.878 Base-Backbone interact. energy: -0.239 local terms energy: -155.349798 where: bonds (distance) C4'-P energy: -16.293 bonds (distance) P-C4' energy: -31.066 flat angles C4'-P-C4' energy: -32.005 flat angles P-C4'-P energy: -23.240 tors. eta vs tors. theta energy: -52.746 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: 8 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -565.529268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.529268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.610185 (E_RNA) where: Base-Base interactions energy: -416.045 where: short stacking energy: -153.113 Base-Backbone interact. energy: -0.018 local terms energy: -149.547208 where: bonds (distance) C4'-P energy: -23.483 bonds (distance) P-C4' energy: -27.610 flat angles C4'-P-C4' energy: -30.401 flat angles P-C4'-P energy: -20.612 tors. eta vs tors. theta energy: -47.443 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: 6 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -544.259885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.259885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.068749 (E_RNA) where: Base-Base interactions energy: -400.978 where: short stacking energy: -152.720 Base-Backbone interact. energy: -0.004 local terms energy: -144.086875 where: bonds (distance) C4'-P energy: -25.619 bonds (distance) P-C4' energy: -28.338 flat angles C4'-P-C4' energy: -21.874 flat angles P-C4'-P energy: -23.673 tors. eta vs tors. theta energy: -44.583 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -550.427733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.427733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.747649 (E_RNA) where: Base-Base interactions energy: -397.175 where: short stacking energy: -152.317 Base-Backbone interact. energy: -0.001 local terms energy: -153.571580 where: bonds (distance) C4'-P energy: -29.093 bonds (distance) P-C4' energy: -28.730 flat angles C4'-P-C4' energy: -30.334 flat angles P-C4'-P energy: -18.501 tors. eta vs tors. theta energy: -46.915 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: 5 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -551.885701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.885701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.291822 (E_RNA) where: Base-Base interactions energy: -409.600 where: short stacking energy: -153.350 Base-Backbone interact. energy: -0.455 local terms energy: -142.382023 where: bonds (distance) C4'-P energy: -18.137 bonds (distance) P-C4' energy: -21.490 flat angles C4'-P-C4' energy: -31.559 flat angles P-C4'-P energy: -24.444 tors. eta vs tors. theta energy: -46.751 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -527.546879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.546879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.606387 (E_RNA) where: Base-Base interactions energy: -388.997 where: short stacking energy: -151.220 Base-Backbone interact. energy: -0.045 local terms energy: -139.564807 where: bonds (distance) C4'-P energy: -21.820 bonds (distance) P-C4' energy: -25.694 flat angles C4'-P-C4' energy: -26.129 flat angles P-C4'-P energy: -19.779 tors. eta vs tors. theta energy: -46.143 Dist. restrs. and SS energy: 1.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -444.193082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.193082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.294956 (E_RNA) where: Base-Base interactions energy: -348.019 where: short stacking energy: -131.494 Base-Backbone interact. energy: -0.050 local terms energy: -119.225510 where: bonds (distance) C4'-P energy: -17.931 bonds (distance) P-C4' energy: -26.152 flat angles C4'-P-C4' energy: -19.502 flat angles P-C4'-P energy: -13.551 tors. eta vs tors. theta energy: -42.089 Dist. restrs. and SS energy: 23.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -598.796539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.796539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.892827 (E_RNA) where: Base-Base interactions energy: -429.143 where: short stacking energy: -166.868 Base-Backbone interact. energy: -0.001 local terms energy: -169.748406 where: bonds (distance) C4'-P energy: -30.313 bonds (distance) P-C4' energy: -29.315 flat angles C4'-P-C4' energy: -34.054 flat angles P-C4'-P energy: -25.346 tors. eta vs tors. theta energy: -50.719 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: 10 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -587.769962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.769962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.132678 (E_RNA) where: Base-Base interactions energy: -430.234 where: short stacking energy: -166.275 Base-Backbone interact. energy: -0.007 local terms energy: -157.891502 where: bonds (distance) C4'-P energy: -26.784 bonds (distance) P-C4' energy: -26.495 flat angles C4'-P-C4' energy: -31.748 flat angles P-C4'-P energy: -24.461 tors. eta vs tors. theta energy: -48.403 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: 3, replica: 7 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -576.807136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.807136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.124423 (E_RNA) where: Base-Base interactions energy: -423.213 where: short stacking energy: -165.896 Base-Backbone interact. energy: -0.001 local terms energy: -153.910658 where: bonds (distance) C4'-P energy: -25.444 bonds (distance) P-C4' energy: -21.905 flat angles C4'-P-C4' energy: -30.354 flat angles P-C4'-P energy: -26.907 tors. eta vs tors. theta energy: -49.301 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: 4, replica: 8 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -575.157848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.157848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.253654 (E_RNA) where: Base-Base interactions energy: -416.524 where: short stacking energy: -159.020 Base-Backbone interact. energy: -0.000 local terms energy: -158.728869 where: bonds (distance) C4'-P energy: -28.645 bonds (distance) P-C4' energy: -28.198 flat angles C4'-P-C4' energy: -31.188 flat angles P-C4'-P energy: -23.664 tors. eta vs tors. theta energy: -47.033 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -568.002748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.002748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.479954 (E_RNA) where: Base-Base interactions energy: -414.806 where: short stacking energy: -156.087 Base-Backbone interact. energy: -0.006 local terms energy: -153.667594 where: bonds (distance) C4'-P energy: -25.548 bonds (distance) P-C4' energy: -24.032 flat angles C4'-P-C4' energy: -33.136 flat angles P-C4'-P energy: -21.030 tors. eta vs tors. theta energy: -49.922 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -563.761880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.761880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.177271 (E_RNA) where: Base-Base interactions energy: -414.628 where: short stacking energy: -160.981 Base-Backbone interact. energy: -0.003 local terms energy: -149.545881 where: bonds (distance) C4'-P energy: -18.886 bonds (distance) P-C4' energy: -26.680 flat angles C4'-P-C4' energy: -28.587 flat angles P-C4'-P energy: -25.460 tors. eta vs tors. theta energy: -49.933 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: 201 Temperature: 1.200000 Total energy: -543.548209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.548209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.583679 (E_RNA) where: Base-Base interactions energy: -395.151 where: short stacking energy: -156.912 Base-Backbone interact. energy: -0.034 local terms energy: -149.398674 where: bonds (distance) C4'-P energy: -27.184 bonds (distance) P-C4' energy: -25.204 flat angles C4'-P-C4' energy: -27.027 flat angles P-C4'-P energy: -23.018 tors. eta vs tors. theta energy: -46.967 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: 8, replica: 5 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -547.214205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.214205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.563680 (E_RNA) where: Base-Base interactions energy: -404.436 where: short stacking energy: -157.335 Base-Backbone interact. energy: -0.005 local terms energy: -143.933658 where: bonds (distance) C4'-P energy: -19.194 bonds (distance) P-C4' energy: -29.147 flat angles C4'-P-C4' energy: -22.555 flat angles P-C4'-P energy: -23.684 tors. eta vs tors. theta energy: -49.354 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.810 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -531.150137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.150137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.509480 (E_RNA) where: Base-Base interactions energy: -393.491 where: short stacking energy: -147.003 Base-Backbone interact. energy: 2.865 local terms energy: -141.263504 where: bonds (distance) C4'-P energy: -23.925 bonds (distance) P-C4' energy: -15.606 flat angles C4'-P-C4' energy: -31.610 flat angles P-C4'-P energy: -21.068 tors. eta vs tors. theta energy: -49.056 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.380 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -451.006450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.006450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.703568 (E_RNA) where: Base-Base interactions energy: -350.609 where: short stacking energy: -135.124 Base-Backbone interact. energy: -0.002 local terms energy: -121.093018 where: bonds (distance) C4'-P energy: -21.617 bonds (distance) P-C4' energy: -19.250 flat angles C4'-P-C4' energy: -25.916 flat angles P-C4'-P energy: -12.084 tors. eta vs tors. theta energy: -42.226 Dist. restrs. and SS energy: 20.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -598.688094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.688094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.266450 (E_RNA) where: Base-Base interactions energy: -427.069 where: short stacking energy: -164.391 Base-Backbone interact. energy: -0.017 local terms energy: -172.180169 where: bonds (distance) C4'-P energy: -29.273 bonds (distance) P-C4' energy: -33.210 flat angles C4'-P-C4' energy: -35.450 flat angles P-C4'-P energy: -24.305 tors. eta vs tors. theta energy: -49.942 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: 2, replica: 9 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -590.747504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.747504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.887077 (E_RNA) where: Base-Base interactions energy: -427.894 where: short stacking energy: -166.969 Base-Backbone interact. energy: -0.001 local terms energy: -162.991972 where: bonds (distance) C4'-P energy: -27.035 bonds (distance) P-C4' energy: -30.874 flat angles C4'-P-C4' energy: -30.527 flat angles P-C4'-P energy: -24.069 tors. eta vs tors. theta energy: -50.487 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -590.674774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.674774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.809980 (E_RNA) where: Base-Base interactions energy: -425.123 where: short stacking energy: -163.797 Base-Backbone interact. energy: -0.000 local terms energy: -165.686852 where: bonds (distance) C4'-P energy: -29.204 bonds (distance) P-C4' energy: -26.978 flat angles C4'-P-C4' energy: -32.766 flat angles P-C4'-P energy: -23.393 tors. eta vs tors. theta energy: -53.346 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: 7 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -571.252245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.252245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.563548 (E_RNA) where: Base-Base interactions energy: -416.012 where: short stacking energy: -160.614 Base-Backbone interact. energy: -0.128 local terms energy: -155.423178 where: bonds (distance) C4'-P energy: -24.872 bonds (distance) P-C4' energy: -28.620 flat angles C4'-P-C4' energy: -30.358 flat angles P-C4'-P energy: -22.709 tors. eta vs tors. theta energy: -48.865 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: 4 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -569.075183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.075183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.362755 (E_RNA) where: Base-Base interactions energy: -416.825 where: short stacking energy: -161.408 Base-Backbone interact. energy: -0.176 local terms energy: -152.612740 where: bonds (distance) C4'-P energy: -23.944 bonds (distance) P-C4' energy: -27.176 flat angles C4'-P-C4' energy: -26.902 flat angles P-C4'-P energy: -25.446 tors. eta vs tors. theta energy: -49.146 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -563.432706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.432706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.989784 (E_RNA) where: Base-Base interactions energy: -410.236 where: short stacking energy: -158.881 Base-Backbone interact. energy: -0.001 local terms energy: -153.753323 where: bonds (distance) C4'-P energy: -26.321 bonds (distance) P-C4' energy: -20.544 flat angles C4'-P-C4' energy: -32.800 flat angles P-C4'-P energy: -24.505 tors. eta vs tors. theta energy: -49.583 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: 7, replica: 5 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -573.132152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.132152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.255065 (E_RNA) where: Base-Base interactions energy: -419.259 where: short stacking energy: -163.419 Base-Backbone interact. energy: -0.007 local terms energy: -154.966860 where: bonds (distance) C4'-P energy: -27.663 bonds (distance) P-C4' energy: -25.187 flat angles C4'-P-C4' energy: -29.655 flat angles P-C4'-P energy: -21.211 tors. eta vs tors. theta energy: -51.251 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.978 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -539.162410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.162410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.071837 (E_RNA) where: Base-Base interactions energy: -400.206 where: short stacking energy: -154.073 Base-Backbone interact. energy: -0.002 local terms energy: -139.864413 where: bonds (distance) C4'-P energy: -18.553 bonds (distance) P-C4' energy: -24.747 flat angles C4'-P-C4' energy: -30.219 flat angles P-C4'-P energy: -20.306 tors. eta vs tors. theta energy: -46.040 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -544.291841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.291841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.708341 (E_RNA) where: Base-Base interactions energy: -407.797 where: short stacking energy: -153.656 Base-Backbone interact. energy: -0.003 local terms energy: -136.908094 where: bonds (distance) C4'-P energy: -29.408 bonds (distance) P-C4' energy: -21.297 flat angles C4'-P-C4' energy: -25.373 flat angles P-C4'-P energy: -13.622 tors. eta vs tors. theta energy: -47.209 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: 3 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -434.375622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.375622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.337041 (E_RNA) where: Base-Base interactions energy: -331.675 where: short stacking energy: -125.525 Base-Backbone interact. energy: -0.019 local terms energy: -120.643057 where: bonds (distance) C4'-P energy: -19.002 bonds (distance) P-C4' energy: -23.501 flat angles C4'-P-C4' energy: -25.380 flat angles P-C4'-P energy: -14.241 tors. eta vs tors. theta energy: -38.519 Dist. restrs. and SS energy: 17.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -598.848556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.848556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.966003 (E_RNA) where: Base-Base interactions energy: -426.944 where: short stacking energy: -162.342 Base-Backbone interact. energy: -0.004 local terms energy: -172.017711 where: bonds (distance) C4'-P energy: -27.163 bonds (distance) P-C4' energy: -32.763 flat angles C4'-P-C4' energy: -35.184 flat angles P-C4'-P energy: -25.398 tors. eta vs tors. theta energy: -51.510 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -590.445205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.445205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.682427 (E_RNA) where: Base-Base interactions energy: -434.005 where: short stacking energy: -167.237 Base-Backbone interact. energy: -0.002 local terms energy: -156.676204 where: bonds (distance) C4'-P energy: -22.037 bonds (distance) P-C4' energy: -23.985 flat angles C4'-P-C4' energy: -34.364 flat angles P-C4'-P energy: -28.381 tors. eta vs tors. theta energy: -47.909 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -588.576419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.576419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.870175 (E_RNA) where: Base-Base interactions energy: -424.684 where: short stacking energy: -163.547 Base-Backbone interact. energy: -0.001 local terms energy: -164.185007 where: bonds (distance) C4'-P energy: -25.134 bonds (distance) P-C4' energy: -31.743 flat angles C4'-P-C4' energy: -35.854 flat angles P-C4'-P energy: -20.729 tors. eta vs tors. theta energy: -50.725 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: 4, replica: 7 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -566.369188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.369188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.702370 (E_RNA) where: Base-Base interactions energy: -409.065 where: short stacking energy: -151.786 Base-Backbone interact. energy: -0.001 local terms energy: -157.635890 where: bonds (distance) C4'-P energy: -29.841 bonds (distance) P-C4' energy: -27.318 flat angles C4'-P-C4' energy: -29.360 flat angles P-C4'-P energy: -23.493 tors. eta vs tors. theta energy: -47.624 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: 203 Temperature: 1.100000 Total energy: -576.541867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.541867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.968373 (E_RNA) where: Base-Base interactions energy: -424.753 where: short stacking energy: -161.443 Base-Backbone interact. energy: -0.001 local terms energy: -152.214318 where: bonds (distance) C4'-P energy: -23.458 bonds (distance) P-C4' energy: -26.666 flat angles C4'-P-C4' energy: -31.601 flat angles P-C4'-P energy: -20.011 tors. eta vs tors. theta energy: -50.478 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: 5 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -569.325068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.325068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.525394 (E_RNA) where: Base-Base interactions energy: -419.606 where: short stacking energy: -160.416 Base-Backbone interact. energy: -0.001 local terms energy: -149.918863 where: bonds (distance) C4'-P energy: -25.750 bonds (distance) P-C4' energy: -20.042 flat angles C4'-P-C4' energy: -28.771 flat angles P-C4'-P energy: -24.785 tors. eta vs tors. theta energy: -50.571 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: 1 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -561.586604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.586604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.153050 (E_RNA) where: Base-Base interactions energy: -408.378 where: short stacking energy: -152.677 Base-Backbone interact. energy: -0.001 local terms energy: -153.773825 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -29.607 flat angles C4'-P-C4' energy: -31.308 flat angles P-C4'-P energy: -19.607 tors. eta vs tors. theta energy: -50.068 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: 2 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -542.397241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.397241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.263822 (E_RNA) where: Base-Base interactions energy: -406.894 where: short stacking energy: -156.778 Base-Backbone interact. energy: -0.006 local terms energy: -136.363445 where: bonds (distance) C4'-P energy: -20.337 bonds (distance) P-C4' energy: -23.751 flat angles C4'-P-C4' energy: -26.810 flat angles P-C4'-P energy: -17.228 tors. eta vs tors. theta energy: -48.237 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -536.881964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.881964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.245807 (E_RNA) where: Base-Base interactions energy: -414.721 where: short stacking energy: -157.835 Base-Backbone interact. energy: -0.008 local terms energy: -122.516729 where: bonds (distance) C4'-P energy: -12.282 bonds (distance) P-C4' energy: -15.634 flat angles C4'-P-C4' energy: -29.142 flat angles P-C4'-P energy: -19.099 tors. eta vs tors. theta energy: -46.360 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -426.695711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.695711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.743184 (E_RNA) where: Base-Base interactions energy: -333.128 where: short stacking energy: -127.718 Base-Backbone interact. energy: -0.002 local terms energy: -114.613439 where: bonds (distance) C4'-P energy: -15.069 bonds (distance) P-C4' energy: -16.925 flat angles C4'-P-C4' energy: -23.740 flat angles P-C4'-P energy: -18.306 tors. eta vs tors. theta energy: -40.574 Dist. restrs. and SS energy: 21.047 (S_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: -600.420238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.420238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.508548 (E_RNA) where: Base-Base interactions energy: -438.439 where: short stacking energy: -166.481 Base-Backbone interact. energy: -0.000 local terms energy: -162.068767 where: bonds (distance) C4'-P energy: -22.008 bonds (distance) P-C4' energy: -31.291 flat angles C4'-P-C4' energy: -31.355 flat angles P-C4'-P energy: -28.016 tors. eta vs tors. theta energy: -49.399 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: 204 Temperature: 0.950000 Total energy: -586.747810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.747810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.956739 (E_RNA) where: Base-Base interactions energy: -431.827 where: short stacking energy: -164.351 Base-Backbone interact. energy: -0.282 local terms energy: -154.847806 where: bonds (distance) C4'-P energy: -24.173 bonds (distance) P-C4' energy: -24.915 flat angles C4'-P-C4' energy: -32.063 flat angles P-C4'-P energy: -23.543 tors. eta vs tors. theta energy: -50.154 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: 7 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -579.095004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.095004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.769088 (E_RNA) where: Base-Base interactions energy: -410.347 where: short stacking energy: -155.415 Base-Backbone interact. energy: -0.001 local terms energy: -169.421174 where: bonds (distance) C4'-P energy: -26.662 bonds (distance) P-C4' energy: -30.563 flat angles C4'-P-C4' energy: -32.396 flat angles P-C4'-P energy: -29.933 tors. eta vs tors. theta energy: -49.866 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -574.209159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.209159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.364540 (E_RNA) where: Base-Base interactions energy: -415.243 where: short stacking energy: -160.555 Base-Backbone interact. energy: 0.746 local terms energy: -159.867847 where: bonds (distance) C4'-P energy: -32.627 bonds (distance) P-C4' energy: -30.178 flat angles C4'-P-C4' energy: -29.743 flat angles P-C4'-P energy: -19.628 tors. eta vs tors. theta energy: -47.692 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -576.818190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.818190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.135487 (E_RNA) where: Base-Base interactions energy: -421.714 where: short stacking energy: -160.403 Base-Backbone interact. energy: -0.003 local terms energy: -155.418903 where: bonds (distance) C4'-P energy: -24.257 bonds (distance) P-C4' energy: -23.139 flat angles C4'-P-C4' energy: -32.504 flat angles P-C4'-P energy: -26.183 tors. eta vs tors. theta energy: -49.336 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: 6, replica: 5 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -562.576825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.576825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.765795 (E_RNA) where: Base-Base interactions energy: -414.991 where: short stacking energy: -159.626 Base-Backbone interact. energy: -0.003 local terms energy: -147.772137 where: bonds (distance) C4'-P energy: -21.710 bonds (distance) P-C4' energy: -26.289 flat angles C4'-P-C4' energy: -31.172 flat angles P-C4'-P energy: -21.162 tors. eta vs tors. theta energy: -47.439 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -553.396614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.396614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.744151 (E_RNA) where: Base-Base interactions energy: -405.235 where: short stacking energy: -154.467 Base-Backbone interact. energy: -0.007 local terms energy: -148.502251 where: bonds (distance) C4'-P energy: -26.825 bonds (distance) P-C4' energy: -18.330 flat angles C4'-P-C4' energy: -32.142 flat angles P-C4'-P energy: -22.574 tors. eta vs tors. theta energy: -48.631 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -559.787020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.787020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.711361 (E_RNA) where: Base-Base interactions energy: -410.172 where: short stacking energy: -160.631 Base-Backbone interact. energy: -0.005 local terms energy: -150.534848 where: bonds (distance) C4'-P energy: -22.757 bonds (distance) P-C4' energy: -26.214 flat angles C4'-P-C4' energy: -32.206 flat angles P-C4'-P energy: -18.645 tors. eta vs tors. theta energy: -50.713 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -523.587097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.587097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.944107 (E_RNA) where: Base-Base interactions energy: -388.523 where: short stacking energy: -151.387 Base-Backbone interact. energy: -0.005 local terms energy: -135.415404 where: bonds (distance) C4'-P energy: -15.720 bonds (distance) P-C4' energy: -25.955 flat angles C4'-P-C4' energy: -27.680 flat angles P-C4'-P energy: -20.180 tors. eta vs tors. theta energy: -45.881 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: 3 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -459.897868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.897868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.783579 (E_RNA) where: Base-Base interactions energy: -349.483 where: short stacking energy: -137.051 Base-Backbone interact. energy: -1.341 local terms energy: -130.960110 where: bonds (distance) C4'-P energy: -20.142 bonds (distance) P-C4' energy: -22.150 flat angles C4'-P-C4' energy: -28.497 flat angles P-C4'-P energy: -16.637 tors. eta vs tors. theta energy: -43.535 Dist. restrs. and SS energy: 21.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -597.408135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.408135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.545063 (E_RNA) where: Base-Base interactions energy: -439.182 where: short stacking energy: -168.165 Base-Backbone interact. energy: -0.001 local terms energy: -158.362772 where: bonds (distance) C4'-P energy: -24.111 bonds (distance) P-C4' energy: -30.346 flat angles C4'-P-C4' energy: -30.546 flat angles P-C4'-P energy: -22.499 tors. eta vs tors. theta energy: -50.861 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -586.184384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.184384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.530616 (E_RNA) where: Base-Base interactions energy: -431.774 where: short stacking energy: -165.241 Base-Backbone interact. energy: -0.001 local terms energy: -154.755932 where: bonds (distance) C4'-P energy: -32.170 bonds (distance) P-C4' energy: -15.882 flat angles C4'-P-C4' energy: -32.789 flat angles P-C4'-P energy: -25.990 tors. eta vs tors. theta energy: -47.925 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -571.484432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.484432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.575713 (E_RNA) where: Base-Base interactions energy: -419.753 where: short stacking energy: -155.679 Base-Backbone interact. energy: -0.575 local terms energy: -151.247038 where: bonds (distance) C4'-P energy: -19.363 bonds (distance) P-C4' energy: -26.247 flat angles C4'-P-C4' energy: -33.019 flat angles P-C4'-P energy: -23.025 tors. eta vs tors. theta energy: -49.594 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: 205 Temperature: 1.050000 Total energy: -579.411271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.411271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.676320 (E_RNA) where: Base-Base interactions energy: -422.767 where: short stacking energy: -154.695 Base-Backbone interact. energy: -0.002 local terms energy: -156.978073 where: bonds (distance) C4'-P energy: -27.805 bonds (distance) P-C4' energy: -28.806 flat angles C4'-P-C4' energy: -29.930 flat angles P-C4'-P energy: -22.795 tors. eta vs tors. theta energy: -47.643 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -555.259726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.259726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.399456 (E_RNA) where: Base-Base interactions energy: -401.153 where: short stacking energy: -147.496 Base-Backbone interact. energy: 0.945 local terms energy: -155.191177 where: bonds (distance) C4'-P energy: -23.499 bonds (distance) P-C4' energy: -33.173 flat angles C4'-P-C4' energy: -30.151 flat angles P-C4'-P energy: -21.259 tors. eta vs tors. theta energy: -47.110 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -564.895649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.895649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.281550 (E_RNA) where: Base-Base interactions energy: -417.618 where: short stacking energy: -164.114 Base-Backbone interact. energy: -0.001 local terms energy: -147.662405 where: bonds (distance) C4'-P energy: -20.636 bonds (distance) P-C4' energy: -27.076 flat angles C4'-P-C4' energy: -26.976 flat angles P-C4'-P energy: -22.654 tors. eta vs tors. theta energy: -50.321 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -549.157707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.157707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.596128 (E_RNA) where: Base-Base interactions energy: -409.708 where: short stacking energy: -153.784 Base-Backbone interact. energy: -0.021 local terms energy: -139.867453 where: bonds (distance) C4'-P energy: -25.637 bonds (distance) P-C4' energy: -24.224 flat angles C4'-P-C4' energy: -28.461 flat angles P-C4'-P energy: -18.688 tors. eta vs tors. theta energy: -42.858 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: 1 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -560.414174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.414174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.723131 (E_RNA) where: Base-Base interactions energy: -416.429 where: short stacking energy: -159.849 Base-Backbone interact. energy: -0.007 local terms energy: -144.287335 where: bonds (distance) C4'-P energy: -15.163 bonds (distance) P-C4' energy: -29.159 flat angles C4'-P-C4' energy: -29.698 flat angles P-C4'-P energy: -18.727 tors. eta vs tors. theta energy: -51.541 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -541.082302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.082302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.663138 (E_RNA) where: Base-Base interactions energy: -395.627 where: short stacking energy: -150.568 Base-Backbone interact. energy: -0.198 local terms energy: -145.837360 where: bonds (distance) C4'-P energy: -22.190 bonds (distance) P-C4' energy: -30.596 flat angles C4'-P-C4' energy: -27.193 flat angles P-C4'-P energy: -15.998 tors. eta vs tors. theta energy: -49.860 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: 3 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -449.699339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.699339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.730139 (E_RNA) where: Base-Base interactions energy: -339.501 where: short stacking energy: -126.500 Base-Backbone interact. energy: -0.001 local terms energy: -132.228284 where: bonds (distance) C4'-P energy: -17.303 bonds (distance) P-C4' energy: -25.176 flat angles C4'-P-C4' energy: -30.270 flat angles P-C4'-P energy: -19.421 tors. eta vs tors. theta energy: -40.059 Dist. restrs. and SS energy: 22.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -599.601089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.601089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.707359 (E_RNA) where: Base-Base interactions energy: -428.251 where: short stacking energy: -166.282 Base-Backbone interact. energy: -0.002 local terms energy: -171.454824 where: bonds (distance) C4'-P energy: -33.819 bonds (distance) P-C4' energy: -34.745 flat angles C4'-P-C4' energy: -29.769 flat angles P-C4'-P energy: -24.042 tors. eta vs tors. theta energy: -49.080 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: 9 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -587.642834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.642834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.830563 (E_RNA) where: Base-Base interactions energy: -426.857 where: short stacking energy: -162.578 Base-Backbone interact. energy: -0.001 local terms energy: -160.972334 where: bonds (distance) C4'-P energy: -26.387 bonds (distance) P-C4' energy: -30.060 flat angles C4'-P-C4' energy: -31.056 flat angles P-C4'-P energy: -23.937 tors. eta vs tors. theta energy: -49.531 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -571.961337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.961337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.134463 (E_RNA) where: Base-Base interactions energy: -417.269 where: short stacking energy: -158.842 Base-Backbone interact. energy: -0.002 local terms energy: -155.199305 where: bonds (distance) C4'-P energy: -28.456 bonds (distance) P-C4' energy: -25.833 flat angles C4'-P-C4' energy: -26.497 flat angles P-C4'-P energy: -25.300 tors. eta vs tors. theta energy: -49.113 Dist. restrs. and SS energy: 0.173 (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: 206 Temperature: 1.050000 Total energy: -583.204948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.204948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.666795 (E_RNA) where: Base-Base interactions energy: -422.204 where: short stacking energy: -161.076 Base-Backbone interact. energy: -0.123 local terms energy: -161.338981 where: bonds (distance) C4'-P energy: -25.401 bonds (distance) P-C4' energy: -30.243 flat angles C4'-P-C4' energy: -33.733 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: -49.102 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -566.952161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.952161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.172485 (E_RNA) where: Base-Base interactions energy: -418.169 where: short stacking energy: -159.233 Base-Backbone interact. energy: -0.001 local terms energy: -149.002381 where: bonds (distance) C4'-P energy: -20.032 bonds (distance) P-C4' energy: -26.870 flat angles C4'-P-C4' energy: -31.067 flat angles P-C4'-P energy: -23.748 tors. eta vs tors. theta energy: -47.287 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -549.485560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.485560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.814441 (E_RNA) where: Base-Base interactions energy: -407.234 where: short stacking energy: -157.237 Base-Backbone interact. energy: 0.801 local terms energy: -143.381047 where: bonds (distance) C4'-P energy: -18.933 bonds (distance) P-C4' energy: -25.037 flat angles C4'-P-C4' energy: -29.003 flat angles P-C4'-P energy: -22.606 tors. eta vs tors. theta energy: -47.802 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: 1 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -572.057334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.057334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.153930 (E_RNA) where: Base-Base interactions energy: -418.785 where: short stacking energy: -159.625 Base-Backbone interact. energy: -0.023 local terms energy: -153.345141 where: bonds (distance) C4'-P energy: -27.258 bonds (distance) P-C4' energy: -27.785 flat angles C4'-P-C4' energy: -27.557 flat angles P-C4'-P energy: -21.103 tors. eta vs tors. theta energy: -49.641 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: 8, replica: 2 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -546.512420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.512420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.943604 (E_RNA) where: Base-Base interactions energy: -405.669 where: short stacking energy: -152.056 Base-Backbone interact. energy: -0.026 local terms energy: -141.249009 where: bonds (distance) C4'-P energy: -23.153 bonds (distance) P-C4' energy: -20.217 flat angles C4'-P-C4' energy: -31.926 flat angles P-C4'-P energy: -17.308 tors. eta vs tors. theta energy: -48.645 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: 9, replica: 6 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -531.570796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.570796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.314970 (E_RNA) where: Base-Base interactions energy: -396.534 where: short stacking energy: -153.952 Base-Backbone interact. energy: -0.009 local terms energy: -135.771887 where: bonds (distance) C4'-P energy: -25.327 bonds (distance) P-C4' energy: -16.877 flat angles C4'-P-C4' energy: -25.303 flat angles P-C4'-P energy: -19.580 tors. eta vs tors. theta energy: -48.683 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -447.982354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.982354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.269946 (E_RNA) where: Base-Base interactions energy: -335.426 where: short stacking energy: -132.161 Base-Backbone interact. energy: -0.665 local terms energy: -129.179289 where: bonds (distance) C4'-P energy: -24.618 bonds (distance) P-C4' energy: -26.562 flat angles C4'-P-C4' energy: -26.203 flat angles P-C4'-P energy: -8.521 tors. eta vs tors. theta energy: -43.276 Dist. restrs. and SS energy: 17.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -602.048055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.048055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.170539 (E_RNA) where: Base-Base interactions energy: -436.135 where: short stacking energy: -167.784 Base-Backbone interact. energy: -0.000 local terms energy: -166.035364 where: bonds (distance) C4'-P energy: -29.455 bonds (distance) P-C4' energy: -24.739 flat angles C4'-P-C4' energy: -32.302 flat angles P-C4'-P energy: -26.584 tors. eta vs tors. theta energy: -52.956 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -583.512050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.512050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.832120 (E_RNA) where: Base-Base interactions energy: -430.023 where: short stacking energy: -164.887 Base-Backbone interact. energy: -0.002 local terms energy: -153.949819 where: bonds (distance) C4'-P energy: -21.749 bonds (distance) P-C4' energy: -25.926 flat angles C4'-P-C4' energy: -32.138 flat angles P-C4'-P energy: -25.639 tors. eta vs tors. theta energy: -48.497 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -582.368021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.368021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.466759 (E_RNA) where: Base-Base interactions energy: -420.652 where: short stacking energy: -160.587 Base-Backbone interact. energy: -0.001 local terms energy: -161.814164 where: bonds (distance) C4'-P energy: -24.583 bonds (distance) P-C4' energy: -29.305 flat angles C4'-P-C4' energy: -32.627 flat angles P-C4'-P energy: -25.496 tors. eta vs tors. theta energy: -49.802 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -573.252482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.252482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.400331 (E_RNA) where: Base-Base interactions energy: -412.842 where: short stacking energy: -155.836 Base-Backbone interact. energy: -0.000 local terms energy: -160.558648 where: bonds (distance) C4'-P energy: -26.699 bonds (distance) P-C4' energy: -25.807 flat angles C4'-P-C4' energy: -34.177 flat angles P-C4'-P energy: -24.679 tors. eta vs tors. theta energy: -49.197 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: 5, replica: 4 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -571.715747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.715747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.994279 (E_RNA) where: Base-Base interactions energy: -416.131 where: short stacking energy: -158.359 Base-Backbone interact. energy: -0.001 local terms energy: -155.862268 where: bonds (distance) C4'-P energy: -22.062 bonds (distance) P-C4' energy: -29.266 flat angles C4'-P-C4' energy: -30.523 flat angles P-C4'-P energy: -23.609 tors. eta vs tors. theta energy: -50.402 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -569.382444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.382444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.540182 (E_RNA) where: Base-Base interactions energy: -413.651 where: short stacking energy: -156.001 Base-Backbone interact. energy: -0.001 local terms energy: -155.888245 where: bonds (distance) C4'-P energy: -25.126 bonds (distance) P-C4' energy: -27.317 flat angles C4'-P-C4' energy: -27.945 flat angles P-C4'-P energy: -25.425 tors. eta vs tors. theta energy: -50.075 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -537.178617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.178617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.773555 (E_RNA) where: Base-Base interactions energy: -401.794 where: short stacking energy: -149.729 Base-Backbone interact. energy: -0.065 local terms energy: -135.914267 where: bonds (distance) C4'-P energy: -21.432 bonds (distance) P-C4' energy: -21.816 flat angles C4'-P-C4' energy: -27.580 flat angles P-C4'-P energy: -18.420 tors. eta vs tors. theta energy: -46.667 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -544.759333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.759333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.121680 (E_RNA) where: Base-Base interactions energy: -410.249 where: short stacking energy: -155.774 Base-Backbone interact. energy: -0.057 local terms energy: -134.815373 where: bonds (distance) C4'-P energy: -19.611 bonds (distance) P-C4' energy: -24.036 flat angles C4'-P-C4' energy: -23.665 flat angles P-C4'-P energy: -21.080 tors. eta vs tors. theta energy: -46.423 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: 2 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -544.903078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.903078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.479751 (E_RNA) where: Base-Base interactions energy: -396.223 where: short stacking energy: -151.619 Base-Backbone interact. energy: -0.004 local terms energy: -149.252997 where: bonds (distance) C4'-P energy: -23.131 bonds (distance) P-C4' energy: -25.412 flat angles C4'-P-C4' energy: -25.345 flat angles P-C4'-P energy: -24.393 tors. eta vs tors. theta energy: -50.972 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: 10, replica: 3 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -463.344512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.344512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.566742 (E_RNA) where: Base-Base interactions energy: -363.408 where: short stacking energy: -149.967 Base-Backbone interact. energy: -0.282 local terms energy: -120.876670 where: bonds (distance) C4'-P energy: -9.516 bonds (distance) P-C4' energy: -17.502 flat angles C4'-P-C4' energy: -31.252 flat angles P-C4'-P energy: -17.125 tors. eta vs tors. theta energy: -45.481 Dist. restrs. and SS energy: 21.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -596.353271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.353271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.643234 (E_RNA) where: Base-Base interactions energy: -434.322 where: short stacking energy: -169.828 Base-Backbone interact. energy: -0.000 local terms energy: -163.221311 where: bonds (distance) C4'-P energy: -24.389 bonds (distance) P-C4' energy: -25.963 flat angles C4'-P-C4' energy: -32.828 flat angles P-C4'-P energy: -28.728 tors. eta vs tors. theta energy: -51.314 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.901 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -578.536003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.536003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.581602 (E_RNA) where: Base-Base interactions energy: -427.076 where: short stacking energy: -165.319 Base-Backbone interact. energy: -0.002 local terms energy: -151.503423 where: bonds (distance) C4'-P energy: -26.490 bonds (distance) P-C4' energy: -25.850 flat angles C4'-P-C4' energy: -26.669 flat angles P-C4'-P energy: -23.177 tors. eta vs tors. theta energy: -49.318 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -581.376585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.376585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.654205 (E_RNA) where: Base-Base interactions energy: -418.378 where: short stacking energy: -158.638 Base-Backbone interact. energy: -0.001 local terms energy: -163.275254 where: bonds (distance) C4'-P energy: -23.342 bonds (distance) P-C4' energy: -32.397 flat angles C4'-P-C4' energy: -30.350 flat angles P-C4'-P energy: -26.629 tors. eta vs tors. theta energy: -50.557 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -575.424477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.424477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.684737 (E_RNA) where: Base-Base interactions energy: -425.050 where: short stacking energy: -167.943 Base-Backbone interact. energy: -0.001 local terms energy: -150.633687 where: bonds (distance) C4'-P energy: -27.744 bonds (distance) P-C4' energy: -21.852 flat angles C4'-P-C4' energy: -30.551 flat angles P-C4'-P energy: -20.351 tors. eta vs tors. theta energy: -50.135 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -571.561533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.561533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.840564 (E_RNA) where: Base-Base interactions energy: -400.162 where: short stacking energy: -155.368 Base-Backbone interact. energy: -0.002 local terms energy: -172.198178 where: bonds (distance) C4'-P energy: -32.815 bonds (distance) P-C4' energy: -30.502 flat angles C4'-P-C4' energy: -31.897 flat angles P-C4'-P energy: -26.357 tors. eta vs tors. theta energy: -50.628 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.522 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -563.471426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.471426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.872031 (E_RNA) where: Base-Base interactions energy: -412.053 where: short stacking energy: -152.109 Base-Backbone interact. energy: -0.066 local terms energy: -151.753164 where: bonds (distance) C4'-P energy: -26.173 bonds (distance) P-C4' energy: -24.655 flat angles C4'-P-C4' energy: -30.914 flat angles P-C4'-P energy: -20.406 tors. eta vs tors. theta energy: -49.605 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -549.757600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.757600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.170089 (E_RNA) where: Base-Base interactions energy: -402.341 where: short stacking energy: -154.667 Base-Backbone interact. energy: -0.000 local terms energy: -147.925516 where: bonds (distance) C4'-P energy: -21.082 bonds (distance) P-C4' energy: -25.202 flat angles C4'-P-C4' energy: -28.423 flat angles P-C4'-P energy: -26.689 tors. eta vs tors. theta energy: -46.530 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -532.491833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.491833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.371944 (E_RNA) where: Base-Base interactions energy: -396.898 where: short stacking energy: -153.317 Base-Backbone interact. energy: 0.263 local terms energy: -136.736176 where: bonds (distance) C4'-P energy: -19.240 bonds (distance) P-C4' energy: -17.767 flat angles C4'-P-C4' energy: -29.618 flat angles P-C4'-P energy: -22.216 tors. eta vs tors. theta energy: -47.895 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: 9, replica: 2 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -526.283911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.283911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.808825 (E_RNA) where: Base-Base interactions energy: -385.041 where: short stacking energy: -147.154 Base-Backbone interact. energy: -0.076 local terms energy: -141.691848 where: bonds (distance) C4'-P energy: -28.955 bonds (distance) P-C4' energy: -23.604 flat angles C4'-P-C4' energy: -25.170 flat angles P-C4'-P energy: -19.392 tors. eta vs tors. theta energy: -44.571 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -440.677272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.677272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.762732 (E_RNA) where: Base-Base interactions energy: -344.345 where: short stacking energy: -133.494 Base-Backbone interact. energy: -0.010 local terms energy: -113.408346 where: bonds (distance) C4'-P energy: -20.668 bonds (distance) P-C4' energy: -12.055 flat angles C4'-P-C4' energy: -22.698 flat angles P-C4'-P energy: -16.421 tors. eta vs tors. theta energy: -41.566 Dist. restrs. and SS energy: 17.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -604.020377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.020377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.105001 (E_RNA) where: Base-Base interactions energy: -439.195 where: short stacking energy: -168.958 Base-Backbone interact. energy: -0.001 local terms energy: -166.289024 where: bonds (distance) C4'-P energy: -29.237 bonds (distance) P-C4' energy: -28.099 flat angles C4'-P-C4' energy: -34.585 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: -50.235 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.380 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -580.809023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.809023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.109722 (E_RNA) where: Base-Base interactions energy: -421.512 where: short stacking energy: -160.907 Base-Backbone interact. energy: -0.002 local terms energy: -159.595440 where: bonds (distance) C4'-P energy: -28.578 bonds (distance) P-C4' energy: -27.015 flat angles C4'-P-C4' energy: -31.031 flat angles P-C4'-P energy: -25.297 tors. eta vs tors. theta energy: -47.674 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -578.033412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.033412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.118260 (E_RNA) where: Base-Base interactions energy: -414.665 where: short stacking energy: -157.107 Base-Backbone interact. energy: -0.002 local terms energy: -164.064338 where: bonds (distance) C4'-P energy: -24.558 bonds (distance) P-C4' energy: -27.535 flat angles C4'-P-C4' energy: -35.625 flat angles P-C4'-P energy: -24.520 tors. eta vs tors. theta energy: -51.826 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.613 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -570.908248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.908248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.464521 (E_RNA) where: Base-Base interactions energy: -419.330 where: short stacking energy: -161.957 Base-Backbone interact. energy: -0.042 local terms energy: -152.092702 where: bonds (distance) C4'-P energy: -27.236 bonds (distance) P-C4' energy: -31.720 flat angles C4'-P-C4' energy: -25.749 flat angles P-C4'-P energy: -24.065 tors. eta vs tors. theta energy: -43.322 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: 5, replica: 5 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -570.611258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.611258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.240126 (E_RNA) where: Base-Base interactions energy: -414.193 where: short stacking energy: -153.705 Base-Backbone interact. energy: -0.290 local terms energy: -156.756622 where: bonds (distance) C4'-P energy: -29.830 bonds (distance) P-C4' energy: -30.164 flat angles C4'-P-C4' energy: -26.018 flat angles P-C4'-P energy: -21.545 tors. eta vs tors. theta energy: -49.199 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: 6 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -564.310238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.310238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.484002 (E_RNA) where: Base-Base interactions energy: -412.475 where: short stacking energy: -153.786 Base-Backbone interact. energy: -0.001 local terms energy: -152.008172 where: bonds (distance) C4'-P energy: -22.932 bonds (distance) P-C4' energy: -22.833 flat angles C4'-P-C4' energy: -29.606 flat angles P-C4'-P energy: -26.461 tors. eta vs tors. theta energy: -50.175 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -551.725542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.725542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.438769 (E_RNA) where: Base-Base interactions energy: -397.549 where: short stacking energy: -147.515 Base-Backbone interact. energy: -0.031 local terms energy: -154.858812 where: bonds (distance) C4'-P energy: -28.523 bonds (distance) P-C4' energy: -29.431 flat angles C4'-P-C4' energy: -27.832 flat angles P-C4'-P energy: -22.709 tors. eta vs tors. theta energy: -46.363 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -551.769702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.769702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.027299 (E_RNA) where: Base-Base interactions energy: -395.123 where: short stacking energy: -148.713 Base-Backbone interact. energy: -0.010 local terms energy: -156.894660 where: bonds (distance) C4'-P energy: -26.256 bonds (distance) P-C4' energy: -27.543 flat angles C4'-P-C4' energy: -30.451 flat angles P-C4'-P energy: -23.956 tors. eta vs tors. theta energy: -48.688 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -551.907863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.907863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.534203 (E_RNA) where: Base-Base interactions energy: -411.446 where: short stacking energy: -159.114 Base-Backbone interact. energy: -0.045 local terms energy: -141.043024 where: bonds (distance) C4'-P energy: -22.671 bonds (distance) P-C4' energy: -21.446 flat angles C4'-P-C4' energy: -28.940 flat angles P-C4'-P energy: -19.183 tors. eta vs tors. theta energy: -48.804 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: 3 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -414.287720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.287720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.999912 (E_RNA) where: Base-Base interactions energy: -311.548 where: short stacking energy: -119.146 Base-Backbone interact. energy: -0.092 local terms energy: -125.359840 where: bonds (distance) C4'-P energy: -21.664 bonds (distance) P-C4' energy: -24.445 flat angles C4'-P-C4' energy: -26.261 flat angles P-C4'-P energy: -13.056 tors. eta vs tors. theta energy: -39.933 Dist. restrs. and SS energy: 22.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -595.759619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.759619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.921009 (E_RNA) where: Base-Base interactions energy: -427.923 where: short stacking energy: -167.625 Base-Backbone interact. energy: -0.002 local terms energy: -167.996772 where: bonds (distance) C4'-P energy: -28.004 bonds (distance) P-C4' energy: -26.651 flat angles C4'-P-C4' energy: -36.119 flat angles P-C4'-P energy: -27.999 tors. eta vs tors. theta energy: -49.224 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: 10 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -585.351413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.351413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.555281 (E_RNA) where: Base-Base interactions energy: -427.445 where: short stacking energy: -162.949 Base-Backbone interact. energy: -0.001 local terms energy: -158.109826 where: bonds (distance) C4'-P energy: -18.209 bonds (distance) P-C4' energy: -30.026 flat angles C4'-P-C4' energy: -34.965 flat angles P-C4'-P energy: -24.623 tors. eta vs tors. theta energy: -50.287 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -592.934531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.934531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.440656 (E_RNA) where: Base-Base interactions energy: -426.341 where: short stacking energy: -166.989 Base-Backbone interact. energy: -0.123 local terms energy: -166.976305 where: bonds (distance) C4'-P energy: -22.430 bonds (distance) P-C4' energy: -30.952 flat angles C4'-P-C4' energy: -34.878 flat angles P-C4'-P energy: -27.400 tors. eta vs tors. theta energy: -51.316 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -570.889786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.889786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.931651 (E_RNA) where: Base-Base interactions energy: -429.159 where: short stacking energy: -162.520 Base-Backbone interact. energy: -0.002 local terms energy: -141.770917 where: bonds (distance) C4'-P energy: -21.863 bonds (distance) P-C4' energy: -20.942 flat angles C4'-P-C4' energy: -29.754 flat angles P-C4'-P energy: -20.508 tors. eta vs tors. theta energy: -48.705 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -567.501624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.501624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.785547 (E_RNA) where: Base-Base interactions energy: -419.372 where: short stacking energy: -159.609 Base-Backbone interact. energy: -0.001 local terms energy: -148.412593 where: bonds (distance) C4'-P energy: -25.445 bonds (distance) P-C4' energy: -21.859 flat angles C4'-P-C4' energy: -29.460 flat angles P-C4'-P energy: -22.787 tors. eta vs tors. theta energy: -48.862 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: 5 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -556.128962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.128962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.514217 (E_RNA) where: Base-Base interactions energy: -415.522 where: short stacking energy: -157.494 Base-Backbone interact. energy: -0.125 local terms energy: -140.867289 where: bonds (distance) C4'-P energy: -20.785 bonds (distance) P-C4' energy: -23.448 flat angles C4'-P-C4' energy: -27.752 flat angles P-C4'-P energy: -23.209 tors. eta vs tors. theta energy: -45.673 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: 2 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -546.303703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.303703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.626503 (E_RNA) where: Base-Base interactions energy: -400.824 where: short stacking energy: -149.469 Base-Backbone interact. energy: -0.004 local terms energy: -145.799115 where: bonds (distance) C4'-P energy: -15.424 bonds (distance) P-C4' energy: -28.166 flat angles C4'-P-C4' energy: -32.745 flat angles P-C4'-P energy: -21.757 tors. eta vs tors. theta energy: -47.707 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -547.904067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.904067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.049409 (E_RNA) where: Base-Base interactions energy: -394.551 where: short stacking energy: -151.261 Base-Backbone interact. energy: -0.002 local terms energy: -153.496930 where: bonds (distance) C4'-P energy: -27.464 bonds (distance) P-C4' energy: -24.234 flat angles C4'-P-C4' energy: -30.059 flat angles P-C4'-P energy: -24.495 tors. eta vs tors. theta energy: -47.245 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: 8 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -540.555285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.555285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.312260 (E_RNA) where: Base-Base interactions energy: -397.033 where: short stacking energy: -151.852 Base-Backbone interact. energy: -0.005 local terms energy: -144.417514 where: bonds (distance) C4'-P energy: -26.156 bonds (distance) P-C4' energy: -22.968 flat angles C4'-P-C4' energy: -27.861 flat angles P-C4'-P energy: -20.413 tors. eta vs tors. theta energy: -47.020 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -440.984848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.984848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.090106 (E_RNA) where: Base-Base interactions energy: -342.999 where: short stacking energy: -135.729 Base-Backbone interact. energy: -0.192 local terms energy: -117.898528 where: bonds (distance) C4'-P energy: -12.184 bonds (distance) P-C4' energy: -21.902 flat angles C4'-P-C4' energy: -24.509 flat angles P-C4'-P energy: -20.945 tors. eta vs tors. theta energy: -38.357 Dist. restrs. and SS energy: 20.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -589.096116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.096116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.201833 (E_RNA) where: Base-Base interactions energy: -426.376 where: short stacking energy: -164.679 Base-Backbone interact. energy: -0.001 local terms energy: -162.824798 where: bonds (distance) C4'-P energy: -23.071 bonds (distance) P-C4' energy: -29.790 flat angles C4'-P-C4' energy: -33.236 flat angles P-C4'-P energy: -28.001 tors. eta vs tors. theta energy: -48.726 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: 10 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -585.053605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.053605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.297220 (E_RNA) where: Base-Base interactions energy: -424.648 where: short stacking energy: -166.831 Base-Backbone interact. energy: -0.016 local terms energy: -160.633611 where: bonds (distance) C4'-P energy: -31.683 bonds (distance) P-C4' energy: -27.951 flat angles C4'-P-C4' energy: -28.905 flat angles P-C4'-P energy: -23.978 tors. eta vs tors. theta energy: -48.118 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -570.731652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.731652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.031523 (E_RNA) where: Base-Base interactions energy: -415.643 where: short stacking energy: -159.381 Base-Backbone interact. energy: -0.002 local terms energy: -156.734886 where: bonds (distance) C4'-P energy: -31.770 bonds (distance) P-C4' energy: -24.015 flat angles C4'-P-C4' energy: -28.053 flat angles P-C4'-P energy: -23.523 tors. eta vs tors. theta energy: -49.374 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.348 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -574.509682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.509682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.675642 (E_RNA) where: Base-Base interactions energy: -418.513 where: short stacking energy: -164.956 Base-Backbone interact. energy: -0.000 local terms energy: -156.162086 where: bonds (distance) C4'-P energy: -26.579 bonds (distance) P-C4' energy: -22.762 flat angles C4'-P-C4' energy: -33.052 flat angles P-C4'-P energy: -23.871 tors. eta vs tors. theta energy: -49.898 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: 7 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -564.622460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.622460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.919119 (E_RNA) where: Base-Base interactions energy: -419.838 where: short stacking energy: -163.464 Base-Backbone interact. energy: -0.003 local terms energy: -146.186811 where: bonds (distance) C4'-P energy: -21.235 bonds (distance) P-C4' energy: -29.002 flat angles C4'-P-C4' energy: -31.099 flat angles P-C4'-P energy: -14.861 tors. eta vs tors. theta energy: -49.989 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.109 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -559.443517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.443517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.844894 (E_RNA) where: Base-Base interactions energy: -412.542 where: short stacking energy: -158.691 Base-Backbone interact. energy: 0.385 local terms energy: -147.687414 where: bonds (distance) C4'-P energy: -23.549 bonds (distance) P-C4' energy: -27.672 flat angles C4'-P-C4' energy: -26.991 flat angles P-C4'-P energy: -21.597 tors. eta vs tors. theta energy: -47.878 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -541.438997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.438997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.758549 (E_RNA) where: Base-Base interactions energy: -393.272 where: short stacking energy: -155.762 Base-Backbone interact. energy: -0.142 local terms energy: -149.344507 where: bonds (distance) C4'-P energy: -25.420 bonds (distance) P-C4' energy: -27.084 flat angles C4'-P-C4' energy: -30.437 flat angles P-C4'-P energy: -20.781 tors. eta vs tors. theta energy: -45.623 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: 211 Temperature: 1.250000 Total energy: -564.969678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.969678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.493423 (E_RNA) where: Base-Base interactions energy: -415.098 where: short stacking energy: -157.684 Base-Backbone interact. energy: -0.087 local terms energy: -150.308435 where: bonds (distance) C4'-P energy: -22.298 bonds (distance) P-C4' energy: -25.727 flat angles C4'-P-C4' energy: -32.685 flat angles P-C4'-P energy: -21.205 tors. eta vs tors. theta energy: -48.394 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -538.652815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.652815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.262113 (E_RNA) where: Base-Base interactions energy: -400.083 where: short stacking energy: -153.908 Base-Backbone interact. energy: -0.002 local terms energy: -139.177398 where: bonds (distance) C4'-P energy: -23.963 bonds (distance) P-C4' energy: -20.838 flat angles C4'-P-C4' energy: -27.699 flat angles P-C4'-P energy: -19.080 tors. eta vs tors. theta energy: -47.598 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: 3 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -499.013030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.013030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.646093 (E_RNA) where: Base-Base interactions energy: -374.365 where: short stacking energy: -141.166 Base-Backbone interact. energy: 2.724 local terms energy: -144.005511 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -27.012 flat angles C4'-P-C4' energy: -31.237 flat angles P-C4'-P energy: -12.717 tors. eta vs tors. theta energy: -47.976 Dist. restrs. and SS energy: 16.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -593.240845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.240845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.362459 (E_RNA) where: Base-Base interactions energy: -436.334 where: short stacking energy: -170.079 Base-Backbone interact. energy: -0.198 local terms energy: -157.154277 where: bonds (distance) C4'-P energy: -25.398 bonds (distance) P-C4' energy: -30.193 flat angles C4'-P-C4' energy: -30.041 flat angles P-C4'-P energy: -24.104 tors. eta vs tors. theta energy: -47.417 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.324 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -599.046564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.046564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.105830 (E_RNA) where: Base-Base interactions energy: -432.286 where: short stacking energy: -163.284 Base-Backbone interact. energy: -0.000 local terms energy: -166.820027 where: bonds (distance) C4'-P energy: -27.690 bonds (distance) P-C4' energy: -30.527 flat angles C4'-P-C4' energy: -32.663 flat angles P-C4'-P energy: -27.280 tors. eta vs tors. theta energy: -48.659 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -583.179867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.179867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.511061 (E_RNA) where: Base-Base interactions energy: -421.777 where: short stacking energy: -162.875 Base-Backbone interact. energy: -0.213 local terms energy: -161.520831 where: bonds (distance) C4'-P energy: -24.865 bonds (distance) P-C4' energy: -28.302 flat angles C4'-P-C4' energy: -33.205 flat angles P-C4'-P energy: -24.096 tors. eta vs tors. theta energy: -51.052 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: 4 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -574.520605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.520605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.924964 (E_RNA) where: Base-Base interactions energy: -416.105 where: short stacking energy: -158.502 Base-Backbone interact. energy: -0.006 local terms energy: -159.958770 where: bonds (distance) C4'-P energy: -29.116 bonds (distance) P-C4' energy: -27.483 flat angles C4'-P-C4' energy: -31.686 flat angles P-C4'-P energy: -22.760 tors. eta vs tors. theta energy: -48.914 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.145 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -572.280753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.280753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.487191 (E_RNA) where: Base-Base interactions energy: -410.816 where: short stacking energy: -157.891 Base-Backbone interact. energy: -0.010 local terms energy: -162.213764 where: bonds (distance) C4'-P energy: -29.434 bonds (distance) P-C4' energy: -27.839 flat angles C4'-P-C4' energy: -32.026 flat angles P-C4'-P energy: -25.408 tors. eta vs tors. theta energy: -47.507 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.553 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -566.253651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.253651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.365823 (E_RNA) where: Base-Base interactions energy: -414.528 where: short stacking energy: -152.678 Base-Backbone interact. energy: -0.004 local terms energy: -152.429585 where: bonds (distance) C4'-P energy: -28.184 bonds (distance) P-C4' energy: -23.219 flat angles C4'-P-C4' energy: -26.587 flat angles P-C4'-P energy: -24.152 tors. eta vs tors. theta energy: -50.287 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.596 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -563.417029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.417029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.127388 (E_RNA) where: Base-Base interactions energy: -399.180 where: short stacking energy: -152.825 Base-Backbone interact. energy: -0.000 local terms energy: -164.947212 where: bonds (distance) C4'-P energy: -23.604 bonds (distance) P-C4' energy: -30.073 flat angles C4'-P-C4' energy: -34.974 flat angles P-C4'-P energy: -25.426 tors. eta vs tors. theta energy: -50.871 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -552.615291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.615291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.986699 (E_RNA) where: Base-Base interactions energy: -408.163 where: short stacking energy: -155.769 Base-Backbone interact. energy: -0.002 local terms energy: -144.821506 where: bonds (distance) C4'-P energy: -25.724 bonds (distance) P-C4' energy: -21.676 flat angles C4'-P-C4' energy: -24.785 flat angles P-C4'-P energy: -23.339 tors. eta vs tors. theta energy: -49.298 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: 8 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -533.565969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.565969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.018492 (E_RNA) where: Base-Base interactions energy: -392.352 where: short stacking energy: -142.087 Base-Backbone interact. energy: -0.075 local terms energy: -141.591793 where: bonds (distance) C4'-P energy: -25.180 bonds (distance) P-C4' energy: -20.349 flat angles C4'-P-C4' energy: -26.545 flat angles P-C4'-P energy: -24.192 tors. eta vs tors. theta energy: -45.325 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -486.436228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.436228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.125580 (E_RNA) where: Base-Base interactions energy: -375.077 where: short stacking energy: -140.277 Base-Backbone interact. energy: -0.051 local terms energy: -125.997803 where: bonds (distance) C4'-P energy: -19.249 bonds (distance) P-C4' energy: -21.762 flat angles C4'-P-C4' energy: -26.922 flat angles P-C4'-P energy: -12.499 tors. eta vs tors. theta energy: -45.566 Dist. restrs. and SS energy: 14.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -590.224251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.224251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.411467 (E_RNA) where: Base-Base interactions energy: -434.382 where: short stacking energy: -166.192 Base-Backbone interact. energy: -0.000 local terms energy: -156.258621 where: bonds (distance) C4'-P energy: -25.304 bonds (distance) P-C4' energy: -22.583 flat angles C4'-P-C4' energy: -33.969 flat angles P-C4'-P energy: -25.083 tors. eta vs tors. theta energy: -49.321 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -590.760146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.760146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.956422 (E_RNA) where: Base-Base interactions energy: -426.580 where: short stacking energy: -165.855 Base-Backbone interact. energy: -0.002 local terms energy: -164.373996 where: bonds (distance) C4'-P energy: -29.409 bonds (distance) P-C4' energy: -33.218 flat angles C4'-P-C4' energy: -30.399 flat angles P-C4'-P energy: -22.078 tors. eta vs tors. theta energy: -49.269 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -583.141881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.141881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.669028 (E_RNA) where: Base-Base interactions energy: -422.185 where: short stacking energy: -158.378 Base-Backbone interact. energy: -0.001 local terms energy: -161.483057 where: bonds (distance) C4'-P energy: -24.208 bonds (distance) P-C4' energy: -27.422 flat angles C4'-P-C4' energy: -31.773 flat angles P-C4'-P energy: -27.381 tors. eta vs tors. theta energy: -50.699 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: 4, replica: 4 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -575.781397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.781397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.547760 (E_RNA) where: Base-Base interactions energy: -422.954 where: short stacking energy: -161.613 Base-Backbone interact. energy: -0.002 local terms energy: -153.591066 where: bonds (distance) C4'-P energy: -24.079 bonds (distance) P-C4' energy: -24.935 flat angles C4'-P-C4' energy: -29.419 flat angles P-C4'-P energy: -25.136 tors. eta vs tors. theta energy: -50.022 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -564.489368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.489368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.667186 (E_RNA) where: Base-Base interactions energy: -421.742 where: short stacking energy: -157.274 Base-Backbone interact. energy: -0.006 local terms energy: -142.919288 where: bonds (distance) C4'-P energy: -15.877 bonds (distance) P-C4' energy: -17.306 flat angles C4'-P-C4' energy: -31.288 flat angles P-C4'-P energy: -26.689 tors. eta vs tors. theta energy: -51.759 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -566.738292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.738292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.966302 (E_RNA) where: Base-Base interactions energy: -425.004 where: short stacking energy: -161.818 Base-Backbone interact. energy: -0.000 local terms energy: -141.962317 where: bonds (distance) C4'-P energy: -29.984 bonds (distance) P-C4' energy: -15.604 flat angles C4'-P-C4' energy: -28.218 flat angles P-C4'-P energy: -21.687 tors. eta vs tors. theta energy: -46.471 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -561.584240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.584240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.895766 (E_RNA) where: Base-Base interactions energy: -408.850 where: short stacking energy: -159.268 Base-Backbone interact. energy: -0.005 local terms energy: -154.045942 where: bonds (distance) C4'-P energy: -24.232 bonds (distance) P-C4' energy: -29.026 flat angles C4'-P-C4' energy: -33.384 flat angles P-C4'-P energy: -17.475 tors. eta vs tors. theta energy: -49.929 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.005 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -551.836344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.836344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.141626 (E_RNA) where: Base-Base interactions energy: -408.614 where: short stacking energy: -157.465 Base-Backbone interact. energy: -0.010 local terms energy: -143.516962 where: bonds (distance) C4'-P energy: -21.512 bonds (distance) P-C4' energy: -22.408 flat angles C4'-P-C4' energy: -31.725 flat angles P-C4'-P energy: -20.942 tors. eta vs tors. theta energy: -46.931 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -545.505918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.505918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.187922 (E_RNA) where: Base-Base interactions energy: -401.658 where: short stacking energy: -157.722 Base-Backbone interact. energy: -0.001 local terms energy: -144.529017 where: bonds (distance) C4'-P energy: -25.551 bonds (distance) P-C4' energy: -25.841 flat angles C4'-P-C4' energy: -29.356 flat angles P-C4'-P energy: -16.423 tors. eta vs tors. theta energy: -47.359 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -477.736062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.736062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.730876 (E_RNA) where: Base-Base interactions energy: -367.165 where: short stacking energy: -140.496 Base-Backbone interact. energy: -0.226 local terms energy: -128.339926 where: bonds (distance) C4'-P energy: -24.202 bonds (distance) P-C4' energy: -20.464 flat angles C4'-P-C4' energy: -27.144 flat angles P-C4'-P energy: -16.161 tors. eta vs tors. theta energy: -40.368 Dist. restrs. and SS energy: 17.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -593.834054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.834054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.219065 (E_RNA) where: Base-Base interactions energy: -431.566 where: short stacking energy: -165.487 Base-Backbone interact. energy: -0.002 local terms energy: -164.444311 where: bonds (distance) C4'-P energy: -25.033 bonds (distance) P-C4' energy: -32.158 flat angles C4'-P-C4' energy: -32.072 flat angles P-C4'-P energy: -24.668 tors. eta vs tors. theta energy: -50.513 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.794 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -593.021218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.021218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.337600 (E_RNA) where: Base-Base interactions energy: -429.374 where: short stacking energy: -168.229 Base-Backbone interact. energy: -0.216 local terms energy: -163.747829 where: bonds (distance) C4'-P energy: -26.530 bonds (distance) P-C4' energy: -27.396 flat angles C4'-P-C4' energy: -31.820 flat angles P-C4'-P energy: -26.570 tors. eta vs tors. theta energy: -51.432 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -591.799295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.799295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.171931 (E_RNA) where: Base-Base interactions energy: -424.724 where: short stacking energy: -161.408 Base-Backbone interact. energy: -0.001 local terms energy: -167.447104 where: bonds (distance) C4'-P energy: -29.154 bonds (distance) P-C4' energy: -30.953 flat angles C4'-P-C4' energy: -33.712 flat angles P-C4'-P energy: -22.144 tors. eta vs tors. theta energy: -51.485 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: 4 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -572.042804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.042804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.198627 (E_RNA) where: Base-Base interactions energy: -416.063 where: short stacking energy: -161.632 Base-Backbone interact. energy: -0.126 local terms energy: -156.077711 where: bonds (distance) C4'-P energy: -24.753 bonds (distance) P-C4' energy: -27.783 flat angles C4'-P-C4' energy: -32.720 flat angles P-C4'-P energy: -21.901 tors. eta vs tors. theta energy: -48.921 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -576.664553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.664553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.093247 (E_RNA) where: Base-Base interactions energy: -423.448 where: short stacking energy: -163.362 Base-Backbone interact. energy: -0.041 local terms energy: -153.604299 where: bonds (distance) C4'-P energy: -24.376 bonds (distance) P-C4' energy: -25.791 flat angles C4'-P-C4' energy: -31.174 flat angles P-C4'-P energy: -23.834 tors. eta vs tors. theta energy: -48.429 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -566.757104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.757104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.064631 (E_RNA) where: Base-Base interactions energy: -416.845 where: short stacking energy: -156.349 Base-Backbone interact. energy: -0.001 local terms energy: -150.218394 where: bonds (distance) C4'-P energy: -24.947 bonds (distance) P-C4' energy: -24.508 flat angles C4'-P-C4' energy: -30.851 flat angles P-C4'-P energy: -21.057 tors. eta vs tors. theta energy: -48.856 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: 214 Temperature: 1.200000 Total energy: -552.514259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.514259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.701142 (E_RNA) where: Base-Base interactions energy: -405.622 where: short stacking energy: -157.824 Base-Backbone interact. energy: -0.010 local terms energy: -149.365496 where: bonds (distance) C4'-P energy: -20.365 bonds (distance) P-C4' energy: -30.431 flat angles C4'-P-C4' energy: -28.692 flat angles P-C4'-P energy: -20.893 tors. eta vs tors. theta energy: -48.983 Dist. restrs. and SS energy: 1.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.297 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -549.233818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.233818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.505107 (E_RNA) where: Base-Base interactions energy: -407.105 where: short stacking energy: -154.962 Base-Backbone interact. energy: 2.732 local terms energy: -146.586190 where: bonds (distance) C4'-P energy: -21.800 bonds (distance) P-C4' energy: -25.455 flat angles C4'-P-C4' energy: -27.060 flat angles P-C4'-P energy: -19.755 tors. eta vs tors. theta energy: -52.517 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.453 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -536.098971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.098971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.505456 (E_RNA) where: Base-Base interactions energy: -401.640 where: short stacking energy: -151.799 Base-Backbone interact. energy: -0.004 local terms energy: -135.065323 where: bonds (distance) C4'-P energy: -14.011 bonds (distance) P-C4' energy: -27.365 flat angles C4'-P-C4' energy: -27.966 flat angles P-C4'-P energy: -19.185 tors. eta vs tors. theta energy: -46.538 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -480.030907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.030907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.909139 (E_RNA) where: Base-Base interactions energy: -369.571 where: short stacking energy: -140.647 Base-Backbone interact. energy: -0.487 local terms energy: -128.850814 where: bonds (distance) C4'-P energy: -20.994 bonds (distance) P-C4' energy: -21.976 flat angles C4'-P-C4' energy: -21.751 flat angles P-C4'-P energy: -20.375 tors. eta vs tors. theta energy: -43.755 Dist. restrs. and SS energy: 18.878 (S_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: 215 Temperature: 0.900000 Total energy: -590.738094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.738094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.920168 (E_RNA) where: Base-Base interactions energy: -425.349 where: short stacking energy: -164.603 Base-Backbone interact. energy: -0.000 local terms energy: -165.610006 where: bonds (distance) C4'-P energy: -31.277 bonds (distance) P-C4' energy: -27.148 flat angles C4'-P-C4' energy: -32.699 flat angles P-C4'-P energy: -26.265 tors. eta vs tors. theta energy: -48.220 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -589.670397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.670397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.900236 (E_RNA) where: Base-Base interactions energy: -428.573 where: short stacking energy: -163.589 Base-Backbone interact. energy: -0.001 local terms energy: -161.326377 where: bonds (distance) C4'-P energy: -25.743 bonds (distance) P-C4' energy: -27.830 flat angles C4'-P-C4' energy: -33.153 flat angles P-C4'-P energy: -25.774 tors. eta vs tors. theta energy: -48.828 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -595.328619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.328619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.521643 (E_RNA) where: Base-Base interactions energy: -434.987 where: short stacking energy: -168.543 Base-Backbone interact. energy: -0.001 local terms energy: -160.533459 where: bonds (distance) C4'-P energy: -24.864 bonds (distance) P-C4' energy: -25.570 flat angles C4'-P-C4' energy: -30.598 flat angles P-C4'-P energy: -27.312 tors. eta vs tors. theta energy: -52.189 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -577.234603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.234603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.713324 (E_RNA) where: Base-Base interactions energy: -421.935 where: short stacking energy: -162.828 Base-Backbone interact. energy: -0.044 local terms energy: -155.734747 where: bonds (distance) C4'-P energy: -21.288 bonds (distance) P-C4' energy: -27.658 flat angles C4'-P-C4' energy: -32.053 flat angles P-C4'-P energy: -22.358 tors. eta vs tors. theta energy: -52.378 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -565.432889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.432889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.720234 (E_RNA) where: Base-Base interactions energy: -416.624 where: short stacking energy: -160.566 Base-Backbone interact. energy: -0.003 local terms energy: -149.108587 where: bonds (distance) C4'-P energy: -22.248 bonds (distance) P-C4' energy: -27.837 flat angles C4'-P-C4' energy: -24.756 flat angles P-C4'-P energy: -23.614 tors. eta vs tors. theta energy: -50.655 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -562.030135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.030135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.311798 (E_RNA) where: Base-Base interactions energy: -411.219 where: short stacking energy: -154.389 Base-Backbone interact. energy: -0.036 local terms energy: -151.056540 where: bonds (distance) C4'-P energy: -26.638 bonds (distance) P-C4' energy: -24.297 flat angles C4'-P-C4' energy: -31.035 flat angles P-C4'-P energy: -21.712 tors. eta vs tors. theta energy: -47.375 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: 2 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -560.210085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.210085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.261410 (E_RNA) where: Base-Base interactions energy: -406.661 where: short stacking energy: -156.711 Base-Backbone interact. energy: -0.006 local terms energy: -154.725082 where: bonds (distance) C4'-P energy: -23.951 bonds (distance) P-C4' energy: -33.862 flat angles C4'-P-C4' energy: -31.031 flat angles P-C4'-P energy: -16.951 tors. eta vs tors. theta energy: -48.929 Dist. restrs. and SS energy: 1.051 (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: 7 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -564.636495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.636495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.882438 (E_RNA) where: Base-Base interactions energy: -409.623 where: short stacking energy: -156.911 Base-Backbone interact. energy: -0.004 local terms energy: -156.012826 where: bonds (distance) C4'-P energy: -27.778 bonds (distance) P-C4' energy: -26.254 flat angles C4'-P-C4' energy: -29.962 flat angles P-C4'-P energy: -22.318 tors. eta vs tors. theta energy: -49.702 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.758 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -534.102369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.102369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.547948 (E_RNA) where: Base-Base interactions energy: -394.475 where: short stacking energy: -156.633 Base-Backbone interact. energy: -0.048 local terms energy: -141.778714 where: bonds (distance) C4'-P energy: -16.383 bonds (distance) P-C4' energy: -24.442 flat angles C4'-P-C4' energy: -27.370 flat angles P-C4'-P energy: -24.937 tors. eta vs tors. theta energy: -48.647 Dist. restrs. and SS energy: 1.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.753 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -482.085302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.085302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.111710 (E_RNA) where: Base-Base interactions energy: -362.850 where: short stacking energy: -136.305 Base-Backbone interact. energy: -0.028 local terms energy: -139.233427 where: bonds (distance) C4'-P energy: -19.884 bonds (distance) P-C4' energy: -24.328 flat angles C4'-P-C4' energy: -32.199 flat angles P-C4'-P energy: -16.312 tors. eta vs tors. theta energy: -46.511 Dist. restrs. and SS energy: 20.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -592.640317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.640317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.706492 (E_RNA) where: Base-Base interactions energy: -435.661 where: short stacking energy: -168.439 Base-Backbone interact. energy: -0.004 local terms energy: -157.057556 where: bonds (distance) C4'-P energy: -27.693 bonds (distance) P-C4' energy: -24.563 flat angles C4'-P-C4' energy: -31.888 flat angles P-C4'-P energy: -23.842 tors. eta vs tors. theta energy: -49.072 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -592.402205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.402205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.840298 (E_RNA) where: Base-Base interactions energy: -434.201 where: short stacking energy: -167.190 Base-Backbone interact. energy: -0.001 local terms energy: -158.637890 where: bonds (distance) C4'-P energy: -23.238 bonds (distance) P-C4' energy: -25.814 flat angles C4'-P-C4' energy: -31.901 flat angles P-C4'-P energy: -25.406 tors. eta vs tors. theta energy: -52.278 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -586.603883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.603883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.914569 (E_RNA) where: Base-Base interactions energy: -435.111 where: short stacking energy: -165.624 Base-Backbone interact. energy: -0.042 local terms energy: -151.761749 where: bonds (distance) C4'-P energy: -24.543 bonds (distance) P-C4' energy: -24.072 flat angles C4'-P-C4' energy: -33.652 flat angles P-C4'-P energy: -21.054 tors. eta vs tors. theta energy: -48.441 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: 216 Temperature: 1.050000 Total energy: -575.930749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.930749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.344426 (E_RNA) where: Base-Base interactions energy: -422.051 where: short stacking energy: -168.243 Base-Backbone interact. energy: -0.004 local terms energy: -154.288747 where: bonds (distance) C4'-P energy: -24.410 bonds (distance) P-C4' energy: -23.935 flat angles C4'-P-C4' energy: -32.892 flat angles P-C4'-P energy: -23.256 tors. eta vs tors. theta energy: -49.796 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -573.644779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.644779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.210763 (E_RNA) where: Base-Base interactions energy: -414.133 where: short stacking energy: -159.605 Base-Backbone interact. energy: -0.575 local terms energy: -159.502683 where: bonds (distance) C4'-P energy: -24.482 bonds (distance) P-C4' energy: -29.093 flat angles C4'-P-C4' energy: -33.847 flat angles P-C4'-P energy: -21.875 tors. eta vs tors. theta energy: -50.205 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: 1 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -558.980028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.980028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.716785 (E_RNA) where: Base-Base interactions energy: -422.083 where: short stacking energy: -166.869 Base-Backbone interact. energy: -0.013 local terms energy: -138.839097 where: bonds (distance) C4'-P energy: -21.572 bonds (distance) P-C4' energy: -20.432 flat angles C4'-P-C4' energy: -28.886 flat angles P-C4'-P energy: -21.763 tors. eta vs tors. theta energy: -46.187 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.218 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -543.062121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.062121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.080236 (E_RNA) where: Base-Base interactions energy: -401.457 where: short stacking energy: -153.103 Base-Backbone interact. energy: -0.002 local terms energy: -141.621447 where: bonds (distance) C4'-P energy: -18.025 bonds (distance) P-C4' energy: -24.329 flat angles C4'-P-C4' energy: -28.434 flat angles P-C4'-P energy: -22.070 tors. eta vs tors. theta energy: -48.764 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: 8, replica: 2 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -543.156268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.156268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.393896 (E_RNA) where: Base-Base interactions energy: -414.640 where: short stacking energy: -158.732 Base-Backbone interact. energy: 2.236 local terms energy: -130.989361 where: bonds (distance) C4'-P energy: -13.976 bonds (distance) P-C4' energy: -16.488 flat angles C4'-P-C4' energy: -31.253 flat angles P-C4'-P energy: -20.667 tors. eta vs tors. theta energy: -48.605 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -528.453956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.453956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.728569 (E_RNA) where: Base-Base interactions energy: -389.638 where: short stacking energy: -151.669 Base-Backbone interact. energy: -0.000 local terms energy: -142.156077 where: bonds (distance) C4'-P energy: -25.646 bonds (distance) P-C4' energy: -24.830 flat angles C4'-P-C4' energy: -30.593 flat angles P-C4'-P energy: -12.925 tors. eta vs tors. theta energy: -48.163 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.066 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -475.710266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.710266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.871979 (E_RNA) where: Base-Base interactions energy: -372.138 where: short stacking energy: -146.801 Base-Backbone interact. energy: -0.085 local terms energy: -129.648713 where: bonds (distance) C4'-P energy: -18.301 bonds (distance) P-C4' energy: -19.104 flat angles C4'-P-C4' energy: -26.120 flat angles P-C4'-P energy: -21.049 tors. eta vs tors. theta energy: -45.074 Dist. restrs. and SS energy: 26.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -591.531720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.531720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.676437 (E_RNA) where: Base-Base interactions energy: -430.701 where: short stacking energy: -160.373 Base-Backbone interact. energy: -0.001 local terms energy: -160.974583 where: bonds (distance) C4'-P energy: -31.262 bonds (distance) P-C4' energy: -26.466 flat angles C4'-P-C4' energy: -30.168 flat angles P-C4'-P energy: -22.673 tors. eta vs tors. theta energy: -50.405 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: 6 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -593.118927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.118927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.372532 (E_RNA) where: Base-Base interactions energy: -429.494 where: short stacking energy: -165.186 Base-Backbone interact. energy: -0.002 local terms energy: -163.877193 where: bonds (distance) C4'-P energy: -25.880 bonds (distance) P-C4' energy: -32.660 flat angles C4'-P-C4' energy: -29.044 flat angles P-C4'-P energy: -26.419 tors. eta vs tors. theta energy: -49.875 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -595.722945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.722945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.744410 (E_RNA) where: Base-Base interactions energy: -427.208 where: short stacking energy: -165.047 Base-Backbone interact. energy: -0.214 local terms energy: -168.322541 where: bonds (distance) C4'-P energy: -32.780 bonds (distance) P-C4' energy: -27.881 flat angles C4'-P-C4' energy: -32.407 flat angles P-C4'-P energy: -23.754 tors. eta vs tors. theta energy: -51.501 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: 217 Temperature: 1.050000 Total energy: -578.254097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.254097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.735444 (E_RNA) where: Base-Base interactions energy: -426.639 where: short stacking energy: -170.393 Base-Backbone interact. energy: -0.011 local terms energy: -152.085534 where: bonds (distance) C4'-P energy: -21.238 bonds (distance) P-C4' energy: -20.694 flat angles C4'-P-C4' energy: -34.720 flat angles P-C4'-P energy: -25.696 tors. eta vs tors. theta energy: -49.738 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -578.118425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.118425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.201250 (E_RNA) where: Base-Base interactions energy: -421.616 where: short stacking energy: -162.206 Base-Backbone interact. energy: -0.001 local terms energy: -156.584545 where: bonds (distance) C4'-P energy: -23.741 bonds (distance) P-C4' energy: -31.618 flat angles C4'-P-C4' energy: -29.244 flat angles P-C4'-P energy: -21.584 tors. eta vs tors. theta energy: -50.397 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -549.484447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.484447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.779397 (E_RNA) where: Base-Base interactions energy: -412.201 where: short stacking energy: -154.917 Base-Backbone interact. energy: -0.579 local terms energy: -137.950837 where: bonds (distance) C4'-P energy: -21.578 bonds (distance) P-C4' energy: -16.311 flat angles C4'-P-C4' energy: -30.711 flat angles P-C4'-P energy: -20.375 tors. eta vs tors. theta energy: -48.976 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.951 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -536.055720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.055720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.533746 (E_RNA) where: Base-Base interactions energy: -393.209 where: short stacking energy: -151.646 Base-Backbone interact. energy: -0.407 local terms energy: -143.668557 where: bonds (distance) C4'-P energy: -19.746 bonds (distance) P-C4' energy: -30.333 flat angles C4'-P-C4' energy: -29.236 flat angles P-C4'-P energy: -16.111 tors. eta vs tors. theta energy: -48.242 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.750 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -544.108934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.108934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.386197 (E_RNA) where: Base-Base interactions energy: -402.032 where: short stacking energy: -151.714 Base-Backbone interact. energy: -0.013 local terms energy: -143.029674 where: bonds (distance) C4'-P energy: -26.507 bonds (distance) P-C4' energy: -17.044 flat angles C4'-P-C4' energy: -31.546 flat angles P-C4'-P energy: -21.004 tors. eta vs tors. theta energy: -46.929 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.689 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -530.647997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.647997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.161085 (E_RNA) where: Base-Base interactions energy: -399.562 where: short stacking energy: -150.842 Base-Backbone interact. energy: 0.701 local terms energy: -135.476507 where: bonds (distance) C4'-P energy: -24.794 bonds (distance) P-C4' energy: -19.422 flat angles C4'-P-C4' energy: -28.696 flat angles P-C4'-P energy: -18.016 tors. eta vs tors. theta energy: -44.548 Dist. restrs. and SS energy: 3.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -473.183969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.183969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.995107 (E_RNA) where: Base-Base interactions energy: -364.369 where: short stacking energy: -140.588 Base-Backbone interact. energy: -0.010 local terms energy: -135.616206 where: bonds (distance) C4'-P energy: -25.196 bonds (distance) P-C4' energy: -23.151 flat angles C4'-P-C4' energy: -26.510 flat angles P-C4'-P energy: -15.876 tors. eta vs tors. theta energy: -44.883 Dist. restrs. and SS energy: 26.811 (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: 6 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -590.982916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.982916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.995800 (E_RNA) where: Base-Base interactions energy: -433.963 where: short stacking energy: -166.548 Base-Backbone interact. energy: -0.005 local terms energy: -157.028118 where: bonds (distance) C4'-P energy: -25.694 bonds (distance) P-C4' energy: -31.954 flat angles C4'-P-C4' energy: -28.588 flat angles P-C4'-P energy: -21.764 tors. eta vs tors. theta energy: -49.028 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: 9 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -594.215435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.215435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.795237 (E_RNA) where: Base-Base interactions energy: -427.217 where: short stacking energy: -163.724 Base-Backbone interact. energy: -0.001 local terms energy: -167.577515 where: bonds (distance) C4'-P energy: -26.930 bonds (distance) P-C4' energy: -30.582 flat angles C4'-P-C4' energy: -31.601 flat angles P-C4'-P energy: -27.225 tors. eta vs tors. theta energy: -51.239 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: 3, replica: 5 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -585.414573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.414573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.781115 (E_RNA) where: Base-Base interactions energy: -427.375 where: short stacking energy: -172.829 Base-Backbone interact. energy: -0.001 local terms energy: -158.404702 where: bonds (distance) C4'-P energy: -25.402 bonds (distance) P-C4' energy: -21.800 flat angles C4'-P-C4' energy: -33.605 flat angles P-C4'-P energy: -26.769 tors. eta vs tors. theta energy: -50.828 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: 4 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -579.459647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.459647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.903227 (E_RNA) where: Base-Base interactions energy: -428.185 where: short stacking energy: -167.044 Base-Backbone interact. energy: -0.001 local terms energy: -151.717162 where: bonds (distance) C4'-P energy: -19.020 bonds (distance) P-C4' energy: -26.037 flat angles C4'-P-C4' energy: -33.039 flat angles P-C4'-P energy: -22.433 tors. eta vs tors. theta energy: -51.189 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: 5, replica: 10 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -573.451121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.451121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.550450 (E_RNA) where: Base-Base interactions energy: -414.864 where: short stacking energy: -160.426 Base-Backbone interact. energy: -0.004 local terms energy: -158.682851 where: bonds (distance) C4'-P energy: -28.499 bonds (distance) P-C4' energy: -27.058 flat angles C4'-P-C4' energy: -30.330 flat angles P-C4'-P energy: -23.215 tors. eta vs tors. theta energy: -49.581 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -558.632708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.632708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.818898 (E_RNA) where: Base-Base interactions energy: -423.031 where: short stacking energy: -161.049 Base-Backbone interact. energy: 0.162 local terms energy: -138.491631 where: bonds (distance) C4'-P energy: -16.799 bonds (distance) P-C4' energy: -23.397 flat angles C4'-P-C4' energy: -28.719 flat angles P-C4'-P energy: -21.708 tors. eta vs tors. theta energy: -47.869 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.542 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -547.789252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.789252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.070194 (E_RNA) where: Base-Base interactions energy: -406.073 where: short stacking energy: -148.932 Base-Backbone interact. energy: -0.015 local terms energy: -142.032439 where: bonds (distance) C4'-P energy: -22.170 bonds (distance) P-C4' energy: -22.689 flat angles C4'-P-C4' energy: -31.423 flat angles P-C4'-P energy: -17.498 tors. eta vs tors. theta energy: -48.252 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -527.921060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.921060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.995460 (E_RNA) where: Base-Base interactions energy: -379.933 where: short stacking energy: -150.127 Base-Backbone interact. energy: -0.018 local terms energy: -150.044737 where: bonds (distance) C4'-P energy: -22.484 bonds (distance) P-C4' energy: -30.824 flat angles C4'-P-C4' energy: -27.145 flat angles P-C4'-P energy: -22.551 tors. eta vs tors. theta energy: -47.040 Dist. restrs. and SS energy: 2.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -535.680013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.680013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.967052 (E_RNA) where: Base-Base interactions energy: -395.535 where: short stacking energy: -153.806 Base-Backbone interact. energy: -0.001 local terms energy: -140.588144 where: bonds (distance) C4'-P energy: -19.918 bonds (distance) P-C4' energy: -22.713 flat angles C4'-P-C4' energy: -28.429 flat angles P-C4'-P energy: -22.142 tors. eta vs tors. theta energy: -47.386 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -469.252635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.252635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.130183 (E_RNA) where: Base-Base interactions energy: -356.097 where: short stacking energy: -144.802 Base-Backbone interact. energy: -0.724 local terms energy: -140.720006 where: bonds (distance) C4'-P energy: -13.786 bonds (distance) P-C4' energy: -27.845 flat angles C4'-P-C4' energy: -28.951 flat angles P-C4'-P energy: -24.977 tors. eta vs tors. theta energy: -45.161 Dist. restrs. and SS energy: 27.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.411 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -599.169080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.169080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.291566 (E_RNA) where: Base-Base interactions energy: -436.618 where: short stacking energy: -167.197 Base-Backbone interact. energy: -0.001 local terms energy: -163.501556 where: bonds (distance) C4'-P energy: -24.710 bonds (distance) P-C4' energy: -30.558 flat angles C4'-P-C4' energy: -34.165 flat angles P-C4'-P energy: -24.217 tors. eta vs tors. theta energy: -49.851 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.829 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -601.680745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.680745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.994895 (E_RNA) where: Base-Base interactions energy: -432.903 where: short stacking energy: -171.514 Base-Backbone interact. energy: -0.000 local terms energy: -169.997494 where: bonds (distance) C4'-P energy: -26.889 bonds (distance) P-C4' energy: -30.767 flat angles C4'-P-C4' energy: -35.092 flat angles P-C4'-P energy: -25.120 tors. eta vs tors. theta energy: -52.130 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.906 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -587.572810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.572810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.665275 (E_RNA) where: Base-Base interactions energy: -426.744 where: short stacking energy: -163.723 Base-Backbone interact. energy: -0.003 local terms energy: -160.918879 where: bonds (distance) C4'-P energy: -22.926 bonds (distance) P-C4' energy: -33.779 flat angles C4'-P-C4' energy: -30.239 flat angles P-C4'-P energy: -24.459 tors. eta vs tors. theta energy: -49.516 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -580.593277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.593277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.886228 (E_RNA) where: Base-Base interactions energy: -431.642 where: short stacking energy: -166.947 Base-Backbone interact. energy: -0.239 local terms energy: -149.005010 where: bonds (distance) C4'-P energy: -20.623 bonds (distance) P-C4' energy: -24.470 flat angles C4'-P-C4' energy: -30.417 flat angles P-C4'-P energy: -22.962 tors. eta vs tors. theta energy: -50.533 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: 5, replica: 4 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -569.004029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.004029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.383553 (E_RNA) where: Base-Base interactions energy: -415.678 where: short stacking energy: -163.438 Base-Backbone interact. energy: -0.002 local terms energy: -153.703496 where: bonds (distance) C4'-P energy: -21.771 bonds (distance) P-C4' energy: -23.270 flat angles C4'-P-C4' energy: -32.963 flat angles P-C4'-P energy: -25.098 tors. eta vs tors. theta energy: -50.601 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: 8 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -565.211822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.211822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.652686 (E_RNA) where: Base-Base interactions energy: -412.773 where: short stacking energy: -163.160 Base-Backbone interact. energy: -0.001 local terms energy: -152.878628 where: bonds (distance) C4'-P energy: -27.639 bonds (distance) P-C4' energy: -25.872 flat angles C4'-P-C4' energy: -27.679 flat angles P-C4'-P energy: -24.774 tors. eta vs tors. theta energy: -46.915 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -541.244157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.244157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.432479 (E_RNA) where: Base-Base interactions energy: -409.676 where: short stacking energy: -157.522 Base-Backbone interact. energy: -0.157 local terms energy: -132.107413 where: bonds (distance) C4'-P energy: -19.839 bonds (distance) P-C4' energy: -18.192 flat angles C4'-P-C4' energy: -27.064 flat angles P-C4'-P energy: -20.841 tors. eta vs tors. theta energy: -46.171 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.508 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -543.826540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.826540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.067405 (E_RNA) where: Base-Base interactions energy: -398.859 where: short stacking energy: -147.711 Base-Backbone interact. energy: -0.002 local terms energy: -145.730762 where: bonds (distance) C4'-P energy: -26.103 bonds (distance) P-C4' energy: -25.625 flat angles C4'-P-C4' energy: -27.335 flat angles P-C4'-P energy: -19.455 tors. eta vs tors. theta energy: -47.212 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.524 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -550.148968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.148968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.828004 (E_RNA) where: Base-Base interactions energy: -399.432 where: short stacking energy: -155.488 Base-Backbone interact. energy: -0.045 local terms energy: -151.351140 where: bonds (distance) C4'-P energy: -25.248 bonds (distance) P-C4' energy: -29.801 flat angles C4'-P-C4' energy: -28.851 flat angles P-C4'-P energy: -20.261 tors. eta vs tors. theta energy: -47.189 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: 3 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -494.634425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.634425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.478346 (E_RNA) where: Base-Base interactions energy: -389.601 where: short stacking energy: -159.564 Base-Backbone interact. energy: -0.002 local terms energy: -135.650483 where: bonds (distance) C4'-P energy: -29.190 bonds (distance) P-C4' energy: -14.492 flat angles C4'-P-C4' energy: -23.125 flat angles P-C4'-P energy: -20.485 tors. eta vs tors. theta energy: -48.359 Dist. restrs. and SS energy: 27.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.775 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -594.289271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.289271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.432271 (E_RNA) where: Base-Base interactions energy: -425.534 where: short stacking energy: -163.795 Base-Backbone interact. energy: -0.123 local terms energy: -168.775242 where: bonds (distance) C4'-P energy: -31.183 bonds (distance) P-C4' energy: -29.941 flat angles C4'-P-C4' energy: -32.374 flat angles P-C4'-P energy: -24.043 tors. eta vs tors. theta energy: -51.234 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: 6 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -597.536984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.536984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.860133 (E_RNA) where: Base-Base interactions energy: -429.284 where: short stacking energy: -168.983 Base-Backbone interact. energy: -0.001 local terms energy: -168.637175 where: bonds (distance) C4'-P energy: -28.287 bonds (distance) P-C4' energy: -31.281 flat angles C4'-P-C4' energy: -30.653 flat angles P-C4'-P energy: -25.455 tors. eta vs tors. theta energy: -52.960 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -583.276156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.276156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.402232 (E_RNA) where: Base-Base interactions energy: -425.010 where: short stacking energy: -163.465 Base-Backbone interact. energy: -0.044 local terms energy: -158.348573 where: bonds (distance) C4'-P energy: -26.956 bonds (distance) P-C4' energy: -28.676 flat angles C4'-P-C4' energy: -25.375 flat angles P-C4'-P energy: -26.589 tors. eta vs tors. theta energy: -50.752 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -583.022987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.022987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.537285 (E_RNA) where: Base-Base interactions energy: -422.550 where: short stacking energy: -166.877 Base-Backbone interact. energy: -0.001 local terms energy: -160.985834 where: bonds (distance) C4'-P energy: -26.004 bonds (distance) P-C4' energy: -30.900 flat angles C4'-P-C4' energy: -27.455 flat angles P-C4'-P energy: -25.934 tors. eta vs tors. theta energy: -50.692 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -581.413497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.413497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.936561 (E_RNA) where: Base-Base interactions energy: -425.678 where: short stacking energy: -165.121 Base-Backbone interact. energy: -0.002 local terms energy: -156.257054 where: bonds (distance) C4'-P energy: -28.359 bonds (distance) P-C4' energy: -24.134 flat angles C4'-P-C4' energy: -29.643 flat angles P-C4'-P energy: -25.178 tors. eta vs tors. theta energy: -48.943 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -562.088953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.088953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.515152 (E_RNA) where: Base-Base interactions energy: -409.770 where: short stacking energy: -155.721 Base-Backbone interact. energy: -0.004 local terms energy: -152.741943 where: bonds (distance) C4'-P energy: -26.037 bonds (distance) P-C4' energy: -27.028 flat angles C4'-P-C4' energy: -31.862 flat angles P-C4'-P energy: -20.218 tors. eta vs tors. theta energy: -47.598 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -555.997681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.997681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.729794 (E_RNA) where: Base-Base interactions energy: -409.330 where: short stacking energy: -156.457 Base-Backbone interact. energy: -0.001 local terms energy: -147.398856 where: bonds (distance) C4'-P energy: -19.678 bonds (distance) P-C4' energy: -29.245 flat angles C4'-P-C4' energy: -28.825 flat angles P-C4'-P energy: -22.165 tors. eta vs tors. theta energy: -47.486 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -531.353566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.353566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.625822 (E_RNA) where: Base-Base interactions energy: -392.016 where: short stacking energy: -143.503 Base-Backbone interact. energy: -0.049 local terms energy: -139.581680 where: bonds (distance) C4'-P energy: -22.318 bonds (distance) P-C4' energy: -23.502 flat angles C4'-P-C4' energy: -27.705 flat angles P-C4'-P energy: -20.348 tors. eta vs tors. theta energy: -45.709 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -473.659861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.659861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.921291 (E_RNA) where: Base-Base interactions energy: -370.692 where: short stacking energy: -147.589 Base-Backbone interact. energy: 0.612 local terms energy: -130.840920 where: bonds (distance) C4'-P energy: -17.489 bonds (distance) P-C4' energy: -22.962 flat angles C4'-P-C4' energy: -29.207 flat angles P-C4'-P energy: -17.159 tors. eta vs tors. theta energy: -44.025 Dist. restrs. and SS energy: 27.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -522.286275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.286275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.235234 (E_RNA) where: Base-Base interactions energy: -376.179 where: short stacking energy: -140.519 Base-Backbone interact. energy: -0.241 local terms energy: -146.834619 where: bonds (distance) C4'-P energy: -24.914 bonds (distance) P-C4' energy: -23.762 flat angles C4'-P-C4' energy: -29.053 flat angles P-C4'-P energy: -22.159 tors. eta vs tors. theta energy: -46.946 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -603.215863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.215863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.244249 (E_RNA) where: Base-Base interactions energy: -442.142 where: short stacking energy: -169.545 Base-Backbone interact. energy: -0.000 local terms energy: -162.140864 where: bonds (distance) C4'-P energy: -23.538 bonds (distance) P-C4' energy: -25.594 flat angles C4'-P-C4' energy: -35.985 flat angles P-C4'-P energy: -25.840 tors. eta vs tors. theta energy: -51.184 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.039 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -591.444731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.444731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.708319 (E_RNA) where: Base-Base interactions energy: -424.626 where: short stacking energy: -165.595 Base-Backbone interact. energy: -0.002 local terms energy: -167.080272 where: bonds (distance) C4'-P energy: -31.359 bonds (distance) P-C4' energy: -23.797 flat angles C4'-P-C4' energy: -33.154 flat angles P-C4'-P energy: -27.974 tors. eta vs tors. theta energy: -50.796 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -580.690198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.690198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.934848 (E_RNA) where: Base-Base interactions energy: -431.422 where: short stacking energy: -161.564 Base-Backbone interact. energy: -0.002 local terms energy: -149.605606 where: bonds (distance) C4'-P energy: -25.545 bonds (distance) P-C4' energy: -24.729 flat angles C4'-P-C4' energy: -29.534 flat angles P-C4'-P energy: -20.663 tors. eta vs tors. theta energy: -49.134 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -572.551761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.551761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.710587 (E_RNA) where: Base-Base interactions energy: -415.182 where: short stacking energy: -161.296 Base-Backbone interact. energy: -0.002 local terms energy: -157.526067 where: bonds (distance) C4'-P energy: -25.459 bonds (distance) P-C4' energy: -26.206 flat angles C4'-P-C4' energy: -33.529 flat angles P-C4'-P energy: -20.898 tors. eta vs tors. theta energy: -51.435 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -575.609685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.609685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.021170 (E_RNA) where: Base-Base interactions energy: -418.453 where: short stacking energy: -157.567 Base-Backbone interact. energy: -0.001 local terms energy: -157.567290 where: bonds (distance) C4'-P energy: -26.198 bonds (distance) P-C4' energy: -25.965 flat angles C4'-P-C4' energy: -32.564 flat angles P-C4'-P energy: -22.439 tors. eta vs tors. theta energy: -50.402 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -560.965371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.965371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.018695 (E_RNA) where: Base-Base interactions energy: -410.656 where: short stacking energy: -149.723 Base-Backbone interact. energy: -0.041 local terms energy: -150.693956 where: bonds (distance) C4'-P energy: -28.454 bonds (distance) P-C4' energy: -16.406 flat angles C4'-P-C4' energy: -32.260 flat angles P-C4'-P energy: -24.293 tors. eta vs tors. theta energy: -49.280 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.373 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -556.655225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.655225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.953636 (E_RNA) where: Base-Base interactions energy: -410.405 where: short stacking energy: -156.765 Base-Backbone interact. energy: 3.076 local terms energy: -149.624161 where: bonds (distance) C4'-P energy: -24.973 bonds (distance) P-C4' energy: -24.704 flat angles C4'-P-C4' energy: -29.493 flat angles P-C4'-P energy: -21.678 tors. eta vs tors. theta energy: -48.777 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: 7 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -541.901948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.901948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.359773 (E_RNA) where: Base-Base interactions energy: -399.556 where: short stacking energy: -149.507 Base-Backbone interact. energy: -0.001 local terms energy: -147.978682 where: bonds (distance) C4'-P energy: -29.597 bonds (distance) P-C4' energy: -22.658 flat angles C4'-P-C4' energy: -26.372 flat angles P-C4'-P energy: -20.096 tors. eta vs tors. theta energy: -49.256 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.176 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -487.788254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.788254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.866302 (E_RNA) where: Base-Base interactions energy: -372.060 where: short stacking energy: -146.483 Base-Backbone interact. energy: -0.001 local terms energy: -141.805352 where: bonds (distance) C4'-P energy: -22.479 bonds (distance) P-C4' energy: -30.472 flat angles C4'-P-C4' energy: -26.023 flat angles P-C4'-P energy: -17.496 tors. eta vs tors. theta energy: -45.336 Dist. restrs. and SS energy: 26.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -525.446974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.446974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.984209 (E_RNA) where: Base-Base interactions energy: -387.066 where: short stacking energy: -141.046 Base-Backbone interact. energy: -0.004 local terms energy: -138.914017 where: bonds (distance) C4'-P energy: -24.136 bonds (distance) P-C4' energy: -17.635 flat angles C4'-P-C4' energy: -27.271 flat angles P-C4'-P energy: -21.088 tors. eta vs tors. theta energy: -48.784 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -604.549447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.549447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.723670 (E_RNA) where: Base-Base interactions energy: -438.147 where: short stacking energy: -172.448 Base-Backbone interact. energy: -0.001 local terms energy: -166.616275 where: bonds (distance) C4'-P energy: -27.258 bonds (distance) P-C4' energy: -32.412 flat angles C4'-P-C4' energy: -30.995 flat angles P-C4'-P energy: -25.929 tors. eta vs tors. theta energy: -50.023 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -590.171600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.171600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.392420 (E_RNA) where: Base-Base interactions energy: -426.867 where: short stacking energy: -160.754 Base-Backbone interact. energy: -0.000 local terms energy: -163.918959 where: bonds (distance) C4'-P energy: -26.438 bonds (distance) P-C4' energy: -28.599 flat angles C4'-P-C4' energy: -34.315 flat angles P-C4'-P energy: -23.954 tors. eta vs tors. theta energy: -50.613 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.394 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -577.827961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.827961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.188260 (E_RNA) where: Base-Base interactions energy: -429.006 where: short stacking energy: -164.478 Base-Backbone interact. energy: -0.001 local terms energy: -149.180492 where: bonds (distance) C4'-P energy: -27.705 bonds (distance) P-C4' energy: -22.471 flat angles C4'-P-C4' energy: -25.855 flat angles P-C4'-P energy: -23.572 tors. eta vs tors. theta energy: -49.578 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -574.985113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.985113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.066678 (E_RNA) where: Base-Base interactions energy: -415.653 where: short stacking energy: -157.399 Base-Backbone interact. energy: -0.001 local terms energy: -159.412868 where: bonds (distance) C4'-P energy: -28.665 bonds (distance) P-C4' energy: -33.419 flat angles C4'-P-C4' energy: -29.388 flat angles P-C4'-P energy: -17.618 tors. eta vs tors. theta energy: -50.323 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -570.002502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.002502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.549259 (E_RNA) where: Base-Base interactions energy: -415.126 where: short stacking energy: -163.011 Base-Backbone interact. energy: -0.003 local terms energy: -155.420882 where: bonds (distance) C4'-P energy: -31.232 bonds (distance) P-C4' energy: -21.036 flat angles C4'-P-C4' energy: -29.288 flat angles P-C4'-P energy: -22.077 tors. eta vs tors. theta energy: -51.788 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: 6, replica: 2 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -557.258391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.258391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.562423 (E_RNA) where: Base-Base interactions energy: -398.570 where: short stacking energy: -151.684 Base-Backbone interact. energy: -0.001 local terms energy: -158.991681 where: bonds (distance) C4'-P energy: -28.739 bonds (distance) P-C4' energy: -28.714 flat angles C4'-P-C4' energy: -30.699 flat angles P-C4'-P energy: -23.068 tors. eta vs tors. theta energy: -47.771 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -553.933529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.933529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.099544 (E_RNA) where: Base-Base interactions energy: -415.833 where: short stacking energy: -160.400 Base-Backbone interact. energy: -0.065 local terms energy: -142.066800 where: bonds (distance) C4'-P energy: -21.049 bonds (distance) P-C4' energy: -18.286 flat angles C4'-P-C4' energy: -30.952 flat angles P-C4'-P energy: -22.850 tors. eta vs tors. theta energy: -48.930 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.865 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -549.306579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.306579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.480974 (E_RNA) where: Base-Base interactions energy: -400.802 where: short stacking energy: -152.562 Base-Backbone interact. energy: -0.001 local terms energy: -148.677631 where: bonds (distance) C4'-P energy: -26.010 bonds (distance) P-C4' energy: -32.688 flat angles C4'-P-C4' energy: -26.275 flat angles P-C4'-P energy: -18.738 tors. eta vs tors. theta energy: -44.967 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: 1 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -538.946491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.946491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.173637 (E_RNA) where: Base-Base interactions energy: -400.297 where: short stacking energy: -151.509 Base-Backbone interact. energy: -0.013 local terms energy: -138.863480 where: bonds (distance) C4'-P energy: -16.250 bonds (distance) P-C4' energy: -25.590 flat angles C4'-P-C4' energy: -27.868 flat angles P-C4'-P energy: -21.483 tors. eta vs tors. theta energy: -47.673 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -486.885921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.885921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.599726 (E_RNA) where: Base-Base interactions energy: -377.110 where: short stacking energy: -148.928 Base-Backbone interact. energy: -0.012 local terms energy: -135.478448 where: bonds (distance) C4'-P energy: -20.174 bonds (distance) P-C4' energy: -26.058 flat angles C4'-P-C4' energy: -23.757 flat angles P-C4'-P energy: -20.849 tors. eta vs tors. theta energy: -44.641 Dist. restrs. and SS energy: 25.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -604.101444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.101444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.167073 (E_RNA) where: Base-Base interactions energy: -435.819 where: short stacking energy: -171.268 Base-Backbone interact. energy: -0.000 local terms energy: -168.348025 where: bonds (distance) C4'-P energy: -30.734 bonds (distance) P-C4' energy: -25.470 flat angles C4'-P-C4' energy: -35.724 flat angles P-C4'-P energy: -24.367 tors. eta vs tors. theta energy: -52.053 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: 8 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -587.258842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.258842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.529691 (E_RNA) where: Base-Base interactions energy: -426.296 where: short stacking energy: -165.042 Base-Backbone interact. energy: -0.009 local terms energy: -161.224362 where: bonds (distance) C4'-P energy: -26.880 bonds (distance) P-C4' energy: -31.329 flat angles C4'-P-C4' energy: -29.221 flat angles P-C4'-P energy: -23.072 tors. eta vs tors. theta energy: -50.724 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -585.381002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.381002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.744902 (E_RNA) where: Base-Base interactions energy: -423.591 where: short stacking energy: -169.927 Base-Backbone interact. energy: -0.006 local terms energy: -162.147567 where: bonds (distance) C4'-P energy: -28.930 bonds (distance) P-C4' energy: -25.826 flat angles C4'-P-C4' energy: -31.291 flat angles P-C4'-P energy: -24.801 tors. eta vs tors. theta energy: -51.300 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: 10 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -577.086181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.086181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.463655 (E_RNA) where: Base-Base interactions energy: -422.404 where: short stacking energy: -159.967 Base-Backbone interact. energy: -0.001 local terms energy: -155.058623 where: bonds (distance) C4'-P energy: -24.265 bonds (distance) P-C4' energy: -25.053 flat angles C4'-P-C4' energy: -32.616 flat angles P-C4'-P energy: -22.664 tors. eta vs tors. theta energy: -50.461 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -571.759630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.759630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.001220 (E_RNA) where: Base-Base interactions energy: -424.854 where: short stacking energy: -163.134 Base-Backbone interact. energy: -0.001 local terms energy: -147.146601 where: bonds (distance) C4'-P energy: -19.338 bonds (distance) P-C4' energy: -26.149 flat angles C4'-P-C4' energy: -29.823 flat angles P-C4'-P energy: -22.416 tors. eta vs tors. theta energy: -49.420 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -558.248157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.248157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.737124 (E_RNA) where: Base-Base interactions energy: -415.209 where: short stacking energy: -157.847 Base-Backbone interact. energy: 0.681 local terms energy: -146.845846 where: bonds (distance) C4'-P energy: -26.126 bonds (distance) P-C4' energy: -25.965 flat angles C4'-P-C4' energy: -31.194 flat angles P-C4'-P energy: -16.635 tors. eta vs tors. theta energy: -46.925 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.637 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -546.405043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.405043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.993810 (E_RNA) where: Base-Base interactions energy: -394.088 where: short stacking energy: -150.083 Base-Backbone interact. energy: -0.001 local terms energy: -153.219547 where: bonds (distance) C4'-P energy: -30.778 bonds (distance) P-C4' energy: -24.952 flat angles C4'-P-C4' energy: -27.277 flat angles P-C4'-P energy: -21.632 tors. eta vs tors. theta energy: -48.580 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.314 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -549.909401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.909401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.690347 (E_RNA) where: Base-Base interactions energy: -405.333 where: short stacking energy: -154.072 Base-Backbone interact. energy: 1.676 local terms energy: -147.032821 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -18.827 flat angles C4'-P-C4' energy: -30.965 flat angles P-C4'-P energy: -24.258 tors. eta vs tors. theta energy: -49.865 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: 1 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -527.062962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.062962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.510255 (E_RNA) where: Base-Base interactions energy: -403.464 where: short stacking energy: -152.257 Base-Backbone interact. energy: -0.079 local terms energy: -126.158781 where: bonds (distance) C4'-P energy: -22.400 bonds (distance) P-C4' energy: -19.067 flat angles C4'-P-C4' energy: -15.774 flat angles P-C4'-P energy: -20.603 tors. eta vs tors. theta energy: -48.315 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.192 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -443.110574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.110574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.541725 (E_RNA) where: Base-Base interactions energy: -332.649 where: short stacking energy: -133.825 Base-Backbone interact. energy: -0.122 local terms energy: -132.770722 where: bonds (distance) C4'-P energy: -25.318 bonds (distance) P-C4' energy: -28.350 flat angles C4'-P-C4' energy: -22.092 flat angles P-C4'-P energy: -14.427 tors. eta vs tors. theta energy: -42.583 Dist. restrs. and SS energy: 22.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -600.296060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.296060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.392514 (E_RNA) where: Base-Base interactions energy: -432.824 where: short stacking energy: -167.171 Base-Backbone interact. energy: -0.000 local terms energy: -167.568575 where: bonds (distance) C4'-P energy: -29.281 bonds (distance) P-C4' energy: -29.888 flat angles C4'-P-C4' energy: -31.065 flat angles P-C4'-P energy: -27.731 tors. eta vs tors. theta energy: -49.602 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: 224 Temperature: 0.950000 Total energy: -580.989869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.989869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.539543 (E_RNA) where: Base-Base interactions energy: -421.924 where: short stacking energy: -164.197 Base-Backbone interact. energy: -0.197 local terms energy: -159.418173 where: bonds (distance) C4'-P energy: -23.734 bonds (distance) P-C4' energy: -32.446 flat angles C4'-P-C4' energy: -30.238 flat angles P-C4'-P energy: -24.305 tors. eta vs tors. theta energy: -48.695 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: 10 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -577.738925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.738925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.799273 (E_RNA) where: Base-Base interactions energy: -422.633 where: short stacking energy: -162.117 Base-Backbone interact. energy: -0.001 local terms energy: -155.165202 where: bonds (distance) C4'-P energy: -27.411 bonds (distance) P-C4' energy: -23.624 flat angles C4'-P-C4' energy: -30.688 flat angles P-C4'-P energy: -25.580 tors. eta vs tors. theta energy: -47.863 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -585.913600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.913600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.108987 (E_RNA) where: Base-Base interactions energy: -426.291 where: short stacking energy: -165.742 Base-Backbone interact. energy: -0.126 local terms energy: -159.691706 where: bonds (distance) C4'-P energy: -24.444 bonds (distance) P-C4' energy: -31.006 flat angles C4'-P-C4' energy: -33.291 flat angles P-C4'-P energy: -18.211 tors. eta vs tors. theta energy: -52.739 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: 224 Temperature: 1.100000 Total energy: -565.772369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.772369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.266629 (E_RNA) where: Base-Base interactions energy: -409.385 where: short stacking energy: -160.394 Base-Backbone interact. energy: -0.813 local terms energy: -156.068119 where: bonds (distance) C4'-P energy: -29.351 bonds (distance) P-C4' energy: -25.140 flat angles C4'-P-C4' energy: -28.758 flat angles P-C4'-P energy: -23.752 tors. eta vs tors. theta energy: -49.067 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: 6, replica: 9 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -567.382398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.382398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.833708 (E_RNA) where: Base-Base interactions energy: -419.422 where: short stacking energy: -162.022 Base-Backbone interact. energy: -0.001 local terms energy: -148.771308 where: bonds (distance) C4'-P energy: -22.522 bonds (distance) P-C4' energy: -25.009 flat angles C4'-P-C4' energy: -29.189 flat angles P-C4'-P energy: -19.582 tors. eta vs tors. theta energy: -52.470 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.360 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -561.130174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.130174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.642891 (E_RNA) where: Base-Base interactions energy: -405.877 where: short stacking energy: -157.610 Base-Backbone interact. energy: -0.002 local terms energy: -155.764657 where: bonds (distance) C4'-P energy: -24.593 bonds (distance) P-C4' energy: -28.215 flat angles C4'-P-C4' energy: -30.499 flat angles P-C4'-P energy: -22.876 tors. eta vs tors. theta energy: -49.583 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -548.535617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.535617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.814436 (E_RNA) where: Base-Base interactions energy: -409.403 where: short stacking energy: -155.940 Base-Backbone interact. energy: -0.002 local terms energy: -139.409689 where: bonds (distance) C4'-P energy: -22.615 bonds (distance) P-C4' energy: -25.750 flat angles C4'-P-C4' energy: -27.785 flat angles P-C4'-P energy: -14.232 tors. eta vs tors. theta energy: -49.028 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: 1 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -533.511594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.511594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.904823 (E_RNA) where: Base-Base interactions energy: -398.498 where: short stacking energy: -152.507 Base-Backbone interact. energy: -0.029 local terms energy: -136.766201 where: bonds (distance) C4'-P energy: -14.875 bonds (distance) P-C4' energy: -26.299 flat angles C4'-P-C4' energy: -25.895 flat angles P-C4'-P energy: -23.508 tors. eta vs tors. theta energy: -46.189 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.389 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -476.236226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.236226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.596631 (E_RNA) where: Base-Base interactions energy: -362.861 where: short stacking energy: -149.527 Base-Backbone interact. energy: -0.033 local terms energy: -142.702866 where: bonds (distance) C4'-P energy: -24.167 bonds (distance) P-C4' energy: -25.695 flat angles C4'-P-C4' energy: -25.913 flat angles P-C4'-P energy: -17.963 tors. eta vs tors. theta energy: -48.966 Dist. restrs. and SS energy: 29.360 (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: 6 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -594.350947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.350947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.550909 (E_RNA) where: Base-Base interactions energy: -438.191 where: short stacking energy: -167.111 Base-Backbone interact. energy: -0.122 local terms energy: -156.237834 where: bonds (distance) C4'-P energy: -20.188 bonds (distance) P-C4' energy: -27.671 flat angles C4'-P-C4' energy: -33.405 flat angles P-C4'-P energy: -26.958 tors. eta vs tors. theta energy: -48.015 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: 225 Temperature: 0.950000 Total energy: -586.741037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.741037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.803965 (E_RNA) where: Base-Base interactions energy: -429.725 where: short stacking energy: -168.626 Base-Backbone interact. energy: -0.002 local terms energy: -157.077738 where: bonds (distance) C4'-P energy: -26.765 bonds (distance) P-C4' energy: -25.035 flat angles C4'-P-C4' energy: -30.181 flat angles P-C4'-P energy: -25.363 tors. eta vs tors. theta energy: -49.734 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: 10 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -581.983998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.983998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.222489 (E_RNA) where: Base-Base interactions energy: -421.800 where: short stacking energy: -160.472 Base-Backbone interact. energy: -0.007 local terms energy: -160.415649 where: bonds (distance) C4'-P energy: -28.503 bonds (distance) P-C4' energy: -32.289 flat angles C4'-P-C4' energy: -29.583 flat angles P-C4'-P energy: -22.614 tors. eta vs tors. theta energy: -47.426 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -576.155752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.155752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.183465 (E_RNA) where: Base-Base interactions energy: -427.528 where: short stacking energy: -164.894 Base-Backbone interact. energy: -0.242 local terms energy: -148.414121 where: bonds (distance) C4'-P energy: -25.869 bonds (distance) P-C4' energy: -21.508 flat angles C4'-P-C4' energy: -30.278 flat angles P-C4'-P energy: -23.159 tors. eta vs tors. theta energy: -47.600 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: 5 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -574.901937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.901937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.082306 (E_RNA) where: Base-Base interactions energy: -415.023 where: short stacking energy: -158.351 Base-Backbone interact. energy: -0.002 local terms energy: -160.057394 where: bonds (distance) C4'-P energy: -27.690 bonds (distance) P-C4' energy: -30.747 flat angles C4'-P-C4' energy: -27.057 flat angles P-C4'-P energy: -22.667 tors. eta vs tors. theta energy: -51.895 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -563.935614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.935614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.493802 (E_RNA) where: Base-Base interactions energy: -410.033 where: short stacking energy: -154.259 Base-Backbone interact. energy: -0.002 local terms energy: -154.458244 where: bonds (distance) C4'-P energy: -23.088 bonds (distance) P-C4' energy: -22.785 flat angles C4'-P-C4' energy: -33.055 flat angles P-C4'-P energy: -26.441 tors. eta vs tors. theta energy: -49.088 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -550.894340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.894340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.002662 (E_RNA) where: Base-Base interactions energy: -398.641 where: short stacking energy: -145.038 Base-Backbone interact. energy: -0.001 local terms energy: -152.638514 where: bonds (distance) C4'-P energy: -26.788 bonds (distance) P-C4' energy: -19.962 flat angles C4'-P-C4' energy: -31.675 flat angles P-C4'-P energy: -24.036 tors. eta vs tors. theta energy: -50.178 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.278 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -551.290984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.290984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.651941 (E_RNA) where: Base-Base interactions energy: -407.590 where: short stacking energy: -156.193 Base-Backbone interact. energy: -0.002 local terms energy: -144.088700 where: bonds (distance) C4'-P energy: -22.489 bonds (distance) P-C4' energy: -21.489 flat angles C4'-P-C4' energy: -30.282 flat angles P-C4'-P energy: -20.189 tors. eta vs tors. theta energy: -49.640 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -528.080158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.080158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.212213 (E_RNA) where: Base-Base interactions energy: -400.364 where: short stacking energy: -150.278 Base-Backbone interact. energy: -0.005 local terms energy: -127.843109 where: bonds (distance) C4'-P energy: -22.387 bonds (distance) P-C4' energy: -11.886 flat angles C4'-P-C4' energy: -29.534 flat angles P-C4'-P energy: -17.378 tors. eta vs tors. theta energy: -46.658 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -472.177372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.177372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.835435 (E_RNA) where: Base-Base interactions energy: -361.070 where: short stacking energy: -145.029 Base-Backbone interact. energy: -0.002 local terms energy: -139.763767 where: bonds (distance) C4'-P energy: -25.605 bonds (distance) P-C4' energy: -24.397 flat angles C4'-P-C4' energy: -26.832 flat angles P-C4'-P energy: -16.232 tors. eta vs tors. theta energy: -46.698 Dist. restrs. and SS energy: 28.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -598.996246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.996246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.181290 (E_RNA) where: Base-Base interactions energy: -434.021 where: short stacking energy: -164.261 Base-Backbone interact. energy: -0.002 local terms energy: -165.158691 where: bonds (distance) C4'-P energy: -30.646 bonds (distance) P-C4' energy: -27.058 flat angles C4'-P-C4' energy: -31.881 flat angles P-C4'-P energy: -23.641 tors. eta vs tors. theta energy: -51.933 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -589.272233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.272233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.745786 (E_RNA) where: Base-Base interactions energy: -428.737 where: short stacking energy: -166.544 Base-Backbone interact. energy: -0.000 local terms energy: -161.008908 where: bonds (distance) C4'-P energy: -26.276 bonds (distance) P-C4' energy: -27.180 flat angles C4'-P-C4' energy: -34.917 flat angles P-C4'-P energy: -22.586 tors. eta vs tors. theta energy: -50.050 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -585.636575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.636575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.866319 (E_RNA) where: Base-Base interactions energy: -423.202 where: short stacking energy: -164.485 Base-Backbone interact. energy: -0.002 local terms energy: -162.661879 where: bonds (distance) C4'-P energy: -29.665 bonds (distance) P-C4' energy: -27.158 flat angles C4'-P-C4' energy: -31.995 flat angles P-C4'-P energy: -22.111 tors. eta vs tors. theta energy: -51.732 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -568.938518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.938518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.294821 (E_RNA) where: Base-Base interactions energy: -414.886 where: short stacking energy: -159.615 Base-Backbone interact. energy: -0.281 local terms energy: -154.347927 where: bonds (distance) C4'-P energy: -22.681 bonds (distance) P-C4' energy: -28.526 flat angles C4'-P-C4' energy: -33.429 flat angles P-C4'-P energy: -20.262 tors. eta vs tors. theta energy: -49.449 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -563.355014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.355014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.168396 (E_RNA) where: Base-Base interactions energy: -416.824 where: short stacking energy: -158.096 Base-Backbone interact. energy: -0.009 local terms energy: -147.335060 where: bonds (distance) C4'-P energy: -20.822 bonds (distance) P-C4' energy: -21.330 flat angles C4'-P-C4' energy: -33.302 flat angles P-C4'-P energy: -22.556 tors. eta vs tors. theta energy: -49.324 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -562.580390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.580390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.964891 (E_RNA) where: Base-Base interactions energy: -413.658 where: short stacking energy: -160.273 Base-Backbone interact. energy: -0.012 local terms energy: -149.295205 where: bonds (distance) C4'-P energy: -23.498 bonds (distance) P-C4' energy: -28.848 flat angles C4'-P-C4' energy: -30.455 flat angles P-C4'-P energy: -19.482 tors. eta vs tors. theta energy: -47.013 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: 2 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -553.670421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.670421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.771086 (E_RNA) where: Base-Base interactions energy: -409.908 where: short stacking energy: -157.541 Base-Backbone interact. energy: -0.001 local terms energy: -144.770785 where: bonds (distance) C4'-P energy: -23.006 bonds (distance) P-C4' energy: -19.010 flat angles C4'-P-C4' energy: -29.128 flat angles P-C4'-P energy: -22.683 tors. eta vs tors. theta energy: -50.943 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.909 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -558.254914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.254914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.789916 (E_RNA) where: Base-Base interactions energy: -416.557 where: short stacking energy: -159.637 Base-Backbone interact. energy: -0.020 local terms energy: -142.213119 where: bonds (distance) C4'-P energy: -19.952 bonds (distance) P-C4' energy: -23.325 flat angles C4'-P-C4' energy: -29.892 flat angles P-C4'-P energy: -22.150 tors. eta vs tors. theta energy: -46.894 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: 1 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -531.913578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.913578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.876244 (E_RNA) where: Base-Base interactions energy: -397.644 where: short stacking energy: -150.886 Base-Backbone interact. energy: -0.001 local terms energy: -135.230964 where: bonds (distance) C4'-P energy: -23.486 bonds (distance) P-C4' energy: -21.646 flat angles C4'-P-C4' energy: -21.103 flat angles P-C4'-P energy: -22.529 tors. eta vs tors. theta energy: -46.466 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -451.413995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.413995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.802376 (E_RNA) where: Base-Base interactions energy: -360.588 where: short stacking energy: -135.268 Base-Backbone interact. energy: -0.002 local terms energy: -121.211757 where: bonds (distance) C4'-P energy: -10.862 bonds (distance) P-C4' energy: -23.520 flat angles C4'-P-C4' energy: -30.046 flat angles P-C4'-P energy: -15.838 tors. eta vs tors. theta energy: -40.946 Dist. restrs. and SS energy: 30.388 (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: 227 Temperature: 0.900000 Total energy: -598.751574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.751574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.981570 (E_RNA) where: Base-Base interactions energy: -425.991 where: short stacking energy: -162.457 Base-Backbone interact. energy: -0.003 local terms energy: -172.987062 where: bonds (distance) C4'-P energy: -32.711 bonds (distance) P-C4' energy: -29.618 flat angles C4'-P-C4' energy: -32.242 flat angles P-C4'-P energy: -27.107 tors. eta vs tors. theta energy: -51.308 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: 10 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -591.864887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.864887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.333098 (E_RNA) where: Base-Base interactions energy: -427.927 where: short stacking energy: -168.325 Base-Backbone interact. energy: -0.001 local terms energy: -164.405816 where: bonds (distance) C4'-P energy: -33.519 bonds (distance) P-C4' energy: -28.556 flat angles C4'-P-C4' energy: -31.505 flat angles P-C4'-P energy: -19.796 tors. eta vs tors. theta energy: -51.030 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: 6 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -576.317791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.317791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.529875 (E_RNA) where: Base-Base interactions energy: -423.560 where: short stacking energy: -164.450 Base-Backbone interact. energy: -0.001 local terms energy: -152.968353 where: bonds (distance) C4'-P energy: -30.014 bonds (distance) P-C4' energy: -19.200 flat angles C4'-P-C4' energy: -32.437 flat angles P-C4'-P energy: -21.182 tors. eta vs tors. theta energy: -50.135 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: 4 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -582.500673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.500673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.791903 (E_RNA) where: Base-Base interactions energy: -419.457 where: short stacking energy: -162.758 Base-Backbone interact. energy: -0.014 local terms energy: -163.320435 where: bonds (distance) C4'-P energy: -26.334 bonds (distance) P-C4' energy: -29.685 flat angles C4'-P-C4' energy: -33.320 flat angles P-C4'-P energy: -22.998 tors. eta vs tors. theta energy: -50.984 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: 7 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -562.735005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.735005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.022985 (E_RNA) where: Base-Base interactions energy: -419.351 where: short stacking energy: -161.324 Base-Backbone interact. energy: -0.123 local terms energy: -143.548731 where: bonds (distance) C4'-P energy: -21.015 bonds (distance) P-C4' energy: -22.255 flat angles C4'-P-C4' energy: -31.551 flat angles P-C4'-P energy: -19.504 tors. eta vs tors. theta energy: -49.223 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: 5 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -568.296917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.296917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.468528 (E_RNA) where: Base-Base interactions energy: -413.256 where: short stacking energy: -154.914 Base-Backbone interact. energy: -0.005 local terms energy: -155.207683 where: bonds (distance) C4'-P energy: -23.122 bonds (distance) P-C4' energy: -31.059 flat angles C4'-P-C4' energy: -32.012 flat angles P-C4'-P energy: -20.355 tors. eta vs tors. theta energy: -48.660 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: 2 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -545.182622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.182622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.919458 (E_RNA) where: Base-Base interactions energy: -400.337 where: short stacking energy: -150.717 Base-Backbone interact. energy: -0.203 local terms energy: -145.615079 where: bonds (distance) C4'-P energy: -24.814 bonds (distance) P-C4' energy: -23.142 flat angles C4'-P-C4' energy: -28.783 flat angles P-C4'-P energy: -21.514 tors. eta vs tors. theta energy: -47.361 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -558.953493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.953493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.097854 (E_RNA) where: Base-Base interactions energy: -412.043 where: short stacking energy: -155.875 Base-Backbone interact. energy: -0.248 local terms energy: -147.275100 where: bonds (distance) C4'-P energy: -20.065 bonds (distance) P-C4' energy: -26.625 flat angles C4'-P-C4' energy: -27.968 flat angles P-C4'-P energy: -23.805 tors. eta vs tors. theta energy: -48.811 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.469 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -547.272965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.272965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.639463 (E_RNA) where: Base-Base interactions energy: -399.098 where: short stacking energy: -150.936 Base-Backbone interact. energy: -0.589 local terms energy: -147.952393 where: bonds (distance) C4'-P energy: -27.193 bonds (distance) P-C4' energy: -24.357 flat angles C4'-P-C4' energy: -30.721 flat angles P-C4'-P energy: -18.410 tors. eta vs tors. theta energy: -47.272 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: 10, replica: 3 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -469.959251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.959251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.516340 (E_RNA) where: Base-Base interactions energy: -361.920 where: short stacking energy: -131.225 Base-Backbone interact. energy: -0.011 local terms energy: -131.585408 where: bonds (distance) C4'-P energy: -14.378 bonds (distance) P-C4' energy: -25.793 flat angles C4'-P-C4' energy: -27.062 flat angles P-C4'-P energy: -20.643 tors. eta vs tors. theta energy: -43.710 Dist. restrs. and SS energy: 23.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -598.461429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.461429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.562247 (E_RNA) where: Base-Base interactions energy: -437.964 where: short stacking energy: -166.219 Base-Backbone interact. energy: -0.002 local terms energy: -160.596551 where: bonds (distance) C4'-P energy: -29.873 bonds (distance) P-C4' energy: -24.371 flat angles C4'-P-C4' energy: -29.733 flat angles P-C4'-P energy: -25.829 tors. eta vs tors. theta energy: -50.791 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -596.908809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.908809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.045531 (E_RNA) where: Base-Base interactions energy: -434.509 where: short stacking energy: -170.696 Base-Backbone interact. energy: -0.254 local terms energy: -162.282573 where: bonds (distance) C4'-P energy: -24.531 bonds (distance) P-C4' energy: -31.530 flat angles C4'-P-C4' energy: -30.425 flat angles P-C4'-P energy: -23.307 tors. eta vs tors. theta energy: -52.490 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: 4 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -584.786339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.786339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.849788 (E_RNA) where: Base-Base interactions energy: -432.181 where: short stacking energy: -169.788 Base-Backbone interact. energy: -0.003 local terms energy: -152.665601 where: bonds (distance) C4'-P energy: -21.622 bonds (distance) P-C4' energy: -21.130 flat angles C4'-P-C4' energy: -32.844 flat angles P-C4'-P energy: -26.558 tors. eta vs tors. theta energy: -50.512 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -575.286971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.286971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.498119 (E_RNA) where: Base-Base interactions energy: -417.066 where: short stacking energy: -163.832 Base-Backbone interact. energy: -0.003 local terms energy: -158.429059 where: bonds (distance) C4'-P energy: -24.865 bonds (distance) P-C4' energy: -23.946 flat angles C4'-P-C4' energy: -32.174 flat angles P-C4'-P energy: -26.748 tors. eta vs tors. theta energy: -50.697 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -570.271886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.271886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.911375 (E_RNA) where: Base-Base interactions energy: -417.656 where: short stacking energy: -160.767 Base-Backbone interact. energy: -0.012 local terms energy: -153.243002 where: bonds (distance) C4'-P energy: -23.513 bonds (distance) P-C4' energy: -25.512 flat angles C4'-P-C4' energy: -28.993 flat angles P-C4'-P energy: -25.561 tors. eta vs tors. theta energy: -49.665 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -562.625178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.625178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.004579 (E_RNA) where: Base-Base interactions energy: -408.430 where: short stacking energy: -158.332 Base-Backbone interact. energy: -0.001 local terms energy: -154.572799 where: bonds (distance) C4'-P energy: -20.500 bonds (distance) P-C4' energy: -22.424 flat angles C4'-P-C4' energy: -34.166 flat angles P-C4'-P energy: -25.224 tors. eta vs tors. theta energy: -52.259 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -553.179752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.179752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.256141 (E_RNA) where: Base-Base interactions energy: -412.327 where: short stacking energy: -148.817 Base-Backbone interact. energy: -0.001 local terms energy: -141.027614 where: bonds (distance) C4'-P energy: -16.467 bonds (distance) P-C4' energy: -22.975 flat angles C4'-P-C4' energy: -30.268 flat angles P-C4'-P energy: -23.846 tors. eta vs tors. theta energy: -47.472 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -550.181093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.181093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.661978 (E_RNA) where: Base-Base interactions energy: -399.980 where: short stacking energy: -149.525 Base-Backbone interact. energy: -0.002 local terms energy: -150.680494 where: bonds (distance) C4'-P energy: -20.555 bonds (distance) P-C4' energy: -27.071 flat angles C4'-P-C4' energy: -30.631 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -48.882 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: 9 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -528.971932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.971932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.643258 (E_RNA) where: Base-Base interactions energy: -405.299 where: short stacking energy: -149.177 Base-Backbone interact. energy: -0.004 local terms energy: -124.339798 where: bonds (distance) C4'-P energy: -19.150 bonds (distance) P-C4' energy: -7.120 flat angles C4'-P-C4' energy: -24.535 flat angles P-C4'-P energy: -27.448 tors. eta vs tors. theta energy: -46.087 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: 10, replica: 3 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -486.082144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.082144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.892075 (E_RNA) where: Base-Base interactions energy: -375.698 where: short stacking energy: -155.189 Base-Backbone interact. energy: -0.294 local terms energy: -137.900390 where: bonds (distance) C4'-P energy: -24.060 bonds (distance) P-C4' energy: -16.266 flat angles C4'-P-C4' energy: -25.907 flat angles P-C4'-P energy: -22.554 tors. eta vs tors. theta energy: -49.113 Dist. restrs. and SS energy: 27.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -597.979739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.979739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.001845 (E_RNA) where: Base-Base interactions energy: -428.106 where: short stacking energy: -167.294 Base-Backbone interact. energy: -0.004 local terms energy: -169.891722 where: bonds (distance) C4'-P energy: -28.968 bonds (distance) P-C4' energy: -26.388 flat angles C4'-P-C4' energy: -33.782 flat angles P-C4'-P energy: -29.249 tors. eta vs tors. theta energy: -51.505 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -587.029286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.029286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.322253 (E_RNA) where: Base-Base interactions energy: -434.502 where: short stacking energy: -167.511 Base-Backbone interact. energy: -0.009 local terms energy: -152.811367 where: bonds (distance) C4'-P energy: -27.156 bonds (distance) P-C4' energy: -22.248 flat angles C4'-P-C4' energy: -31.226 flat angles P-C4'-P energy: -21.356 tors. eta vs tors. theta energy: -50.825 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: 4 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -587.591348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.591348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.850750 (E_RNA) where: Base-Base interactions energy: -427.681 where: short stacking energy: -162.376 Base-Backbone interact. energy: -0.005 local terms energy: -160.165150 where: bonds (distance) C4'-P energy: -25.365 bonds (distance) P-C4' energy: -25.781 flat angles C4'-P-C4' energy: -34.289 flat angles P-C4'-P energy: -25.815 tors. eta vs tors. theta energy: -48.915 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -571.783767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.783767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.960233 (E_RNA) where: Base-Base interactions energy: -414.433 where: short stacking energy: -155.186 Base-Backbone interact. energy: -0.001 local terms energy: -157.525639 where: bonds (distance) C4'-P energy: -24.123 bonds (distance) P-C4' energy: -31.693 flat angles C4'-P-C4' energy: -30.036 flat angles P-C4'-P energy: -21.967 tors. eta vs tors. theta energy: -49.707 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: 229 Temperature: 1.100000 Total energy: -560.439132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.439132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.188750 (E_RNA) where: Base-Base interactions energy: -407.789 where: short stacking energy: -152.891 Base-Backbone interact. energy: -0.007 local terms energy: -153.392600 where: bonds (distance) C4'-P energy: -24.905 bonds (distance) P-C4' energy: -30.256 flat angles C4'-P-C4' energy: -30.650 flat angles P-C4'-P energy: -21.060 tors. eta vs tors. theta energy: -46.522 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -557.862821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.862821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.002937 (E_RNA) where: Base-Base interactions energy: -406.802 where: short stacking energy: -153.470 Base-Backbone interact. energy: -0.003 local terms energy: -151.197729 where: bonds (distance) C4'-P energy: -25.353 bonds (distance) P-C4' energy: -25.192 flat angles C4'-P-C4' energy: -31.773 flat angles P-C4'-P energy: -21.388 tors. eta vs tors. theta energy: -47.492 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -554.425564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.425564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.654040 (E_RNA) where: Base-Base interactions energy: -404.834 where: short stacking energy: -154.555 Base-Backbone interact. energy: -0.001 local terms energy: -149.819077 where: bonds (distance) C4'-P energy: -25.602 bonds (distance) P-C4' energy: -26.197 flat angles C4'-P-C4' energy: -28.704 flat angles P-C4'-P energy: -20.632 tors. eta vs tors. theta energy: -48.684 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -549.711981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.711981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.082626 (E_RNA) where: Base-Base interactions energy: -401.302 where: short stacking energy: -145.306 Base-Backbone interact. energy: -0.001 local terms energy: -148.779635 where: bonds (distance) C4'-P energy: -18.629 bonds (distance) P-C4' energy: -30.410 flat angles C4'-P-C4' energy: -28.707 flat angles P-C4'-P energy: -22.232 tors. eta vs tors. theta energy: -48.801 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -537.460251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.460251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.928280 (E_RNA) where: Base-Base interactions energy: -393.324 where: short stacking energy: -154.047 Base-Backbone interact. energy: -0.052 local terms energy: -144.552529 where: bonds (distance) C4'-P energy: -22.709 bonds (distance) P-C4' energy: -22.672 flat angles C4'-P-C4' energy: -31.342 flat angles P-C4'-P energy: -16.687 tors. eta vs tors. theta energy: -51.142 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -464.824315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.824315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.007991 (E_RNA) where: Base-Base interactions energy: -367.033 where: short stacking energy: -149.197 Base-Backbone interact. energy: -0.018 local terms energy: -126.956607 where: bonds (distance) C4'-P energy: -19.930 bonds (distance) P-C4' energy: -23.812 flat angles C4'-P-C4' energy: -21.365 flat angles P-C4'-P energy: -15.656 tors. eta vs tors. theta energy: -46.193 Dist. restrs. and SS energy: 29.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -596.336876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.336876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.566179 (E_RNA) where: Base-Base interactions energy: -431.628 where: short stacking energy: -168.631 Base-Backbone interact. energy: -0.000 local terms energy: -164.937717 where: bonds (distance) C4'-P energy: -27.924 bonds (distance) P-C4' energy: -27.733 flat angles C4'-P-C4' energy: -36.050 flat angles P-C4'-P energy: -25.283 tors. eta vs tors. theta energy: -47.948 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: 10 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -582.582337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.582337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.761903 (E_RNA) where: Base-Base interactions energy: -424.480 where: short stacking energy: -160.221 Base-Backbone interact. energy: -0.009 local terms energy: -158.272866 where: bonds (distance) C4'-P energy: -22.650 bonds (distance) P-C4' energy: -30.968 flat angles C4'-P-C4' energy: -32.601 flat angles P-C4'-P energy: -24.177 tors. eta vs tors. theta energy: -47.877 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: 230 Temperature: 1.000000 Total energy: -582.722179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.722179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.975762 (E_RNA) where: Base-Base interactions energy: -421.901 where: short stacking energy: -162.236 Base-Backbone interact. energy: -0.041 local terms energy: -161.033962 where: bonds (distance) C4'-P energy: -27.183 bonds (distance) P-C4' energy: -27.335 flat angles C4'-P-C4' energy: -36.323 flat angles P-C4'-P energy: -22.098 tors. eta vs tors. theta energy: -48.095 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: 4 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -576.668580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.668580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.846100 (E_RNA) where: Base-Base interactions energy: -420.518 where: short stacking energy: -165.042 Base-Backbone interact. energy: 0.001 local terms energy: -156.328983 where: bonds (distance) C4'-P energy: -24.386 bonds (distance) P-C4' energy: -25.718 flat angles C4'-P-C4' energy: -33.123 flat angles P-C4'-P energy: -23.187 tors. eta vs tors. theta energy: -49.915 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -563.577540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.577540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.942327 (E_RNA) where: Base-Base interactions energy: -416.299 where: short stacking energy: -156.466 Base-Backbone interact. energy: -0.123 local terms energy: -147.565439 where: bonds (distance) C4'-P energy: -20.998 bonds (distance) P-C4' energy: -26.135 flat angles C4'-P-C4' energy: -30.954 flat angles P-C4'-P energy: -22.327 tors. eta vs tors. theta energy: -47.152 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -563.331878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.331878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.577920 (E_RNA) where: Base-Base interactions energy: -406.574 where: short stacking energy: -158.008 Base-Backbone interact. energy: -0.002 local terms energy: -157.001582 where: bonds (distance) C4'-P energy: -24.876 bonds (distance) P-C4' energy: -26.353 flat angles C4'-P-C4' energy: -28.853 flat angles P-C4'-P energy: -26.619 tors. eta vs tors. theta energy: -50.300 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -557.895581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.895581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.258039 (E_RNA) where: Base-Base interactions energy: -399.029 where: short stacking energy: -151.823 Base-Backbone interact. energy: -0.001 local terms energy: -159.228549 where: bonds (distance) C4'-P energy: -28.662 bonds (distance) P-C4' energy: -26.120 flat angles C4'-P-C4' energy: -29.911 flat angles P-C4'-P energy: -24.246 tors. eta vs tors. theta energy: -50.290 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: 230 Temperature: 1.250000 Total energy: -544.857616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.857616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.282967 (E_RNA) where: Base-Base interactions energy: -409.477 where: short stacking energy: -158.922 Base-Backbone interact. energy: -0.001 local terms energy: -135.805179 where: bonds (distance) C4'-P energy: -17.591 bonds (distance) P-C4' energy: -23.490 flat angles C4'-P-C4' energy: -31.724 flat angles P-C4'-P energy: -16.232 tors. eta vs tors. theta energy: -46.768 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -547.985945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.985945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.315531 (E_RNA) where: Base-Base interactions energy: -399.245 where: short stacking energy: -156.064 Base-Backbone interact. energy: -0.171 local terms energy: -149.069269 where: bonds (distance) C4'-P energy: -23.679 bonds (distance) P-C4' energy: -31.222 flat angles C4'-P-C4' energy: -27.849 flat angles P-C4'-P energy: -18.003 tors. eta vs tors. theta energy: -48.317 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -451.049904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.049904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.625457 (E_RNA) where: Base-Base interactions energy: -363.217 where: short stacking energy: -135.585 Base-Backbone interact. energy: 0.195 local terms energy: -120.763070 where: bonds (distance) C4'-P energy: -25.986 bonds (distance) P-C4' energy: -15.758 flat angles C4'-P-C4' energy: -22.319 flat angles P-C4'-P energy: -13.354 tors. eta vs tors. theta energy: -43.346 Dist. restrs. and SS energy: 31.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.159 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -593.924840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.924840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.312120 (E_RNA) where: Base-Base interactions energy: -426.401 where: short stacking energy: -164.271 Base-Backbone interact. energy: -0.002 local terms energy: -167.908554 where: bonds (distance) C4'-P energy: -28.379 bonds (distance) P-C4' energy: -32.978 flat angles C4'-P-C4' energy: -32.263 flat angles P-C4'-P energy: -25.484 tors. eta vs tors. theta energy: -48.805 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -594.034318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.034318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.156216 (E_RNA) where: Base-Base interactions energy: -423.979 where: short stacking energy: -163.653 Base-Backbone interact. energy: -0.164 local terms energy: -170.012805 where: bonds (distance) C4'-P energy: -31.439 bonds (distance) P-C4' energy: -30.608 flat angles C4'-P-C4' energy: -33.213 flat angles P-C4'-P energy: -24.517 tors. eta vs tors. theta energy: -50.237 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -590.093619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.093619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.253152 (E_RNA) where: Base-Base interactions energy: -426.102 where: short stacking energy: -159.870 Base-Backbone interact. energy: -0.002 local terms energy: -164.149190 where: bonds (distance) C4'-P energy: -28.191 bonds (distance) P-C4' energy: -29.792 flat angles C4'-P-C4' energy: -29.066 flat angles P-C4'-P energy: -27.870 tors. eta vs tors. theta energy: -49.230 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -580.645478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.645478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.684727 (E_RNA) where: Base-Base interactions energy: -423.406 where: short stacking energy: -161.716 Base-Backbone interact. energy: -0.001 local terms energy: -157.327045 where: bonds (distance) C4'-P energy: -23.879 bonds (distance) P-C4' energy: -24.845 flat angles C4'-P-C4' energy: -34.954 flat angles P-C4'-P energy: -24.583 tors. eta vs tors. theta energy: -49.065 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -564.821433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.821433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.455622 (E_RNA) where: Base-Base interactions energy: -406.044 where: short stacking energy: -152.102 Base-Backbone interact. energy: -0.008 local terms energy: -159.478373 where: bonds (distance) C4'-P energy: -22.899 bonds (distance) P-C4' energy: -31.685 flat angles C4'-P-C4' energy: -31.839 flat angles P-C4'-P energy: -21.559 tors. eta vs tors. theta energy: -51.496 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -564.585409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.585409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.016108 (E_RNA) where: Base-Base interactions energy: -410.312 where: short stacking energy: -159.083 Base-Backbone interact. energy: -0.001 local terms energy: -154.702915 where: bonds (distance) C4'-P energy: -28.566 bonds (distance) P-C4' energy: -25.639 flat angles C4'-P-C4' energy: -30.025 flat angles P-C4'-P energy: -21.445 tors. eta vs tors. theta energy: -49.029 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: 6 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -558.385584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.385584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.940184 (E_RNA) where: Base-Base interactions energy: -410.919 where: short stacking energy: -153.363 Base-Backbone interact. energy: -0.001 local terms energy: -148.795156 where: bonds (distance) C4'-P energy: -25.907 bonds (distance) P-C4' energy: -26.644 flat angles C4'-P-C4' energy: -30.087 flat angles P-C4'-P energy: -19.106 tors. eta vs tors. theta energy: -47.051 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.775 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -549.821422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.821422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.048858 (E_RNA) where: Base-Base interactions energy: -404.053 where: short stacking energy: -153.391 Base-Backbone interact. energy: -0.002 local terms energy: -145.993555 where: bonds (distance) C4'-P energy: -22.642 bonds (distance) P-C4' energy: -27.076 flat angles C4'-P-C4' energy: -29.089 flat angles P-C4'-P energy: -16.547 tors. eta vs tors. theta energy: -50.639 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: 9 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -532.010707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.010707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.444044 (E_RNA) where: Base-Base interactions energy: -403.750 where: short stacking energy: -154.192 Base-Backbone interact. energy: -0.124 local terms energy: -128.570229 where: bonds (distance) C4'-P energy: -14.999 bonds (distance) P-C4' energy: -28.044 flat angles C4'-P-C4' energy: -25.409 flat angles P-C4'-P energy: -13.335 tors. eta vs tors. theta energy: -46.783 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: 3 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -439.758014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.758014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.554196 (E_RNA) where: Base-Base interactions energy: -337.986 where: short stacking energy: -121.806 Base-Backbone interact. energy: -0.271 local terms energy: -124.297356 where: bonds (distance) C4'-P energy: -15.620 bonds (distance) P-C4' energy: -22.012 flat angles C4'-P-C4' energy: -27.533 flat angles P-C4'-P energy: -21.054 tors. eta vs tors. theta energy: -38.079 Dist. restrs. and SS energy: 22.796 (S_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: 232 Temperature: 0.900000 Total energy: -597.659357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.659357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.766582 (E_RNA) where: Base-Base interactions energy: -430.579 where: short stacking energy: -161.508 Base-Backbone interact. energy: -0.251 local terms energy: -166.936234 where: bonds (distance) C4'-P energy: -28.065 bonds (distance) P-C4' energy: -34.759 flat angles C4'-P-C4' energy: -33.005 flat angles P-C4'-P energy: -21.499 tors. eta vs tors. theta energy: -49.608 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: 8 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -596.004370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.004370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.214869 (E_RNA) where: Base-Base interactions energy: -437.865 where: short stacking energy: -169.488 Base-Backbone interact. energy: -0.001 local terms energy: -158.348829 where: bonds (distance) C4'-P energy: -23.263 bonds (distance) P-C4' energy: -31.624 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -24.742 tors. eta vs tors. theta energy: -47.727 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: 4 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -597.375911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.375911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.493073 (E_RNA) where: Base-Base interactions energy: -429.704 where: short stacking energy: -165.818 Base-Backbone interact. energy: -0.001 local terms energy: -167.788231 where: bonds (distance) C4'-P energy: -28.956 bonds (distance) P-C4' energy: -28.700 flat angles C4'-P-C4' energy: -34.592 flat angles P-C4'-P energy: -24.057 tors. eta vs tors. theta energy: -51.483 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -582.197562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.197562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.579493 (E_RNA) where: Base-Base interactions energy: -425.508 where: short stacking energy: -165.363 Base-Backbone interact. energy: -0.240 local terms energy: -156.831754 where: bonds (distance) C4'-P energy: -27.615 bonds (distance) P-C4' energy: -27.329 flat angles C4'-P-C4' energy: -29.968 flat angles P-C4'-P energy: -21.039 tors. eta vs tors. theta energy: -50.881 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: 5, replica: 7 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -571.434339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.434339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.605201 (E_RNA) where: Base-Base interactions energy: -411.952 where: short stacking energy: -158.152 Base-Backbone interact. energy: -0.001 local terms energy: -159.652548 where: bonds (distance) C4'-P energy: -28.566 bonds (distance) P-C4' energy: -27.548 flat angles C4'-P-C4' energy: -32.072 flat angles P-C4'-P energy: -21.865 tors. eta vs tors. theta energy: -49.601 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -561.236062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.236062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.424105 (E_RNA) where: Base-Base interactions energy: -411.914 where: short stacking energy: -156.070 Base-Backbone interact. energy: -0.007 local terms energy: -149.503003 where: bonds (distance) C4'-P energy: -29.446 bonds (distance) P-C4' energy: -29.052 flat angles C4'-P-C4' energy: -30.724 flat angles P-C4'-P energy: -14.742 tors. eta vs tors. theta energy: -45.539 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -561.441338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.441338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.802919 (E_RNA) where: Base-Base interactions energy: -406.220 where: short stacking energy: -156.584 Base-Backbone interact. energy: -0.000 local terms energy: -155.582843 where: bonds (distance) C4'-P energy: -26.130 bonds (distance) P-C4' energy: -24.643 flat angles C4'-P-C4' energy: -31.465 flat angles P-C4'-P energy: -22.873 tors. eta vs tors. theta energy: -50.471 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: 6 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -555.911806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.911806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.750099 (E_RNA) where: Base-Base interactions energy: -404.555 where: short stacking energy: -155.639 Base-Backbone interact. energy: -0.002 local terms energy: -152.192298 where: bonds (distance) C4'-P energy: -27.738 bonds (distance) P-C4' energy: -23.487 flat angles C4'-P-C4' energy: -29.544 flat angles P-C4'-P energy: -24.375 tors. eta vs tors. theta energy: -47.048 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: 9 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -532.520267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.520267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.974936 (E_RNA) where: Base-Base interactions energy: -389.995 where: short stacking energy: -138.243 Base-Backbone interact. energy: -0.293 local terms energy: -142.687315 where: bonds (distance) C4'-P energy: -27.022 bonds (distance) P-C4' energy: -27.115 flat angles C4'-P-C4' energy: -26.191 flat angles P-C4'-P energy: -19.908 tors. eta vs tors. theta energy: -42.452 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -454.347194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.347194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.309445 (E_RNA) where: Base-Base interactions energy: -350.913 where: short stacking energy: -140.721 Base-Backbone interact. energy: -0.001 local terms energy: -128.394606 where: bonds (distance) C4'-P energy: -24.630 bonds (distance) P-C4' energy: -17.848 flat angles C4'-P-C4' energy: -26.249 flat angles P-C4'-P energy: -15.870 tors. eta vs tors. theta energy: -43.797 Dist. restrs. and SS energy: 24.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -596.833822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.833822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.892430 (E_RNA) where: Base-Base interactions energy: -434.181 where: short stacking energy: -164.707 Base-Backbone interact. energy: -0.000 local terms energy: -162.710757 where: bonds (distance) C4'-P energy: -31.526 bonds (distance) P-C4' energy: -21.205 flat angles C4'-P-C4' energy: -33.163 flat angles P-C4'-P energy: -27.148 tors. eta vs tors. theta energy: -49.667 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: 4 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -597.440014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.440014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.583827 (E_RNA) where: Base-Base interactions energy: -431.565 where: short stacking energy: -166.129 Base-Backbone interact. energy: -0.000 local terms energy: -166.018562 where: bonds (distance) C4'-P energy: -27.249 bonds (distance) P-C4' energy: -29.760 flat angles C4'-P-C4' energy: -31.855 flat angles P-C4'-P energy: -26.359 tors. eta vs tors. theta energy: -50.795 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -574.717776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.717776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.237005 (E_RNA) where: Base-Base interactions energy: -407.517 where: short stacking energy: -157.656 Base-Backbone interact. energy: -0.001 local terms energy: -167.719144 where: bonds (distance) C4'-P energy: -31.368 bonds (distance) P-C4' energy: -25.106 flat angles C4'-P-C4' energy: -32.682 flat angles P-C4'-P energy: -27.656 tors. eta vs tors. theta energy: -50.907 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: 7 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -581.506160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.506160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.746751 (E_RNA) where: Base-Base interactions energy: -414.052 where: short stacking energy: -158.119 Base-Backbone interact. energy: -0.000 local terms energy: -167.694071 where: bonds (distance) C4'-P energy: -25.199 bonds (distance) P-C4' energy: -28.677 flat angles C4'-P-C4' energy: -35.230 flat angles P-C4'-P energy: -27.623 tors. eta vs tors. theta energy: -50.966 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -559.689982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.689982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.169283 (E_RNA) where: Base-Base interactions energy: -401.748 where: short stacking energy: -156.658 Base-Backbone interact. energy: -0.008 local terms energy: -160.194864 where: bonds (distance) C4'-P energy: -25.447 bonds (distance) P-C4' energy: -30.559 flat angles C4'-P-C4' energy: -31.362 flat angles P-C4'-P energy: -22.414 tors. eta vs tors. theta energy: -50.411 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.782 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -563.793021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.793021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.967011 (E_RNA) where: Base-Base interactions energy: -410.836 where: short stacking energy: -157.051 Base-Backbone interact. energy: -0.240 local terms energy: -152.890308 where: bonds (distance) C4'-P energy: -31.675 bonds (distance) P-C4' energy: -22.511 flat angles C4'-P-C4' energy: -32.293 flat angles P-C4'-P energy: -19.011 tors. eta vs tors. theta energy: -47.399 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -549.807959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.807959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.069054 (E_RNA) where: Base-Base interactions energy: -401.297 where: short stacking energy: -151.316 Base-Backbone interact. energy: -0.002 local terms energy: -148.770090 where: bonds (distance) C4'-P energy: -19.740 bonds (distance) P-C4' energy: -26.361 flat angles C4'-P-C4' energy: -29.894 flat angles P-C4'-P energy: -24.447 tors. eta vs tors. theta energy: -48.328 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: 8, replica: 6 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -556.800856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.800856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.183021 (E_RNA) where: Base-Base interactions energy: -412.067 where: short stacking energy: -155.757 Base-Backbone interact. energy: -0.000 local terms energy: -145.115562 where: bonds (distance) C4'-P energy: -28.445 bonds (distance) P-C4' energy: -18.640 flat angles C4'-P-C4' energy: -31.845 flat angles P-C4'-P energy: -19.106 tors. eta vs tors. theta energy: -47.080 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: 9, replica: 9 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -540.172897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.172897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.310239 (E_RNA) where: Base-Base interactions energy: -403.517 where: short stacking energy: -146.477 Base-Backbone interact. energy: -0.048 local terms energy: -136.744855 where: bonds (distance) C4'-P energy: -22.724 bonds (distance) P-C4' energy: -29.113 flat angles C4'-P-C4' energy: -24.898 flat angles P-C4'-P energy: -14.150 tors. eta vs tors. theta energy: -45.860 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -462.065078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.065078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.007478 (E_RNA) where: Base-Base interactions energy: -350.630 where: short stacking energy: -135.303 Base-Backbone interact. energy: -0.040 local terms energy: -138.902558 where: bonds (distance) C4'-P energy: -21.949 bonds (distance) P-C4' energy: -24.980 flat angles C4'-P-C4' energy: -28.456 flat angles P-C4'-P energy: -20.490 tors. eta vs tors. theta energy: -43.027 Dist. restrs. and SS energy: 24.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.565 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -596.184495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.184495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.541265 (E_RNA) where: Base-Base interactions energy: -438.871 where: short stacking energy: -174.661 Base-Backbone interact. energy: -0.122 local terms energy: -157.547681 where: bonds (distance) C4'-P energy: -23.746 bonds (distance) P-C4' energy: -23.005 flat angles C4'-P-C4' energy: -34.229 flat angles P-C4'-P energy: -27.846 tors. eta vs tors. theta energy: -48.721 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: 234 Temperature: 0.950000 Total energy: -596.710231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.710231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.858750 (E_RNA) where: Base-Base interactions energy: -423.279 where: short stacking energy: -163.904 Base-Backbone interact. energy: -0.004 local terms energy: -173.576201 where: bonds (distance) C4'-P energy: -32.494 bonds (distance) P-C4' energy: -28.764 flat angles C4'-P-C4' energy: -34.827 flat angles P-C4'-P energy: -25.290 tors. eta vs tors. theta energy: -52.200 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: 7 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -590.917133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.917133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.143092 (E_RNA) where: Base-Base interactions energy: -427.914 where: short stacking energy: -164.590 Base-Backbone interact. energy: -0.002 local terms energy: -163.227601 where: bonds (distance) C4'-P energy: -26.805 bonds (distance) P-C4' energy: -28.121 flat angles C4'-P-C4' energy: -32.640 flat angles P-C4'-P energy: -25.439 tors. eta vs tors. theta energy: -50.222 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -575.970978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.970978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.315934 (E_RNA) where: Base-Base interactions energy: -422.758 where: short stacking energy: -165.536 Base-Backbone interact. energy: -0.001 local terms energy: -153.748010 where: bonds (distance) C4'-P energy: -19.774 bonds (distance) P-C4' energy: -26.301 flat angles C4'-P-C4' energy: -35.520 flat angles P-C4'-P energy: -22.726 tors. eta vs tors. theta energy: -49.428 Dist. restrs. and SS energy: 0.345 (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: 1 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -569.494397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.494397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.906136 (E_RNA) where: Base-Base interactions energy: -413.264 where: short stacking energy: -156.557 Base-Backbone interact. energy: -0.016 local terms energy: -156.626212 where: bonds (distance) C4'-P energy: -18.287 bonds (distance) P-C4' energy: -30.707 flat angles C4'-P-C4' energy: -33.423 flat angles P-C4'-P energy: -23.079 tors. eta vs tors. theta energy: -51.131 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: 5 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -555.455324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.455324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.658803 (E_RNA) where: Base-Base interactions energy: -401.391 where: short stacking energy: -154.914 Base-Backbone interact. energy: -0.003 local terms energy: -154.288182 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -26.748 flat angles C4'-P-C4' energy: -33.351 flat angles P-C4'-P energy: -21.491 tors. eta vs tors. theta energy: -48.227 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -567.167127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.167127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.729025 (E_RNA) where: Base-Base interactions energy: -408.996 where: short stacking energy: -156.569 Base-Backbone interact. energy: -0.006 local terms energy: -158.727277 where: bonds (distance) C4'-P energy: -24.526 bonds (distance) P-C4' energy: -29.572 flat angles C4'-P-C4' energy: -31.046 flat angles P-C4'-P energy: -23.120 tors. eta vs tors. theta energy: -50.464 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: 8, replica: 6 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -557.173157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.173157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.541766 (E_RNA) where: Base-Base interactions energy: -409.819 where: short stacking energy: -156.198 Base-Backbone interact. energy: -0.664 local terms energy: -147.059306 where: bonds (distance) C4'-P energy: -21.572 bonds (distance) P-C4' energy: -29.280 flat angles C4'-P-C4' energy: -30.203 flat angles P-C4'-P energy: -17.139 tors. eta vs tors. theta energy: -48.865 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: 9 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -529.798319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.798319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.154365 (E_RNA) where: Base-Base interactions energy: -396.595 where: short stacking energy: -141.167 Base-Backbone interact. energy: -0.012 local terms energy: -133.547282 where: bonds (distance) C4'-P energy: -13.885 bonds (distance) P-C4' energy: -25.469 flat angles C4'-P-C4' energy: -25.330 flat angles P-C4'-P energy: -22.231 tors. eta vs tors. theta energy: -46.633 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -453.217829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.217829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.458772 (E_RNA) where: Base-Base interactions energy: -352.114 where: short stacking energy: -135.832 Base-Backbone interact. energy: -0.306 local terms energy: -128.039008 where: bonds (distance) C4'-P energy: -13.463 bonds (distance) P-C4' energy: -21.234 flat angles C4'-P-C4' energy: -33.410 flat angles P-C4'-P energy: -23.070 tors. eta vs tors. theta energy: -36.861 Dist. restrs. and SS energy: 27.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -596.719401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.719401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.843104 (E_RNA) where: Base-Base interactions energy: -430.866 where: short stacking energy: -164.452 Base-Backbone interact. energy: -0.010 local terms energy: -165.967139 where: bonds (distance) C4'-P energy: -28.153 bonds (distance) P-C4' energy: -31.305 flat angles C4'-P-C4' energy: -32.848 flat angles P-C4'-P energy: -23.308 tors. eta vs tors. theta energy: -50.352 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: 235 Temperature: 0.950000 Total energy: -599.192943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.192943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.531808 (E_RNA) where: Base-Base interactions energy: -438.672 where: short stacking energy: -174.017 Base-Backbone interact. energy: -0.000 local terms energy: -160.859662 where: bonds (distance) C4'-P energy: -28.614 bonds (distance) P-C4' energy: -23.489 flat angles C4'-P-C4' energy: -34.389 flat angles P-C4'-P energy: -23.152 tors. eta vs tors. theta energy: -51.215 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -584.527527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.527527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.547811 (E_RNA) where: Base-Base interactions energy: -426.706 where: short stacking energy: -163.563 Base-Backbone interact. energy: -0.001 local terms energy: -157.839910 where: bonds (distance) C4'-P energy: -24.540 bonds (distance) P-C4' energy: -25.475 flat angles C4'-P-C4' energy: -31.329 flat angles P-C4'-P energy: -27.302 tors. eta vs tors. theta energy: -49.193 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: 1 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -572.318861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.318861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.620359 (E_RNA) where: Base-Base interactions energy: -416.400 where: short stacking energy: -154.380 Base-Backbone interact. energy: -0.004 local terms energy: -156.216194 where: bonds (distance) C4'-P energy: -25.495 bonds (distance) P-C4' energy: -28.534 flat angles C4'-P-C4' energy: -31.250 flat angles P-C4'-P energy: -21.328 tors. eta vs tors. theta energy: -49.609 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -567.965854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.965854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.304415 (E_RNA) where: Base-Base interactions energy: -422.728 where: short stacking energy: -165.880 Base-Backbone interact. energy: -0.058 local terms energy: -148.058662 where: bonds (distance) C4'-P energy: -22.851 bonds (distance) P-C4' energy: -28.862 flat angles C4'-P-C4' energy: -29.123 flat angles P-C4'-P energy: -17.449 tors. eta vs tors. theta energy: -49.773 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.540 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -564.427540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.427540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.598317 (E_RNA) where: Base-Base interactions energy: -418.965 where: short stacking energy: -159.375 Base-Backbone interact. energy: -0.082 local terms energy: -145.810049 where: bonds (distance) C4'-P energy: -20.874 bonds (distance) P-C4' energy: -24.357 flat angles C4'-P-C4' energy: -30.749 flat angles P-C4'-P energy: -20.605 tors. eta vs tors. theta energy: -49.225 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -547.904633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.904633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.434611 (E_RNA) where: Base-Base interactions energy: -407.650 where: short stacking energy: -152.728 Base-Backbone interact. energy: -0.192 local terms energy: -140.812879 where: bonds (distance) C4'-P energy: -25.130 bonds (distance) P-C4' energy: -24.648 flat angles C4'-P-C4' energy: -32.891 flat angles P-C4'-P energy: -11.326 tors. eta vs tors. theta energy: -46.817 Dist. restrs. and SS energy: 0.530 (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: 6 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -552.052583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.052583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.335229 (E_RNA) where: Base-Base interactions energy: -393.460 where: short stacking energy: -151.644 Base-Backbone interact. energy: -0.002 local terms energy: -158.873141 where: bonds (distance) C4'-P energy: -24.366 bonds (distance) P-C4' energy: -29.374 flat angles C4'-P-C4' energy: -30.291 flat angles P-C4'-P energy: -24.581 tors. eta vs tors. theta energy: -50.261 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: 9, replica: 9 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -534.065384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.065384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.274093 (E_RNA) where: Base-Base interactions energy: -387.949 where: short stacking energy: -145.561 Base-Backbone interact. energy: -0.002 local terms energy: -146.323216 where: bonds (distance) C4'-P energy: -23.007 bonds (distance) P-C4' energy: -20.717 flat angles C4'-P-C4' energy: -28.938 flat angles P-C4'-P energy: -23.606 tors. eta vs tors. theta energy: -50.057 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -453.680612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.680612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.917205 (E_RNA) where: Base-Base interactions energy: -343.772 where: short stacking energy: -140.507 Base-Backbone interact. energy: -0.005 local terms energy: -131.140365 where: bonds (distance) C4'-P energy: -23.232 bonds (distance) P-C4' energy: -25.788 flat angles C4'-P-C4' energy: -24.673 flat angles P-C4'-P energy: -11.698 tors. eta vs tors. theta energy: -45.750 Dist. restrs. and SS energy: 21.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -603.666344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.666344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.936078 (E_RNA) where: Base-Base interactions energy: -439.410 where: short stacking energy: -166.461 Base-Backbone interact. energy: -0.000 local terms energy: -164.525388 where: bonds (distance) C4'-P energy: -27.568 bonds (distance) P-C4' energy: -28.858 flat angles C4'-P-C4' energy: -34.663 flat angles P-C4'-P energy: -24.076 tors. eta vs tors. theta energy: -49.360 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -592.862611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.862611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.879985 (E_RNA) where: Base-Base interactions energy: -434.998 where: short stacking energy: -164.769 Base-Backbone interact. energy: -0.000 local terms energy: -157.881922 where: bonds (distance) C4'-P energy: -22.630 bonds (distance) P-C4' energy: -26.766 flat angles C4'-P-C4' energy: -32.154 flat angles P-C4'-P energy: -26.227 tors. eta vs tors. theta energy: -50.105 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -579.347859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.347859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.997102 (E_RNA) where: Base-Base interactions energy: -417.912 where: short stacking energy: -162.531 Base-Backbone interact. energy: -0.001 local terms energy: -162.083963 where: bonds (distance) C4'-P energy: -28.592 bonds (distance) P-C4' energy: -26.594 flat angles C4'-P-C4' energy: -32.340 flat angles P-C4'-P energy: -24.823 tors. eta vs tors. theta energy: -49.736 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -578.396146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.396146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.766445 (E_RNA) where: Base-Base interactions energy: -417.183 where: short stacking energy: -163.138 Base-Backbone interact. energy: -0.001 local terms energy: -161.582575 where: bonds (distance) C4'-P energy: -29.906 bonds (distance) P-C4' energy: -28.328 flat angles C4'-P-C4' energy: -31.001 flat angles P-C4'-P energy: -21.628 tors. eta vs tors. theta energy: -50.719 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: 8 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -586.838114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.838114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.244100 (E_RNA) where: Base-Base interactions energy: -428.679 where: short stacking energy: -164.366 Base-Backbone interact. energy: -0.000 local terms energy: -158.823639 where: bonds (distance) C4'-P energy: -26.992 bonds (distance) P-C4' energy: -29.439 flat angles C4'-P-C4' energy: -29.676 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: -49.331 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -562.436545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.436545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.706902 (E_RNA) where: Base-Base interactions energy: -412.657 where: short stacking energy: -156.645 Base-Backbone interact. energy: -0.000 local terms energy: -150.049452 where: bonds (distance) C4'-P energy: -21.088 bonds (distance) P-C4' energy: -28.208 flat angles C4'-P-C4' energy: -32.005 flat angles P-C4'-P energy: -21.009 tors. eta vs tors. theta energy: -47.738 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: 236 Temperature: 1.200000 Total energy: -553.192544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.192544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.870766 (E_RNA) where: Base-Base interactions energy: -393.747 where: short stacking energy: -150.892 Base-Backbone interact. energy: -0.001 local terms energy: -160.123279 where: bonds (distance) C4'-P energy: -26.010 bonds (distance) P-C4' energy: -26.433 flat angles C4'-P-C4' energy: -32.112 flat angles P-C4'-P energy: -26.346 tors. eta vs tors. theta energy: -49.222 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: 5 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -546.529889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.529889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.071682 (E_RNA) where: Base-Base interactions energy: -408.404 where: short stacking energy: -155.428 Base-Backbone interact. energy: -0.037 local terms energy: -139.029251 where: bonds (distance) C4'-P energy: -28.480 bonds (distance) P-C4' energy: -23.434 flat angles C4'-P-C4' energy: -22.534 flat angles P-C4'-P energy: -17.155 tors. eta vs tors. theta energy: -47.426 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.399 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -540.200858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.200858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.612276 (E_RNA) where: Base-Base interactions energy: -395.856 where: short stacking energy: -149.647 Base-Backbone interact. energy: -0.005 local terms energy: -144.751619 where: bonds (distance) C4'-P energy: -21.815 bonds (distance) P-C4' energy: -23.959 flat angles C4'-P-C4' energy: -28.111 flat angles P-C4'-P energy: -23.418 tors. eta vs tors. theta energy: -47.448 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -468.769718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.769718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.999510 (E_RNA) where: Base-Base interactions energy: -350.906 where: short stacking energy: -131.517 Base-Backbone interact. energy: -0.003 local terms energy: -141.091192 where: bonds (distance) C4'-P energy: -25.784 bonds (distance) P-C4' energy: -15.995 flat angles C4'-P-C4' energy: -31.544 flat angles P-C4'-P energy: -19.974 tors. eta vs tors. theta energy: -47.795 Dist. restrs. and SS energy: 23.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -594.239746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.239746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.601777 (E_RNA) where: Base-Base interactions energy: -427.965 where: short stacking energy: -164.274 Base-Backbone interact. energy: -0.000 local terms energy: -166.636564 where: bonds (distance) C4'-P energy: -29.058 bonds (distance) P-C4' energy: -30.697 flat angles C4'-P-C4' energy: -32.070 flat angles P-C4'-P energy: -26.059 tors. eta vs tors. theta energy: -48.752 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -593.364357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.364357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.496262 (E_RNA) where: Base-Base interactions energy: -428.173 where: short stacking energy: -163.642 Base-Backbone interact. energy: -0.001 local terms energy: -165.322964 where: bonds (distance) C4'-P energy: -31.835 bonds (distance) P-C4' energy: -30.639 flat angles C4'-P-C4' energy: -30.629 flat angles P-C4'-P energy: -21.570 tors. eta vs tors. theta energy: -50.651 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: 237 Temperature: 1.000000 Total energy: -591.994778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.994778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.199674 (E_RNA) where: Base-Base interactions energy: -424.879 where: short stacking energy: -166.545 Base-Backbone interact. energy: -0.011 local terms energy: -167.309222 where: bonds (distance) C4'-P energy: -27.188 bonds (distance) P-C4' energy: -33.092 flat angles C4'-P-C4' energy: -31.067 flat angles P-C4'-P energy: -27.929 tors. eta vs tors. theta energy: -48.033 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: 1 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -577.706145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.706145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.013426 (E_RNA) where: Base-Base interactions energy: -417.786 where: short stacking energy: -153.928 Base-Backbone interact. energy: -0.000 local terms energy: -160.226886 where: bonds (distance) C4'-P energy: -31.099 bonds (distance) P-C4' energy: -25.397 flat angles C4'-P-C4' energy: -33.470 flat angles P-C4'-P energy: -21.900 tors. eta vs tors. theta energy: -48.361 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: 237 Temperature: 1.100000 Total energy: -565.417163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.417163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.600889 (E_RNA) where: Base-Base interactions energy: -414.220 where: short stacking energy: -157.746 Base-Backbone interact. energy: 0.607 local terms energy: -151.988134 where: bonds (distance) C4'-P energy: -29.742 bonds (distance) P-C4' energy: -24.091 flat angles C4'-P-C4' energy: -28.619 flat angles P-C4'-P energy: -21.364 tors. eta vs tors. theta energy: -48.172 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -567.524095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.524095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.880437 (E_RNA) where: Base-Base interactions energy: -426.782 where: short stacking energy: -162.771 Base-Backbone interact. energy: -0.174 local terms energy: -140.924043 where: bonds (distance) C4'-P energy: -27.028 bonds (distance) P-C4' energy: -13.558 flat angles C4'-P-C4' energy: -33.089 flat angles P-C4'-P energy: -16.779 tors. eta vs tors. theta energy: -50.470 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: 6 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -549.097076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.097076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.657897 (E_RNA) where: Base-Base interactions energy: -401.354 where: short stacking energy: -151.681 Base-Backbone interact. energy: -0.006 local terms energy: -148.297125 where: bonds (distance) C4'-P energy: -28.131 bonds (distance) P-C4' energy: -21.345 flat angles C4'-P-C4' energy: -28.647 flat angles P-C4'-P energy: -21.032 tors. eta vs tors. theta energy: -49.143 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: 8, replica: 9 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -554.405223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.405223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.581178 (E_RNA) where: Base-Base interactions energy: -401.711 where: short stacking energy: -153.124 Base-Backbone interact. energy: -0.002 local terms energy: -152.867933 where: bonds (distance) C4'-P energy: -25.085 bonds (distance) P-C4' energy: -24.245 flat angles C4'-P-C4' energy: -27.672 flat angles P-C4'-P energy: -26.776 tors. eta vs tors. theta energy: -49.089 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -535.491364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.491364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.800778 (E_RNA) where: Base-Base interactions energy: -396.087 where: short stacking energy: -145.226 Base-Backbone interact. energy: -0.004 local terms energy: -139.710004 where: bonds (distance) C4'-P energy: -22.327 bonds (distance) P-C4' energy: -17.187 flat angles C4'-P-C4' energy: -28.509 flat angles P-C4'-P energy: -23.933 tors. eta vs tors. theta energy: -47.754 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -451.457496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.457496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.832126 (E_RNA) where: Base-Base interactions energy: -357.793 where: short stacking energy: -136.929 Base-Backbone interact. energy: -0.081 local terms energy: -125.958439 where: bonds (distance) C4'-P energy: -21.876 bonds (distance) P-C4' energy: -26.939 flat angles C4'-P-C4' energy: -20.239 flat angles P-C4'-P energy: -14.145 tors. eta vs tors. theta energy: -42.761 Dist. restrs. and SS energy: 32.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -598.116694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.116694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.270420 (E_RNA) where: Base-Base interactions energy: -438.208 where: short stacking energy: -169.711 Base-Backbone interact. energy: -0.001 local terms energy: -160.060671 where: bonds (distance) C4'-P energy: -23.284 bonds (distance) P-C4' energy: -26.403 flat angles C4'-P-C4' energy: -35.075 flat angles P-C4'-P energy: -25.325 tors. eta vs tors. theta energy: -49.974 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: 4 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -588.771340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.771340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.169564 (E_RNA) where: Base-Base interactions energy: -430.318 where: short stacking energy: -165.391 Base-Backbone interact. energy: -0.001 local terms energy: -158.850802 where: bonds (distance) C4'-P energy: -24.096 bonds (distance) P-C4' energy: -29.800 flat angles C4'-P-C4' energy: -34.316 flat angles P-C4'-P energy: -20.041 tors. eta vs tors. theta energy: -50.596 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: 7 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -599.849843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.849843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.026061 (E_RNA) where: Base-Base interactions energy: -431.611 where: short stacking energy: -167.987 Base-Backbone interact. energy: -0.002 local terms energy: -168.413578 where: bonds (distance) C4'-P energy: -28.957 bonds (distance) P-C4' energy: -30.433 flat angles C4'-P-C4' energy: -30.940 flat angles P-C4'-P energy: -26.481 tors. eta vs tors. theta energy: -51.602 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: 1 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -574.922068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.922068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.325371 (E_RNA) where: Base-Base interactions energy: -417.857 where: short stacking energy: -160.382 Base-Backbone interact. energy: -0.149 local terms energy: -157.319100 where: bonds (distance) C4'-P energy: -25.564 bonds (distance) P-C4' energy: -22.962 flat angles C4'-P-C4' energy: -33.099 flat angles P-C4'-P energy: -25.810 tors. eta vs tors. theta energy: -49.884 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -579.446922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.446922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.131835 (E_RNA) where: Base-Base interactions energy: -426.519 where: short stacking energy: -168.165 Base-Backbone interact. energy: -0.004 local terms energy: -153.608729 where: bonds (distance) C4'-P energy: -21.117 bonds (distance) P-C4' energy: -25.182 flat angles C4'-P-C4' energy: -33.207 flat angles P-C4'-P energy: -24.451 tors. eta vs tors. theta energy: -49.652 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -547.004027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.004027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.583861 (E_RNA) where: Base-Base interactions energy: -404.805 where: short stacking energy: -148.781 Base-Backbone interact. energy: -0.003 local terms energy: -143.777740 where: bonds (distance) C4'-P energy: -30.437 bonds (distance) P-C4' energy: -20.312 flat angles C4'-P-C4' energy: -28.739 flat angles P-C4'-P energy: -16.944 tors. eta vs tors. theta energy: -47.346 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.003 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -546.458945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.458945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.872416 (E_RNA) where: Base-Base interactions energy: -406.643 where: short stacking energy: -152.710 Base-Backbone interact. energy: -0.048 local terms energy: -140.181669 where: bonds (distance) C4'-P energy: -26.868 bonds (distance) P-C4' energy: -18.608 flat angles C4'-P-C4' energy: -26.921 flat angles P-C4'-P energy: -21.367 tors. eta vs tors. theta energy: -46.418 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: 8, replica: 6 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -555.089499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.089499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.308951 (E_RNA) where: Base-Base interactions energy: -399.517 where: short stacking energy: -147.300 Base-Backbone interact. energy: -0.239 local terms energy: -155.553415 where: bonds (distance) C4'-P energy: -20.236 bonds (distance) P-C4' energy: -30.865 flat angles C4'-P-C4' energy: -30.157 flat angles P-C4'-P energy: -24.786 tors. eta vs tors. theta energy: -49.509 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -537.530291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.530291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.820932 (E_RNA) where: Base-Base interactions energy: -394.723 where: short stacking energy: -148.265 Base-Backbone interact. energy: -0.010 local terms energy: -143.087620 where: bonds (distance) C4'-P energy: -22.385 bonds (distance) P-C4' energy: -24.939 flat angles C4'-P-C4' energy: -29.168 flat angles P-C4'-P energy: -17.738 tors. eta vs tors. theta energy: -48.857 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: 10, replica: 3 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -484.146603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.146603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.948249 (E_RNA) where: Base-Base interactions energy: -376.780 where: short stacking energy: -152.283 Base-Backbone interact. energy: -0.001 local terms energy: -134.168105 where: bonds (distance) C4'-P energy: -16.136 bonds (distance) P-C4' energy: -22.259 flat angles C4'-P-C4' energy: -28.967 flat angles P-C4'-P energy: -19.387 tors. eta vs tors. theta energy: -47.418 Dist. restrs. and SS energy: 26.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -598.565565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.565565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.926864 (E_RNA) where: Base-Base interactions energy: -423.331 where: short stacking energy: -164.344 Base-Backbone interact. energy: -0.002 local terms energy: -175.593498 where: bonds (distance) C4'-P energy: -33.483 bonds (distance) P-C4' energy: -28.748 flat angles C4'-P-C4' energy: -34.718 flat angles P-C4'-P energy: -28.943 tors. eta vs tors. theta energy: -49.702 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -587.859776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.859776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.954623 (E_RNA) where: Base-Base interactions energy: -431.520 where: short stacking energy: -166.552 Base-Backbone interact. energy: -0.007 local terms energy: -157.085443 where: bonds (distance) C4'-P energy: -29.424 bonds (distance) P-C4' energy: -26.816 flat angles C4'-P-C4' energy: -30.889 flat angles P-C4'-P energy: -22.015 tors. eta vs tors. theta energy: -47.941 Dist. restrs. and SS energy: 0.095 (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: 4 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -591.768134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.768134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.018518 (E_RNA) where: Base-Base interactions energy: -426.282 where: short stacking energy: -164.380 Base-Backbone interact. energy: -0.001 local terms energy: -165.735440 where: bonds (distance) C4'-P energy: -27.380 bonds (distance) P-C4' energy: -30.111 flat angles C4'-P-C4' energy: -32.666 flat angles P-C4'-P energy: -25.057 tors. eta vs tors. theta energy: -50.521 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: 1 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -573.486180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.486180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.835558 (E_RNA) where: Base-Base interactions energy: -418.877 where: short stacking energy: -158.337 Base-Backbone interact. energy: -0.001 local terms energy: -154.956799 where: bonds (distance) C4'-P energy: -29.274 bonds (distance) P-C4' energy: -20.761 flat angles C4'-P-C4' energy: -34.132 flat angles P-C4'-P energy: -21.775 tors. eta vs tors. theta energy: -49.015 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -574.166801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.166801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.520170 (E_RNA) where: Base-Base interactions energy: -415.686 where: short stacking energy: -155.227 Base-Backbone interact. energy: -0.001 local terms energy: -158.832419 where: bonds (distance) C4'-P energy: -28.126 bonds (distance) P-C4' energy: -27.957 flat angles C4'-P-C4' energy: -31.512 flat angles P-C4'-P energy: -19.573 tors. eta vs tors. theta energy: -51.665 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: 9 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -560.063858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.063858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.475207 (E_RNA) where: Base-Base interactions energy: -406.768 where: short stacking energy: -154.096 Base-Backbone interact. energy: -0.122 local terms energy: -153.585040 where: bonds (distance) C4'-P energy: -29.179 bonds (distance) P-C4' energy: -22.003 flat angles C4'-P-C4' energy: -31.809 flat angles P-C4'-P energy: -21.738 tors. eta vs tors. theta energy: -48.856 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -548.516220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.516220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.595407 (E_RNA) where: Base-Base interactions energy: -409.072 where: short stacking energy: -160.000 Base-Backbone interact. energy: -0.009 local terms energy: -139.514513 where: bonds (distance) C4'-P energy: -22.081 bonds (distance) P-C4' energy: -23.852 flat angles C4'-P-C4' energy: -29.372 flat angles P-C4'-P energy: -15.035 tors. eta vs tors. theta energy: -49.174 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -554.024650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.024650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.313181 (E_RNA) where: Base-Base interactions energy: -401.197 where: short stacking energy: -150.395 Base-Backbone interact. energy: -0.003 local terms energy: -153.113316 where: bonds (distance) C4'-P energy: -24.930 bonds (distance) P-C4' energy: -29.060 flat angles C4'-P-C4' energy: -27.879 flat angles P-C4'-P energy: -22.970 tors. eta vs tors. theta energy: -48.274 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: 5 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -524.500222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.500222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.866366 (E_RNA) where: Base-Base interactions energy: -393.858 where: short stacking energy: -156.197 Base-Backbone interact. energy: -0.078 local terms energy: -133.712799 where: bonds (distance) C4'-P energy: -24.832 bonds (distance) P-C4' energy: -20.408 flat angles C4'-P-C4' energy: -26.151 flat angles P-C4'-P energy: -17.018 tors. eta vs tors. theta energy: -45.304 Dist. restrs. and SS energy: 1.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.783 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -458.230405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.230405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.842539 (E_RNA) where: Base-Base interactions energy: -347.646 where: short stacking energy: -132.033 Base-Backbone interact. energy: -0.029 local terms energy: -136.167188 where: bonds (distance) C4'-P energy: -19.031 bonds (distance) P-C4' energy: -31.192 flat angles C4'-P-C4' energy: -24.512 flat angles P-C4'-P energy: -17.941 tors. eta vs tors. theta energy: -43.492 Dist. restrs. and SS energy: 25.612 (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: 240 Temperature: 0.900000 Total energy: -591.721635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.721635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.751692 (E_RNA) where: Base-Base interactions energy: -429.848 where: short stacking energy: -164.622 Base-Backbone interact. energy: 0.836 local terms energy: -162.739970 where: bonds (distance) C4'-P energy: -30.284 bonds (distance) P-C4' energy: -27.950 flat angles C4'-P-C4' energy: -31.677 flat angles P-C4'-P energy: -24.296 tors. eta vs tors. theta energy: -48.534 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -594.221155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.221155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.568767 (E_RNA) where: Base-Base interactions energy: -421.274 where: short stacking energy: -161.316 Base-Backbone interact. energy: -0.656 local terms energy: -172.639064 where: bonds (distance) C4'-P energy: -27.673 bonds (distance) P-C4' energy: -34.021 flat angles C4'-P-C4' energy: -36.176 flat angles P-C4'-P energy: -24.814 tors. eta vs tors. theta energy: -49.955 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: 3, replica: 4 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -589.280592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.280592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.478763 (E_RNA) where: Base-Base interactions energy: -429.958 where: short stacking energy: -167.395 Base-Backbone interact. energy: -0.014 local terms energy: -159.507077 where: bonds (distance) C4'-P energy: -26.215 bonds (distance) P-C4' energy: -24.550 flat angles C4'-P-C4' energy: -32.368 flat angles P-C4'-P energy: -24.278 tors. eta vs tors. theta energy: -52.097 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: 240 Temperature: 1.050000 Total energy: -574.453018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.453018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.611155 (E_RNA) where: Base-Base interactions energy: -417.336 where: short stacking energy: -160.780 Base-Backbone interact. energy: -0.001 local terms energy: -157.275015 where: bonds (distance) C4'-P energy: -29.132 bonds (distance) P-C4' energy: -29.378 flat angles C4'-P-C4' energy: -29.291 flat angles P-C4'-P energy: -21.912 tors. eta vs tors. theta energy: -47.562 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: 9 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -567.032536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.032536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.329413 (E_RNA) where: Base-Base interactions energy: -411.263 where: short stacking energy: -155.777 Base-Backbone interact. energy: 0.329 local terms energy: -156.395431 where: bonds (distance) C4'-P energy: -27.149 bonds (distance) P-C4' energy: -31.305 flat angles C4'-P-C4' energy: -29.493 flat angles P-C4'-P energy: -20.204 tors. eta vs tors. theta energy: -48.244 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -572.434175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.434175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.676816 (E_RNA) where: Base-Base interactions energy: -415.581 where: short stacking energy: -162.206 Base-Backbone interact. energy: -0.004 local terms energy: -157.567774 where: bonds (distance) C4'-P energy: -24.704 bonds (distance) P-C4' energy: -26.339 flat angles C4'-P-C4' energy: -33.123 flat angles P-C4'-P energy: -23.713 tors. eta vs tors. theta energy: -49.689 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.476 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -547.083918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.083918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.547485 (E_RNA) where: Base-Base interactions energy: -406.402 where: short stacking energy: -162.277 Base-Backbone interact. energy: -0.003 local terms energy: -141.156787 where: bonds (distance) C4'-P energy: -26.839 bonds (distance) P-C4' energy: -24.717 flat angles C4'-P-C4' energy: -25.369 flat angles P-C4'-P energy: -17.574 tors. eta vs tors. theta energy: -46.658 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -550.345202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.345202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.981377 (E_RNA) where: Base-Base interactions energy: -404.811 where: short stacking energy: -160.252 Base-Backbone interact. energy: -0.576 local terms energy: -145.594159 where: bonds (distance) C4'-P energy: -21.280 bonds (distance) P-C4' energy: -24.899 flat angles C4'-P-C4' energy: -29.324 flat angles P-C4'-P energy: -21.470 tors. eta vs tors. theta energy: -48.621 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -552.363620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.363620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.517186 (E_RNA) where: Base-Base interactions energy: -403.096 where: short stacking energy: -150.910 Base-Backbone interact. energy: -0.002 local terms energy: -149.878280 where: bonds (distance) C4'-P energy: -21.318 bonds (distance) P-C4' energy: -29.151 flat angles C4'-P-C4' energy: -28.372 flat angles P-C4'-P energy: -21.086 tors. eta vs tors. theta energy: -49.951 Dist. restrs. and SS energy: 0.154 (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: 3 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -446.741925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.741925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.006716 (E_RNA) where: Base-Base interactions energy: -358.686 where: short stacking energy: -138.414 Base-Backbone interact. energy: -0.225 local terms energy: -119.660319 where: bonds (distance) C4'-P energy: -20.061 bonds (distance) P-C4' energy: -14.132 flat angles C4'-P-C4' energy: -26.446 flat angles P-C4'-P energy: -17.369 tors. eta vs tors. theta energy: -41.651 Dist. restrs. and SS energy: 30.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.565 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -604.228606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.228606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.408218 (E_RNA) where: Base-Base interactions energy: -437.678 where: short stacking energy: -165.507 Base-Backbone interact. energy: -0.000 local terms energy: -166.729814 where: bonds (distance) C4'-P energy: -29.369 bonds (distance) P-C4' energy: -27.193 flat angles C4'-P-C4' energy: -33.608 flat angles P-C4'-P energy: -26.218 tors. eta vs tors. theta energy: -50.342 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -595.919723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.919723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.990563 (E_RNA) where: Base-Base interactions energy: -433.602 where: short stacking energy: -166.290 Base-Backbone interact. energy: -0.001 local terms energy: -162.387534 where: bonds (distance) C4'-P energy: -23.063 bonds (distance) P-C4' energy: -31.182 flat angles C4'-P-C4' energy: -33.923 flat angles P-C4'-P energy: -25.614 tors. eta vs tors. theta energy: -48.606 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -580.155029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.155029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.453715 (E_RNA) where: Base-Base interactions energy: -429.122 where: short stacking energy: -171.302 Base-Backbone interact. energy: -0.005 local terms energy: -151.326863 where: bonds (distance) C4'-P energy: -25.805 bonds (distance) P-C4' energy: -25.167 flat angles C4'-P-C4' energy: -26.452 flat angles P-C4'-P energy: -22.680 tors. eta vs tors. theta energy: -51.224 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: 9 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -574.200995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.200995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.359030 (E_RNA) where: Base-Base interactions energy: -422.488 where: short stacking energy: -161.576 Base-Backbone interact. energy: 0.380 local terms energy: -152.250971 where: bonds (distance) C4'-P energy: -24.755 bonds (distance) P-C4' energy: -26.648 flat angles C4'-P-C4' energy: -27.598 flat angles P-C4'-P energy: -22.093 tors. eta vs tors. theta energy: -51.157 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: 241 Temperature: 1.100000 Total energy: -564.892504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.892504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.326385 (E_RNA) where: Base-Base interactions energy: -417.717 where: short stacking energy: -163.047 Base-Backbone interact. energy: 0.389 local terms energy: -147.998678 where: bonds (distance) C4'-P energy: -22.104 bonds (distance) P-C4' energy: -27.845 flat angles C4'-P-C4' energy: -26.794 flat angles P-C4'-P energy: -22.491 tors. eta vs tors. theta energy: -48.765 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: 6, replica: 6 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -555.268450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.268450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.534917 (E_RNA) where: Base-Base interactions energy: -413.486 where: short stacking energy: -159.896 Base-Backbone interact. energy: -0.001 local terms energy: -142.047521 where: bonds (distance) C4'-P energy: -26.414 bonds (distance) P-C4' energy: -23.055 flat angles C4'-P-C4' energy: -28.894 flat angles P-C4'-P energy: -19.368 tors. eta vs tors. theta energy: -44.317 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -557.799364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.799364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.317922 (E_RNA) where: Base-Base interactions energy: -410.519 where: short stacking energy: -155.079 Base-Backbone interact. energy: -0.008 local terms energy: -148.964066 where: bonds (distance) C4'-P energy: -18.338 bonds (distance) P-C4' energy: -26.094 flat angles C4'-P-C4' energy: -30.254 flat angles P-C4'-P energy: -24.088 tors. eta vs tors. theta energy: -50.191 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.173 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -533.583923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.583923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.270525 (E_RNA) where: Base-Base interactions energy: -397.332 where: short stacking energy: -156.777 Base-Backbone interact. energy: -0.003 local terms energy: -138.311597 where: bonds (distance) C4'-P energy: -25.934 bonds (distance) P-C4' energy: -10.740 flat angles C4'-P-C4' energy: -31.780 flat angles P-C4'-P energy: -21.628 tors. eta vs tors. theta energy: -48.229 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.376 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -541.737218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.737218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.362067 (E_RNA) where: Base-Base interactions energy: -401.571 where: short stacking energy: -149.863 Base-Backbone interact. energy: -0.007 local terms energy: -140.784024 where: bonds (distance) C4'-P energy: -13.752 bonds (distance) P-C4' energy: -26.201 flat angles C4'-P-C4' energy: -28.558 flat angles P-C4'-P energy: -21.889 tors. eta vs tors. theta energy: -50.383 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: 10, replica: 3 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -446.608424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.608424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.425611 (E_RNA) where: Base-Base interactions energy: -341.683 where: short stacking energy: -135.125 Base-Backbone interact. energy: -1.388 local terms energy: -131.354213 where: bonds (distance) C4'-P energy: -23.498 bonds (distance) P-C4' energy: -19.604 flat angles C4'-P-C4' energy: -29.410 flat angles P-C4'-P energy: -20.642 tors. eta vs tors. theta energy: -38.200 Dist. restrs. and SS energy: 27.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -594.535183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.535183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.785956 (E_RNA) where: Base-Base interactions energy: -429.482 where: short stacking energy: -168.005 Base-Backbone interact. energy: -0.211 local terms energy: -165.092226 where: bonds (distance) C4'-P energy: -30.814 bonds (distance) P-C4' energy: -28.188 flat angles C4'-P-C4' energy: -31.539 flat angles P-C4'-P energy: -22.690 tors. eta vs tors. theta energy: -51.861 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: 7 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -594.752486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.752486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.935138 (E_RNA) where: Base-Base interactions energy: -440.270 where: short stacking energy: -171.809 Base-Backbone interact. energy: -0.042 local terms energy: -154.622631 where: bonds (distance) C4'-P energy: -25.610 bonds (distance) P-C4' energy: -28.553 flat angles C4'-P-C4' energy: -26.141 flat angles P-C4'-P energy: -24.188 tors. eta vs tors. theta energy: -50.131 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: 9 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -571.132823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.132823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.350853 (E_RNA) where: Base-Base interactions energy: -428.230 where: short stacking energy: -166.097 Base-Backbone interact. energy: -0.003 local terms energy: -143.118024 where: bonds (distance) C4'-P energy: -25.537 bonds (distance) P-C4' energy: -22.853 flat angles C4'-P-C4' energy: -27.133 flat angles P-C4'-P energy: -19.804 tors. eta vs tors. theta energy: -47.791 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -580.709774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.709774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.993601 (E_RNA) where: Base-Base interactions energy: -417.824 where: short stacking energy: -159.517 Base-Backbone interact. energy: -0.002 local terms energy: -163.166868 where: bonds (distance) C4'-P energy: -33.885 bonds (distance) P-C4' energy: -26.600 flat angles C4'-P-C4' energy: -31.101 flat angles P-C4'-P energy: -21.693 tors. eta vs tors. theta energy: -49.888 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: 242 Temperature: 1.100000 Total energy: -555.457629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.457629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.921367 (E_RNA) where: Base-Base interactions energy: -399.889 where: short stacking energy: -151.131 Base-Backbone interact. energy: -0.012 local terms energy: -156.021093 where: bonds (distance) C4'-P energy: -26.915 bonds (distance) P-C4' energy: -26.892 flat angles C4'-P-C4' energy: -31.217 flat angles P-C4'-P energy: -24.502 tors. eta vs tors. theta energy: -46.494 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: 1 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -545.594867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.594867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.732008 (E_RNA) where: Base-Base interactions energy: -401.041 where: short stacking energy: -155.515 Base-Backbone interact. energy: -0.006 local terms energy: -145.168433 where: bonds (distance) C4'-P energy: -20.467 bonds (distance) P-C4' energy: -29.053 flat angles C4'-P-C4' energy: -25.704 flat angles P-C4'-P energy: -24.888 tors. eta vs tors. theta energy: -45.057 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.484 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -554.859731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.859731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.340592 (E_RNA) where: Base-Base interactions energy: -402.644 where: short stacking energy: -161.900 Base-Backbone interact. energy: -0.005 local terms energy: -152.691614 where: bonds (distance) C4'-P energy: -29.058 bonds (distance) P-C4' energy: -27.135 flat angles C4'-P-C4' energy: -26.243 flat angles P-C4'-P energy: -21.138 tors. eta vs tors. theta energy: -49.118 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -550.463269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.463269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.610886 (E_RNA) where: Base-Base interactions energy: -400.822 where: short stacking energy: -152.012 Base-Backbone interact. energy: -0.002 local terms energy: -149.787346 where: bonds (distance) C4'-P energy: -22.506 bonds (distance) P-C4' energy: -25.060 flat angles C4'-P-C4' energy: -32.167 flat angles P-C4'-P energy: -20.363 tors. eta vs tors. theta energy: -49.691 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -539.161315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.161315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.501032 (E_RNA) where: Base-Base interactions energy: -394.128 where: short stacking energy: -151.582 Base-Backbone interact. energy: -0.004 local terms energy: -145.369140 where: bonds (distance) C4'-P energy: -22.098 bonds (distance) P-C4' energy: -25.198 flat angles C4'-P-C4' energy: -31.141 flat angles P-C4'-P energy: -19.473 tors. eta vs tors. theta energy: -47.459 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -453.454222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.454222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.874435 (E_RNA) where: Base-Base interactions energy: -354.864 where: short stacking energy: -137.045 Base-Backbone interact. energy: -0.043 local terms energy: -122.968214 where: bonds (distance) C4'-P energy: -18.725 bonds (distance) P-C4' energy: -23.879 flat angles C4'-P-C4' energy: -29.145 flat angles P-C4'-P energy: -11.850 tors. eta vs tors. theta energy: -39.369 Dist. restrs. and SS energy: 24.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -589.747247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.747247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.076579 (E_RNA) where: Base-Base interactions energy: -433.636 where: short stacking energy: -164.185 Base-Backbone interact. energy: -0.116 local terms energy: -156.324336 where: bonds (distance) C4'-P energy: -24.755 bonds (distance) P-C4' energy: -28.993 flat angles C4'-P-C4' energy: -30.035 flat angles P-C4'-P energy: -22.486 tors. eta vs tors. theta energy: -50.055 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -575.563960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.563960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.773918 (E_RNA) where: Base-Base interactions energy: -418.687 where: short stacking energy: -160.790 Base-Backbone interact. energy: -0.002 local terms energy: -157.084379 where: bonds (distance) C4'-P energy: -26.594 bonds (distance) P-C4' energy: -25.369 flat angles C4'-P-C4' energy: -32.700 flat angles P-C4'-P energy: -25.322 tors. eta vs tors. theta energy: -47.100 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: 7 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -587.114059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.114059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.363534 (E_RNA) where: Base-Base interactions energy: -428.883 where: short stacking energy: -161.174 Base-Backbone interact. energy: -0.001 local terms energy: -158.479368 where: bonds (distance) C4'-P energy: -25.505 bonds (distance) P-C4' energy: -26.489 flat angles C4'-P-C4' energy: -31.280 flat angles P-C4'-P energy: -24.770 tors. eta vs tors. theta energy: -50.434 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: 10 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -575.709322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.709322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.900125 (E_RNA) where: Base-Base interactions energy: -416.065 where: short stacking energy: -161.488 Base-Backbone interact. energy: -0.001 local terms energy: -159.833578 where: bonds (distance) C4'-P energy: -30.145 bonds (distance) P-C4' energy: -29.710 flat angles C4'-P-C4' energy: -30.721 flat angles P-C4'-P energy: -17.338 tors. eta vs tors. theta energy: -51.920 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: 6 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -563.600033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.600033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.032953 (E_RNA) where: Base-Base interactions energy: -408.299 where: short stacking energy: -156.716 Base-Backbone interact. energy: -0.213 local terms energy: -155.521472 where: bonds (distance) C4'-P energy: -22.587 bonds (distance) P-C4' energy: -31.932 flat angles C4'-P-C4' energy: -30.347 flat angles P-C4'-P energy: -20.653 tors. eta vs tors. theta energy: -50.003 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: 1 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -547.466264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.466264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.913513 (E_RNA) where: Base-Base interactions energy: -398.081 where: short stacking energy: -152.118 Base-Backbone interact. energy: -0.001 local terms energy: -151.744904 where: bonds (distance) C4'-P energy: -20.092 bonds (distance) P-C4' energy: -29.085 flat angles C4'-P-C4' energy: -32.957 flat angles P-C4'-P energy: -20.345 tors. eta vs tors. theta energy: -49.266 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.913 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -550.339319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.339319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.668938 (E_RNA) where: Base-Base interactions energy: -396.399 where: short stacking energy: -151.067 Base-Backbone interact. energy: -0.002 local terms energy: -154.577719 where: bonds (distance) C4'-P energy: -21.830 bonds (distance) P-C4' energy: -27.252 flat angles C4'-P-C4' energy: -32.466 flat angles P-C4'-P energy: -22.939 tors. eta vs tors. theta energy: -50.091 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -557.311363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.311363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.914098 (E_RNA) where: Base-Base interactions energy: -408.763 where: short stacking energy: -155.547 Base-Backbone interact. energy: -0.002 local terms energy: -149.922931 where: bonds (distance) C4'-P energy: -22.373 bonds (distance) P-C4' energy: -23.545 flat angles C4'-P-C4' energy: -29.730 flat angles P-C4'-P energy: -24.436 tors. eta vs tors. theta energy: -49.838 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.774 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -540.430683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.430683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.561148 (E_RNA) where: Base-Base interactions energy: -403.865 where: short stacking energy: -149.289 Base-Backbone interact. energy: -0.042 local terms energy: -136.654092 where: bonds (distance) C4'-P energy: -16.038 bonds (distance) P-C4' energy: -22.116 flat angles C4'-P-C4' energy: -29.479 flat angles P-C4'-P energy: -19.635 tors. eta vs tors. theta energy: -49.386 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -455.718153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.718153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.792589 (E_RNA) where: Base-Base interactions energy: -351.924 where: short stacking energy: -139.743 Base-Backbone interact. energy: -0.446 local terms energy: -128.422244 where: bonds (distance) C4'-P energy: -18.381 bonds (distance) P-C4' energy: -22.378 flat angles C4'-P-C4' energy: -25.212 flat angles P-C4'-P energy: -18.204 tors. eta vs tors. theta energy: -44.246 Dist. restrs. and SS energy: 25.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -593.439365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.439365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.763940 (E_RNA) where: Base-Base interactions energy: -428.393 where: short stacking energy: -168.064 Base-Backbone interact. energy: -0.000 local terms energy: -165.370305 where: bonds (distance) C4'-P energy: -30.874 bonds (distance) P-C4' energy: -25.508 flat angles C4'-P-C4' energy: -31.604 flat angles P-C4'-P energy: -25.961 tors. eta vs tors. theta energy: -51.423 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: 2, replica: 9 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -595.526798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.526798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.866225 (E_RNA) where: Base-Base interactions energy: -430.645 where: short stacking energy: -165.165 Base-Backbone interact. energy: -0.003 local terms energy: -165.218421 where: bonds (distance) C4'-P energy: -27.208 bonds (distance) P-C4' energy: -28.028 flat angles C4'-P-C4' energy: -36.653 flat angles P-C4'-P energy: -22.814 tors. eta vs tors. theta energy: -50.514 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -579.405570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.405570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.998375 (E_RNA) where: Base-Base interactions energy: -417.967 where: short stacking energy: -162.640 Base-Backbone interact. energy: -0.001 local terms energy: -162.030423 where: bonds (distance) C4'-P energy: -26.153 bonds (distance) P-C4' energy: -32.512 flat angles C4'-P-C4' energy: -31.642 flat angles P-C4'-P energy: -23.911 tors. eta vs tors. theta energy: -47.814 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -584.741455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.741455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.342755 (E_RNA) where: Base-Base interactions energy: -416.731 where: short stacking energy: -165.854 Base-Backbone interact. energy: -0.003 local terms energy: -168.608643 where: bonds (distance) C4'-P energy: -27.212 bonds (distance) P-C4' energy: -25.648 flat angles C4'-P-C4' energy: -35.458 flat angles P-C4'-P energy: -28.315 tors. eta vs tors. theta energy: -51.976 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: 5, replica: 1 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -563.152580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.152580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.583971 (E_RNA) where: Base-Base interactions energy: -421.604 where: short stacking energy: -162.204 Base-Backbone interact. energy: -0.149 local terms energy: -141.831005 where: bonds (distance) C4'-P energy: -28.963 bonds (distance) P-C4' energy: -16.240 flat angles C4'-P-C4' energy: -27.685 flat angles P-C4'-P energy: -21.479 tors. eta vs tors. theta energy: -47.464 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -565.507585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.507585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.842494 (E_RNA) where: Base-Base interactions energy: -412.957 where: short stacking energy: -159.014 Base-Backbone interact. energy: -0.002 local terms energy: -152.883557 where: bonds (distance) C4'-P energy: -27.613 bonds (distance) P-C4' energy: -21.134 flat angles C4'-P-C4' energy: -32.756 flat angles P-C4'-P energy: -24.267 tors. eta vs tors. theta energy: -47.114 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -562.059511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.059511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.469823 (E_RNA) where: Base-Base interactions energy: -415.454 where: short stacking energy: -162.476 Base-Backbone interact. energy: -0.017 local terms energy: -146.999191 where: bonds (distance) C4'-P energy: -22.369 bonds (distance) P-C4' energy: -25.233 flat angles C4'-P-C4' energy: -30.950 flat angles P-C4'-P energy: -19.715 tors. eta vs tors. theta energy: -48.732 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -552.225475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.225475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.418958 (E_RNA) where: Base-Base interactions energy: -416.052 where: short stacking energy: -159.298 Base-Backbone interact. energy: -0.014 local terms energy: -137.631797 where: bonds (distance) C4'-P energy: -13.564 bonds (distance) P-C4' energy: -27.554 flat angles C4'-P-C4' energy: -27.040 flat angles P-C4'-P energy: -19.730 tors. eta vs tors. theta energy: -49.744 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.279 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -549.253088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.253088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.515403 (E_RNA) where: Base-Base interactions energy: -404.427 where: short stacking energy: -149.915 Base-Backbone interact. energy: -0.010 local terms energy: -147.023833 where: bonds (distance) C4'-P energy: -22.687 bonds (distance) P-C4' energy: -22.927 flat angles C4'-P-C4' energy: -27.221 flat angles P-C4'-P energy: -24.579 tors. eta vs tors. theta energy: -49.610 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.945 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -475.946496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.946496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.546555 (E_RNA) where: Base-Base interactions energy: -369.241 where: short stacking energy: -143.774 Base-Backbone interact. energy: -0.022 local terms energy: -130.283834 where: bonds (distance) C4'-P energy: -19.652 bonds (distance) P-C4' energy: -18.483 flat angles C4'-P-C4' energy: -29.539 flat angles P-C4'-P energy: -19.307 tors. eta vs tors. theta energy: -43.304 Dist. restrs. and SS energy: 23.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -590.371091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.371091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.561871 (E_RNA) where: Base-Base interactions energy: -427.192 where: short stacking energy: -165.216 Base-Backbone interact. energy: -0.290 local terms energy: -163.079254 where: bonds (distance) C4'-P energy: -29.976 bonds (distance) P-C4' energy: -30.847 flat angles C4'-P-C4' energy: -29.475 flat angles P-C4'-P energy: -23.224 tors. eta vs tors. theta energy: -49.557 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: 10 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -596.496773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.496773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.634060 (E_RNA) where: Base-Base interactions energy: -434.640 where: short stacking energy: -166.316 Base-Backbone interact. energy: -0.001 local terms energy: -161.993255 where: bonds (distance) C4'-P energy: -26.997 bonds (distance) P-C4' energy: -29.381 flat angles C4'-P-C4' energy: -33.258 flat angles P-C4'-P energy: -22.117 tors. eta vs tors. theta energy: -50.240 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: 9 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -588.916160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.916160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.237903 (E_RNA) where: Base-Base interactions energy: -429.443 where: short stacking energy: -164.160 Base-Backbone interact. energy: -0.000 local terms energy: -159.795067 where: bonds (distance) C4'-P energy: -23.841 bonds (distance) P-C4' energy: -28.047 flat angles C4'-P-C4' energy: -33.698 flat angles P-C4'-P energy: -25.726 tors. eta vs tors. theta energy: -48.482 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -568.358324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.358324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.851770 (E_RNA) where: Base-Base interactions energy: -413.117 where: short stacking energy: -161.510 Base-Backbone interact. energy: -0.001 local terms energy: -155.734060 where: bonds (distance) C4'-P energy: -27.836 bonds (distance) P-C4' energy: -29.229 flat angles C4'-P-C4' energy: -29.652 flat angles P-C4'-P energy: -19.886 tors. eta vs tors. theta energy: -49.131 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -573.390737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.390737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.617587 (E_RNA) where: Base-Base interactions energy: -413.053 where: short stacking energy: -155.349 Base-Backbone interact. energy: -0.575 local terms energy: -159.989983 where: bonds (distance) C4'-P energy: -26.445 bonds (distance) P-C4' energy: -30.442 flat angles C4'-P-C4' energy: -32.042 flat angles P-C4'-P energy: -23.473 tors. eta vs tors. theta energy: -47.589 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: 6 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -567.111149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.111149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.344020 (E_RNA) where: Base-Base interactions energy: -415.848 where: short stacking energy: -159.587 Base-Backbone interact. energy: -0.011 local terms energy: -151.485755 where: bonds (distance) C4'-P energy: -28.436 bonds (distance) P-C4' energy: -19.501 flat angles C4'-P-C4' energy: -28.621 flat angles P-C4'-P energy: -25.403 tors. eta vs tors. theta energy: -49.524 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -565.011495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.011495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.113744 (E_RNA) where: Base-Base interactions energy: -412.480 where: short stacking energy: -162.170 Base-Backbone interact. energy: -0.007 local terms energy: -152.627136 where: bonds (distance) C4'-P energy: -18.902 bonds (distance) P-C4' energy: -34.896 flat angles C4'-P-C4' energy: -27.676 flat angles P-C4'-P energy: -22.688 tors. eta vs tors. theta energy: -48.465 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: 5 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -549.850075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.850075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.870683 (E_RNA) where: Base-Base interactions energy: -409.445 where: short stacking energy: -153.808 Base-Backbone interact. energy: -0.162 local terms energy: -140.846062 where: bonds (distance) C4'-P energy: -22.555 bonds (distance) P-C4' energy: -19.430 flat angles C4'-P-C4' energy: -27.169 flat angles P-C4'-P energy: -22.294 tors. eta vs tors. theta energy: -49.397 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.583 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -528.010165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.010165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.615215 (E_RNA) where: Base-Base interactions energy: -393.270 where: short stacking energy: -147.458 Base-Backbone interact. energy: -0.017 local terms energy: -136.106778 where: bonds (distance) C4'-P energy: -22.353 bonds (distance) P-C4' energy: -21.600 flat angles C4'-P-C4' energy: -27.893 flat angles P-C4'-P energy: -19.926 tors. eta vs tors. theta energy: -44.334 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.779 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -466.121555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.121555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.011892 (E_RNA) where: Base-Base interactions energy: -353.174 where: short stacking energy: -126.921 Base-Backbone interact. energy: 0.065 local terms energy: -136.747230 where: bonds (distance) C4'-P energy: -20.659 bonds (distance) P-C4' energy: -27.170 flat angles C4'-P-C4' energy: -26.663 flat angles P-C4'-P energy: -20.478 tors. eta vs tors. theta energy: -41.777 Dist. restrs. and SS energy: 22.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.844 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -598.012088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.012088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.482490 (E_RNA) where: Base-Base interactions energy: -431.015 where: short stacking energy: -168.647 Base-Backbone interact. energy: -0.007 local terms energy: -167.460284 where: bonds (distance) C4'-P energy: -33.917 bonds (distance) P-C4' energy: -28.758 flat angles C4'-P-C4' energy: -33.143 flat angles P-C4'-P energy: -21.270 tors. eta vs tors. theta energy: -50.372 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -588.356452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.356452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.853809 (E_RNA) where: Base-Base interactions energy: -429.557 where: short stacking energy: -168.730 Base-Backbone interact. energy: -0.240 local terms energy: -159.057586 where: bonds (distance) C4'-P energy: -29.485 bonds (distance) P-C4' energy: -28.650 flat angles C4'-P-C4' energy: -26.493 flat angles P-C4'-P energy: -26.777 tors. eta vs tors. theta energy: -47.654 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -580.164972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.164972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.588720 (E_RNA) where: Base-Base interactions energy: -427.204 where: short stacking energy: -165.434 Base-Backbone interact. energy: -0.402 local terms energy: -152.983180 where: bonds (distance) C4'-P energy: -29.098 bonds (distance) P-C4' energy: -26.988 flat angles C4'-P-C4' energy: -26.347 flat angles P-C4'-P energy: -22.349 tors. eta vs tors. theta energy: -48.201 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: 1 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -574.868886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.868886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.058135 (E_RNA) where: Base-Base interactions energy: -415.489 where: short stacking energy: -158.706 Base-Backbone interact. energy: -0.002 local terms energy: -159.566445 where: bonds (distance) C4'-P energy: -24.739 bonds (distance) P-C4' energy: -28.484 flat angles C4'-P-C4' energy: -31.130 flat angles P-C4'-P energy: -26.655 tors. eta vs tors. theta energy: -48.559 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -580.465280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.465280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.646088 (E_RNA) where: Base-Base interactions energy: -423.071 where: short stacking energy: -161.258 Base-Backbone interact. energy: -0.001 local terms energy: -158.043067 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -32.003 flat angles C4'-P-C4' energy: -29.697 flat angles P-C4'-P energy: -25.079 tors. eta vs tors. theta energy: -49.057 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.470 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -561.160751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.160751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.406969 (E_RNA) where: Base-Base interactions energy: -417.585 where: short stacking energy: -159.360 Base-Backbone interact. energy: -0.004 local terms energy: -143.818756 where: bonds (distance) C4'-P energy: -22.687 bonds (distance) P-C4' energy: -27.787 flat angles C4'-P-C4' energy: -26.336 flat angles P-C4'-P energy: -19.191 tors. eta vs tors. theta energy: -47.817 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -557.872206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.872206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.114168 (E_RNA) where: Base-Base interactions energy: -400.486 where: short stacking energy: -149.863 Base-Backbone interact. energy: -0.009 local terms energy: -158.693885 where: bonds (distance) C4'-P energy: -21.521 bonds (distance) P-C4' energy: -30.385 flat angles C4'-P-C4' energy: -33.846 flat angles P-C4'-P energy: -24.749 tors. eta vs tors. theta energy: -48.193 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.074 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -556.410901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.410901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.589031 (E_RNA) where: Base-Base interactions energy: -406.451 where: short stacking energy: -153.115 Base-Backbone interact. energy: -0.052 local terms energy: -150.086592 where: bonds (distance) C4'-P energy: -23.240 bonds (distance) P-C4' energy: -26.333 flat angles C4'-P-C4' energy: -27.110 flat angles P-C4'-P energy: -22.143 tors. eta vs tors. theta energy: -51.260 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -550.420980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.420980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.912356 (E_RNA) where: Base-Base interactions energy: -407.516 where: short stacking energy: -155.157 Base-Backbone interact. energy: -0.005 local terms energy: -145.239728 where: bonds (distance) C4'-P energy: -21.386 bonds (distance) P-C4' energy: -33.219 flat angles C4'-P-C4' energy: -23.058 flat angles P-C4'-P energy: -19.994 tors. eta vs tors. theta energy: -47.584 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.848 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -470.242808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.242808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.756344 (E_RNA) where: Base-Base interactions energy: -361.373 where: short stacking energy: -133.457 Base-Backbone interact. energy: -0.053 local terms energy: -130.330163 where: bonds (distance) C4'-P energy: -25.149 bonds (distance) P-C4' energy: -16.441 flat angles C4'-P-C4' energy: -30.020 flat angles P-C4'-P energy: -15.258 tors. eta vs tors. theta energy: -43.462 Dist. restrs. and SS energy: 21.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -591.396965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.396965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.879717 (E_RNA) where: Base-Base interactions energy: -432.599 where: short stacking energy: -164.521 Base-Backbone interact. energy: -0.002 local terms energy: -159.278594 where: bonds (distance) C4'-P energy: -28.597 bonds (distance) P-C4' energy: -29.931 flat angles C4'-P-C4' energy: -29.968 flat angles P-C4'-P energy: -21.777 tors. eta vs tors. theta energy: -49.005 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -594.066502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.066502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.213983 (E_RNA) where: Base-Base interactions energy: -430.485 where: short stacking energy: -168.365 Base-Backbone interact. energy: -0.291 local terms energy: -163.437829 where: bonds (distance) C4'-P energy: -26.330 bonds (distance) P-C4' energy: -29.745 flat angles C4'-P-C4' energy: -30.944 flat angles P-C4'-P energy: -27.028 tors. eta vs tors. theta energy: -49.392 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -580.753346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.753346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.981765 (E_RNA) where: Base-Base interactions energy: -416.802 where: short stacking energy: -161.182 Base-Backbone interact. energy: -0.001 local terms energy: -164.179688 where: bonds (distance) C4'-P energy: -29.233 bonds (distance) P-C4' energy: -28.060 flat angles C4'-P-C4' energy: -30.877 flat angles P-C4'-P energy: -24.912 tors. eta vs tors. theta energy: -51.098 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: 247 Temperature: 1.050000 Total energy: -578.841417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.841417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.095622 (E_RNA) where: Base-Base interactions energy: -425.796 where: short stacking energy: -161.425 Base-Backbone interact. energy: -0.000 local terms energy: -153.299401 where: bonds (distance) C4'-P energy: -26.006 bonds (distance) P-C4' energy: -23.324 flat angles C4'-P-C4' energy: -27.215 flat angles P-C4'-P energy: -25.520 tors. eta vs tors. theta energy: -51.235 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: 247 Temperature: 1.100000 Total energy: -564.804573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.804573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.062181 (E_RNA) where: Base-Base interactions energy: -408.631 where: short stacking energy: -155.275 Base-Backbone interact. energy: -0.001 local terms energy: -156.652575 where: bonds (distance) C4'-P energy: -21.227 bonds (distance) P-C4' energy: -31.326 flat angles C4'-P-C4' energy: -31.321 flat angles P-C4'-P energy: -22.723 tors. eta vs tors. theta energy: -50.056 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -562.203710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.203710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.649521 (E_RNA) where: Base-Base interactions energy: -418.567 where: short stacking energy: -163.186 Base-Backbone interact. energy: -0.000 local terms energy: -144.246858 where: bonds (distance) C4'-P energy: -21.196 bonds (distance) P-C4' energy: -24.180 flat angles C4'-P-C4' energy: -32.415 flat angles P-C4'-P energy: -17.533 tors. eta vs tors. theta energy: -48.922 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -558.276694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.276694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.909401 (E_RNA) where: Base-Base interactions energy: -408.748 where: short stacking energy: -156.572 Base-Backbone interact. energy: -0.041 local terms energy: -150.120244 where: bonds (distance) C4'-P energy: -18.229 bonds (distance) P-C4' energy: -25.676 flat angles C4'-P-C4' energy: -31.188 flat angles P-C4'-P energy: -25.253 tors. eta vs tors. theta energy: -49.774 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -538.446680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.446680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.813006 (E_RNA) where: Base-Base interactions energy: -401.585 where: short stacking energy: -152.206 Base-Backbone interact. energy: -0.003 local terms energy: -138.225447 where: bonds (distance) C4'-P energy: -15.144 bonds (distance) P-C4' energy: -29.660 flat angles C4'-P-C4' energy: -25.643 flat angles P-C4'-P energy: -19.148 tors. eta vs tors. theta energy: -48.631 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: 9, replica: 2 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -538.394465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.394465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.224554 (E_RNA) where: Base-Base interactions energy: -394.546 where: short stacking energy: -146.073 Base-Backbone interact. energy: -0.002 local terms energy: -144.676057 where: bonds (distance) C4'-P energy: -23.295 bonds (distance) P-C4' energy: -20.002 flat angles C4'-P-C4' energy: -28.522 flat angles P-C4'-P energy: -25.569 tors. eta vs tors. theta energy: -47.288 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -473.143868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.143868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.379117 (E_RNA) where: Base-Base interactions energy: -357.885 where: short stacking energy: -142.815 Base-Backbone interact. energy: -0.023 local terms energy: -141.470944 where: bonds (distance) C4'-P energy: -28.218 bonds (distance) P-C4' energy: -20.225 flat angles C4'-P-C4' energy: -27.127 flat angles P-C4'-P energy: -19.462 tors. eta vs tors. theta energy: -46.438 Dist. restrs. and SS energy: 26.235 (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: 4 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -592.395372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.395372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.535459 (E_RNA) where: Base-Base interactions energy: -430.372 where: short stacking energy: -165.641 Base-Backbone interact. energy: -0.003 local terms energy: -162.160495 where: bonds (distance) C4'-P energy: -27.551 bonds (distance) P-C4' energy: -25.099 flat angles C4'-P-C4' energy: -32.827 flat angles P-C4'-P energy: -27.055 tors. eta vs tors. theta energy: -49.629 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: 10 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -584.315133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.315133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.543477 (E_RNA) where: Base-Base interactions energy: -431.043 where: short stacking energy: -166.002 Base-Backbone interact. energy: -0.652 local terms energy: -152.848422 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -24.034 flat angles C4'-P-C4' energy: -31.265 flat angles P-C4'-P energy: -24.132 tors. eta vs tors. theta energy: -48.983 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -584.927491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.927491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.139208 (E_RNA) where: Base-Base interactions energy: -419.063 where: short stacking energy: -160.580 Base-Backbone interact. energy: -0.000 local terms energy: -167.596296 where: bonds (distance) C4'-P energy: -28.836 bonds (distance) P-C4' energy: -26.871 flat angles C4'-P-C4' energy: -36.880 flat angles P-C4'-P energy: -23.272 tors. eta vs tors. theta energy: -51.737 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.521 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -567.419588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.419588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.583035 (E_RNA) where: Base-Base interactions energy: -427.333 where: short stacking energy: -162.270 Base-Backbone interact. energy: -0.002 local terms energy: -140.247838 where: bonds (distance) C4'-P energy: -20.582 bonds (distance) P-C4' energy: -19.155 flat angles C4'-P-C4' energy: -28.953 flat angles P-C4'-P energy: -25.019 tors. eta vs tors. theta energy: -46.538 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -569.069161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.069161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.302852 (E_RNA) where: Base-Base interactions energy: -422.424 where: short stacking energy: -161.732 Base-Backbone interact. energy: -0.007 local terms energy: -147.338961 where: bonds (distance) C4'-P energy: -26.405 bonds (distance) P-C4' energy: -26.772 flat angles C4'-P-C4' energy: -26.810 flat angles P-C4'-P energy: -18.447 tors. eta vs tors. theta energy: -48.905 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.467 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -568.292283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.292283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.735917 (E_RNA) where: Base-Base interactions energy: -422.158 where: short stacking energy: -158.913 Base-Backbone interact. energy: -0.124 local terms energy: -146.454029 where: bonds (distance) C4'-P energy: -28.502 bonds (distance) P-C4' energy: -22.537 flat angles C4'-P-C4' energy: -22.643 flat angles P-C4'-P energy: -25.598 tors. eta vs tors. theta energy: -47.174 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -551.787508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.787508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.314627 (E_RNA) where: Base-Base interactions energy: -409.602 where: short stacking energy: -157.563 Base-Backbone interact. energy: -0.002 local terms energy: -142.710243 where: bonds (distance) C4'-P energy: -17.522 bonds (distance) P-C4' energy: -24.998 flat angles C4'-P-C4' energy: -30.768 flat angles P-C4'-P energy: -20.495 tors. eta vs tors. theta energy: -48.927 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -553.034869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.034869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.695593 (E_RNA) where: Base-Base interactions energy: -410.500 where: short stacking energy: -157.775 Base-Backbone interact. energy: -0.299 local terms energy: -142.896768 where: bonds (distance) C4'-P energy: -19.893 bonds (distance) P-C4' energy: -27.978 flat angles C4'-P-C4' energy: -30.324 flat angles P-C4'-P energy: -15.560 tors. eta vs tors. theta energy: -49.143 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -529.204808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.204808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.638868 (E_RNA) where: Base-Base interactions energy: -393.919 where: short stacking energy: -144.305 Base-Backbone interact. energy: 0.568 local terms energy: -141.393982 where: bonds (distance) C4'-P energy: -26.992 bonds (distance) P-C4' energy: -16.796 flat angles C4'-P-C4' energy: -33.585 flat angles P-C4'-P energy: -17.338 tors. eta vs tors. theta energy: -46.684 Dist. restrs. and SS energy: 4.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.107 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -480.294933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.294933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.026748 (E_RNA) where: Base-Base interactions energy: -369.055 where: short stacking energy: -144.327 Base-Backbone interact. energy: -0.002 local terms energy: -137.969890 where: bonds (distance) C4'-P energy: -17.770 bonds (distance) P-C4' energy: -21.417 flat angles C4'-P-C4' energy: -30.059 flat angles P-C4'-P energy: -24.364 tors. eta vs tors. theta energy: -44.360 Dist. restrs. and SS energy: 26.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -594.299925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.299925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.437851 (E_RNA) where: Base-Base interactions energy: -432.278 where: short stacking energy: -171.243 Base-Backbone interact. energy: -0.001 local terms energy: -162.158918 where: bonds (distance) C4'-P energy: -29.173 bonds (distance) P-C4' energy: -25.770 flat angles C4'-P-C4' energy: -30.919 flat angles P-C4'-P energy: -27.023 tors. eta vs tors. theta energy: -49.273 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: 6 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -594.102567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.102567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.259266 (E_RNA) where: Base-Base interactions energy: -432.854 where: short stacking energy: -167.033 Base-Backbone interact. energy: -0.003 local terms energy: -161.403183 where: bonds (distance) C4'-P energy: -28.068 bonds (distance) P-C4' energy: -22.011 flat angles C4'-P-C4' energy: -33.798 flat angles P-C4'-P energy: -26.578 tors. eta vs tors. theta energy: -50.948 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -584.046788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.046788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.081383 (E_RNA) where: Base-Base interactions energy: -419.140 where: short stacking energy: -156.554 Base-Backbone interact. energy: -0.000 local terms energy: -164.941153 where: bonds (distance) C4'-P energy: -28.043 bonds (distance) P-C4' energy: -29.953 flat angles C4'-P-C4' energy: -32.945 flat angles P-C4'-P energy: -27.574 tors. eta vs tors. theta energy: -46.426 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: 249 Temperature: 1.050000 Total energy: -575.753003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.753003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.010513 (E_RNA) where: Base-Base interactions energy: -423.813 where: short stacking energy: -163.549 Base-Backbone interact. energy: -0.002 local terms energy: -154.473704 where: bonds (distance) C4'-P energy: -27.414 bonds (distance) P-C4' energy: -25.931 flat angles C4'-P-C4' energy: -33.003 flat angles P-C4'-P energy: -17.633 tors. eta vs tors. theta energy: -50.492 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.278 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -561.196287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.196287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.573295 (E_RNA) where: Base-Base interactions energy: -422.425 where: short stacking energy: -163.552 Base-Backbone interact. energy: -0.001 local terms energy: -139.147091 where: bonds (distance) C4'-P energy: -19.680 bonds (distance) P-C4' energy: -18.713 flat angles C4'-P-C4' energy: -29.614 flat angles P-C4'-P energy: -21.771 tors. eta vs tors. theta energy: -49.368 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -559.258542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.258542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.980482 (E_RNA) where: Base-Base interactions energy: -413.590 where: short stacking energy: -155.948 Base-Backbone interact. energy: -0.001 local terms energy: -146.389902 where: bonds (distance) C4'-P energy: -17.706 bonds (distance) P-C4' energy: -24.535 flat angles C4'-P-C4' energy: -32.956 flat angles P-C4'-P energy: -24.663 tors. eta vs tors. theta energy: -46.530 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: 8 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -561.558936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.558936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.783749 (E_RNA) where: Base-Base interactions energy: -414.517 where: short stacking energy: -157.140 Base-Backbone interact. energy: -0.002 local terms energy: -148.165907 where: bonds (distance) C4'-P energy: -18.816 bonds (distance) P-C4' energy: -27.772 flat angles C4'-P-C4' energy: -31.852 flat angles P-C4'-P energy: -20.964 tors. eta vs tors. theta energy: -48.762 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.901 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -547.848140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.848140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.954036 (E_RNA) where: Base-Base interactions energy: -413.294 where: short stacking energy: -155.527 Base-Backbone interact. energy: -0.010 local terms energy: -134.650677 where: bonds (distance) C4'-P energy: -23.969 bonds (distance) P-C4' energy: -13.450 flat angles C4'-P-C4' energy: -27.951 flat angles P-C4'-P energy: -22.853 tors. eta vs tors. theta energy: -46.427 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -551.560104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.560104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.787857 (E_RNA) where: Base-Base interactions energy: -399.926 where: short stacking energy: -158.505 Base-Backbone interact. energy: -0.005 local terms energy: -152.856314 where: bonds (distance) C4'-P energy: -23.435 bonds (distance) P-C4' energy: -29.541 flat angles C4'-P-C4' energy: -29.490 flat angles P-C4'-P energy: -24.244 tors. eta vs tors. theta energy: -46.147 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: 3 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -451.132024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.132024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.496357 (E_RNA) where: Base-Base interactions energy: -353.998 where: short stacking energy: -144.749 Base-Backbone interact. energy: -0.124 local terms energy: -121.704162 where: bonds (distance) C4'-P energy: -20.741 bonds (distance) P-C4' energy: -20.354 flat angles C4'-P-C4' energy: -19.765 flat angles P-C4'-P energy: -15.763 tors. eta vs tors. theta energy: -45.081 Dist. restrs. and SS energy: 22.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.330 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -595.959032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.959032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.330050 (E_RNA) where: Base-Base interactions energy: -434.426 where: short stacking energy: -167.078 Base-Backbone interact. energy: -0.044 local terms energy: -161.859836 where: bonds (distance) C4'-P energy: -27.662 bonds (distance) P-C4' energy: -24.413 flat angles C4'-P-C4' energy: -34.997 flat angles P-C4'-P energy: -23.723 tors. eta vs tors. theta energy: -51.064 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: 6 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -595.122709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.122709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.349637 (E_RNA) where: Base-Base interactions energy: -430.683 where: short stacking energy: -166.997 Base-Backbone interact. energy: -0.042 local terms energy: -165.269623 where: bonds (distance) C4'-P energy: -32.621 bonds (distance) P-C4' energy: -28.894 flat angles C4'-P-C4' energy: -32.535 flat angles P-C4'-P energy: -22.397 tors. eta vs tors. theta energy: -48.823 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.645 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -589.732019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.732019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.104755 (E_RNA) where: Base-Base interactions energy: -425.266 where: short stacking energy: -163.966 Base-Backbone interact. energy: -0.000 local terms energy: -164.838041 where: bonds (distance) C4'-P energy: -30.967 bonds (distance) P-C4' energy: -30.162 flat angles C4'-P-C4' energy: -29.007 flat angles P-C4'-P energy: -24.572 tors. eta vs tors. theta energy: -50.130 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: 5 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -585.484058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.484058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.919258 (E_RNA) where: Base-Base interactions energy: -423.633 where: short stacking energy: -157.171 Base-Backbone interact. energy: -0.291 local terms energy: -161.995350 where: bonds (distance) C4'-P energy: -28.868 bonds (distance) P-C4' energy: -30.154 flat angles C4'-P-C4' energy: -28.298 flat angles P-C4'-P energy: -23.449 tors. eta vs tors. theta energy: -51.226 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -578.555764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.555764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.919763 (E_RNA) where: Base-Base interactions energy: -419.466 where: short stacking energy: -163.844 Base-Backbone interact. energy: -0.001 local terms energy: -159.453036 where: bonds (distance) C4'-P energy: -27.592 bonds (distance) P-C4' energy: -26.793 flat angles C4'-P-C4' energy: -31.264 flat angles P-C4'-P energy: -24.121 tors. eta vs tors. theta energy: -49.684 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: 9 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -559.408601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.408601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.114928 (E_RNA) where: Base-Base interactions energy: -411.249 where: short stacking energy: -156.586 Base-Backbone interact. energy: -0.001 local terms energy: -148.865204 where: bonds (distance) C4'-P energy: -27.336 bonds (distance) P-C4' energy: -22.880 flat angles C4'-P-C4' energy: -32.431 flat angles P-C4'-P energy: -16.734 tors. eta vs tors. theta energy: -49.484 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: 7, replica: 8 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -563.318331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.318331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.866288 (E_RNA) where: Base-Base interactions energy: -408.057 where: short stacking energy: -159.074 Base-Backbone interact. energy: -0.001 local terms energy: -155.808018 where: bonds (distance) C4'-P energy: -25.854 bonds (distance) P-C4' energy: -26.843 flat angles C4'-P-C4' energy: -30.150 flat angles P-C4'-P energy: -23.552 tors. eta vs tors. theta energy: -49.410 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: 7 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -548.277414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.277414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.527764 (E_RNA) where: Base-Base interactions energy: -411.658 where: short stacking energy: -159.072 Base-Backbone interact. energy: -0.005 local terms energy: -136.864718 where: bonds (distance) C4'-P energy: -20.081 bonds (distance) P-C4' energy: -23.547 flat angles C4'-P-C4' energy: -29.371 flat angles P-C4'-P energy: -14.085 tors. eta vs tors. theta energy: -49.780 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: 250 Temperature: 1.300000 Total energy: -544.994922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.994922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.508248 (E_RNA) where: Base-Base interactions energy: -403.689 where: short stacking energy: -151.159 Base-Backbone interact. energy: -0.123 local terms energy: -141.695795 where: bonds (distance) C4'-P energy: -24.661 bonds (distance) P-C4' energy: -24.158 flat angles C4'-P-C4' energy: -25.052 flat angles P-C4'-P energy: -21.109 tors. eta vs tors. theta energy: -46.716 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -456.740133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.740133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.869581 (E_RNA) where: Base-Base interactions energy: -365.513 where: short stacking energy: -135.170 Base-Backbone interact. energy: -0.122 local terms energy: -113.234870 where: bonds (distance) C4'-P energy: -12.700 bonds (distance) P-C4' energy: -20.962 flat angles C4'-P-C4' energy: -23.063 flat angles P-C4'-P energy: -14.398 tors. eta vs tors. theta energy: -42.112 Dist. restrs. and SS energy: 22.129 (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: 251 Temperature: 0.900000 Total energy: -595.692008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.692008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.828703 (E_RNA) where: Base-Base interactions energy: -429.259 where: short stacking energy: -166.695 Base-Backbone interact. energy: -0.010 local terms energy: -166.559303 where: bonds (distance) C4'-P energy: -27.806 bonds (distance) P-C4' energy: -30.633 flat angles C4'-P-C4' energy: -32.263 flat angles P-C4'-P energy: -24.260 tors. eta vs tors. theta energy: -51.598 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -584.759350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.759350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.870080 (E_RNA) where: Base-Base interactions energy: -428.544 where: short stacking energy: -163.314 Base-Backbone interact. energy: -0.002 local terms energy: -156.323422 where: bonds (distance) C4'-P energy: -21.990 bonds (distance) P-C4' energy: -28.531 flat angles C4'-P-C4' energy: -33.147 flat angles P-C4'-P energy: -22.823 tors. eta vs tors. theta energy: -49.832 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: 10 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -574.575025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.575025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.804929 (E_RNA) where: Base-Base interactions energy: -419.451 where: short stacking energy: -160.147 Base-Backbone interact. energy: -0.001 local terms energy: -155.352281 where: bonds (distance) C4'-P energy: -25.532 bonds (distance) P-C4' energy: -22.487 flat angles C4'-P-C4' energy: -33.216 flat angles P-C4'-P energy: -25.611 tors. eta vs tors. theta energy: -48.506 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -575.122556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.122556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.253404 (E_RNA) where: Base-Base interactions energy: -425.997 where: short stacking energy: -160.097 Base-Backbone interact. energy: -0.000 local terms energy: -149.256216 where: bonds (distance) C4'-P energy: -20.958 bonds (distance) P-C4' energy: -21.304 flat angles C4'-P-C4' energy: -32.240 flat angles P-C4'-P energy: -25.519 tors. eta vs tors. theta energy: -49.236 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: 5 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -570.424286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.424286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.827228 (E_RNA) where: Base-Base interactions energy: -412.517 where: short stacking energy: -157.581 Base-Backbone interact. energy: -0.001 local terms energy: -158.309828 where: bonds (distance) C4'-P energy: -24.373 bonds (distance) P-C4' energy: -26.451 flat angles C4'-P-C4' energy: -31.945 flat angles P-C4'-P energy: -25.206 tors. eta vs tors. theta energy: -50.336 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: 8 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -558.709866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.709866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.908126 (E_RNA) where: Base-Base interactions energy: -411.849 where: short stacking energy: -163.451 Base-Backbone interact. energy: -0.010 local terms energy: -147.594598 where: bonds (distance) C4'-P energy: -25.331 bonds (distance) P-C4' energy: -21.068 flat angles C4'-P-C4' energy: -31.545 flat angles P-C4'-P energy: -19.482 tors. eta vs tors. theta energy: -50.169 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.546 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -549.473943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.473943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.125063 (E_RNA) where: Base-Base interactions energy: -411.358 where: short stacking energy: -157.121 Base-Backbone interact. energy: -0.001 local terms energy: -142.233206 where: bonds (distance) C4'-P energy: -15.608 bonds (distance) P-C4' energy: -28.231 flat angles C4'-P-C4' energy: -28.549 flat angles P-C4'-P energy: -21.951 tors. eta vs tors. theta energy: -47.895 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.467 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -557.300910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.300910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.648930 (E_RNA) where: Base-Base interactions energy: -410.910 where: short stacking energy: -155.847 Base-Backbone interact. energy: -0.002 local terms energy: -146.737211 where: bonds (distance) C4'-P energy: -16.617 bonds (distance) P-C4' energy: -28.012 flat angles C4'-P-C4' energy: -30.485 flat angles P-C4'-P energy: -23.163 tors. eta vs tors. theta energy: -48.460 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: 7 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -536.568753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.568753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.047476 (E_RNA) where: Base-Base interactions energy: -397.700 where: short stacking energy: -156.616 Base-Backbone interact. energy: -0.001 local terms energy: -140.346833 where: bonds (distance) C4'-P energy: -22.538 bonds (distance) P-C4' energy: -27.414 flat angles C4'-P-C4' energy: -25.579 flat angles P-C4'-P energy: -17.889 tors. eta vs tors. theta energy: -46.927 Dist. restrs. and SS energy: 1.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -460.202633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.202633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.786062 (E_RNA) where: Base-Base interactions energy: -363.235 where: short stacking energy: -144.299 Base-Backbone interact. energy: 1.146 local terms energy: -123.484364 where: bonds (distance) C4'-P energy: -27.216 bonds (distance) P-C4' energy: -17.292 flat angles C4'-P-C4' energy: -22.828 flat angles P-C4'-P energy: -10.710 tors. eta vs tors. theta energy: -45.438 Dist. restrs. and SS energy: 24.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.788 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -599.669379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.669379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.701417 (E_RNA) where: Base-Base interactions energy: -429.040 where: short stacking energy: -167.053 Base-Backbone interact. energy: -0.124 local terms energy: -170.683454 where: bonds (distance) C4'-P energy: -31.156 bonds (distance) P-C4' energy: -31.469 flat angles C4'-P-C4' energy: -31.802 flat angles P-C4'-P energy: -26.393 tors. eta vs tors. theta energy: -49.864 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -587.275256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.275256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.609774 (E_RNA) where: Base-Base interactions energy: -431.709 where: short stacking energy: -167.925 Base-Backbone interact. energy: -0.004 local terms energy: -155.897373 where: bonds (distance) C4'-P energy: -28.588 bonds (distance) P-C4' energy: -23.593 flat angles C4'-P-C4' energy: -32.582 flat angles P-C4'-P energy: -22.554 tors. eta vs tors. theta energy: -48.580 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: 1 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -587.007078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.007078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.038713 (E_RNA) where: Base-Base interactions energy: -430.963 where: short stacking energy: -163.698 Base-Backbone interact. energy: -0.010 local terms energy: -156.065476 where: bonds (distance) C4'-P energy: -23.912 bonds (distance) P-C4' energy: -23.391 flat angles C4'-P-C4' energy: -31.303 flat angles P-C4'-P energy: -26.377 tors. eta vs tors. theta energy: -51.083 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: 4, replica: 10 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -565.787008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.787008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.901264 (E_RNA) where: Base-Base interactions energy: -418.319 where: short stacking energy: -162.466 Base-Backbone interact. energy: -0.002 local terms energy: -147.580165 where: bonds (distance) C4'-P energy: -20.126 bonds (distance) P-C4' energy: -20.504 flat angles C4'-P-C4' energy: -34.536 flat angles P-C4'-P energy: -23.935 tors. eta vs tors. theta energy: -48.479 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -573.970414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.970414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.283050 (E_RNA) where: Base-Base interactions energy: -419.840 where: short stacking energy: -159.598 Base-Backbone interact. energy: -0.002 local terms energy: -154.440798 where: bonds (distance) C4'-P energy: -26.045 bonds (distance) P-C4' energy: -29.220 flat angles C4'-P-C4' energy: -27.018 flat angles P-C4'-P energy: -22.351 tors. eta vs tors. theta energy: -49.807 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: 6, replica: 5 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -559.481022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.481022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.822711 (E_RNA) where: Base-Base interactions energy: -417.211 where: short stacking energy: -158.846 Base-Backbone interact. energy: -0.001 local terms energy: -144.279343 where: bonds (distance) C4'-P energy: -22.145 bonds (distance) P-C4' energy: -25.072 flat angles C4'-P-C4' energy: -31.319 flat angles P-C4'-P energy: -19.992 tors. eta vs tors. theta energy: -45.752 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.668 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -560.083974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.083974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.225125 (E_RNA) where: Base-Base interactions energy: -415.752 where: short stacking energy: -155.129 Base-Backbone interact. energy: -0.001 local terms energy: -144.472171 where: bonds (distance) C4'-P energy: -30.946 bonds (distance) P-C4' energy: -22.214 flat angles C4'-P-C4' energy: -23.217 flat angles P-C4'-P energy: -18.525 tors. eta vs tors. theta energy: -49.571 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -537.431297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.431297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.904963 (E_RNA) where: Base-Base interactions energy: -393.798 where: short stacking energy: -148.104 Base-Backbone interact. energy: -0.006 local terms energy: -146.469689 where: bonds (distance) C4'-P energy: -16.960 bonds (distance) P-C4' energy: -30.122 flat angles C4'-P-C4' energy: -31.828 flat angles P-C4'-P energy: -19.061 tors. eta vs tors. theta energy: -48.499 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.369 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -538.343473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.343473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.791654 (E_RNA) where: Base-Base interactions energy: -395.581 where: short stacking energy: -149.610 Base-Backbone interact. energy: -0.001 local terms energy: -143.209515 where: bonds (distance) C4'-P energy: -21.876 bonds (distance) P-C4' energy: -25.800 flat angles C4'-P-C4' energy: -29.064 flat angles P-C4'-P energy: -19.982 tors. eta vs tors. theta energy: -46.488 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: 10, replica: 3 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -466.458173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.458173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.982330 (E_RNA) where: Base-Base interactions energy: -366.417 where: short stacking energy: -141.407 Base-Backbone interact. energy: 0.314 local terms energy: -126.226607 where: bonds (distance) C4'-P energy: -24.226 bonds (distance) P-C4' energy: -19.553 flat angles C4'-P-C4' energy: -22.838 flat angles P-C4'-P energy: -15.094 tors. eta vs tors. theta energy: -44.515 Dist. restrs. and SS energy: 25.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.347 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -594.822708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.822708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.970204 (E_RNA) where: Base-Base interactions energy: -434.538 where: short stacking energy: -168.114 Base-Backbone interact. energy: -0.001 local terms energy: -160.431101 where: bonds (distance) C4'-P energy: -25.798 bonds (distance) P-C4' energy: -27.649 flat angles C4'-P-C4' energy: -28.632 flat angles P-C4'-P energy: -29.465 tors. eta vs tors. theta energy: -48.886 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: 253 Temperature: 0.950000 Total energy: -583.791145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.791145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.261482 (E_RNA) where: Base-Base interactions energy: -421.956 where: short stacking energy: -159.818 Base-Backbone interact. energy: -0.002 local terms energy: -162.303176 where: bonds (distance) C4'-P energy: -24.190 bonds (distance) P-C4' energy: -27.242 flat angles C4'-P-C4' energy: -35.794 flat angles P-C4'-P energy: -25.164 tors. eta vs tors. theta energy: -49.913 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: 3, replica: 6 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -577.815378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.815378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.073057 (E_RNA) where: Base-Base interactions energy: -430.051 where: short stacking energy: -165.435 Base-Backbone interact. energy: -0.239 local terms energy: -147.782683 where: bonds (distance) C4'-P energy: -24.968 bonds (distance) P-C4' energy: -22.686 flat angles C4'-P-C4' energy: -29.546 flat angles P-C4'-P energy: -21.156 tors. eta vs tors. theta energy: -49.426 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: 10 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -572.643561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.643561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.579373 (E_RNA) where: Base-Base interactions energy: -418.325 where: short stacking energy: -160.218 Base-Backbone interact. energy: -0.004 local terms energy: -155.249810 where: bonds (distance) C4'-P energy: -29.496 bonds (distance) P-C4' energy: -25.851 flat angles C4'-P-C4' energy: -27.681 flat angles P-C4'-P energy: -22.948 tors. eta vs tors. theta energy: -49.273 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -568.388682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.388682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.810639 (E_RNA) where: Base-Base interactions energy: -425.210 where: short stacking energy: -158.628 Base-Backbone interact. energy: -0.139 local terms energy: -143.462086 where: bonds (distance) C4'-P energy: -26.196 bonds (distance) P-C4' energy: -23.730 flat angles C4'-P-C4' energy: -27.793 flat angles P-C4'-P energy: -17.990 tors. eta vs tors. theta energy: -47.754 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: 6, replica: 5 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -567.577893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.577893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.783914 (E_RNA) where: Base-Base interactions energy: -414.784 where: short stacking energy: -162.826 Base-Backbone interact. energy: -0.007 local terms energy: -152.992483 where: bonds (distance) C4'-P energy: -24.113 bonds (distance) P-C4' energy: -28.345 flat angles C4'-P-C4' energy: -27.167 flat angles P-C4'-P energy: -24.753 tors. eta vs tors. theta energy: -48.614 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: 253 Temperature: 1.200000 Total energy: -550.899351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.899351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.156056 (E_RNA) where: Base-Base interactions energy: -409.185 where: short stacking energy: -158.532 Base-Backbone interact. energy: -0.004 local terms energy: -141.984718 where: bonds (distance) C4'-P energy: -23.606 bonds (distance) P-C4' energy: -19.735 flat angles C4'-P-C4' energy: -26.696 flat angles P-C4'-P energy: -20.954 tors. eta vs tors. theta energy: -50.993 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -553.574756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.574756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.817386 (E_RNA) where: Base-Base interactions energy: -404.982 where: short stacking energy: -155.693 Base-Backbone interact. energy: -0.001 local terms energy: -148.834368 where: bonds (distance) C4'-P energy: -25.932 bonds (distance) P-C4' energy: -28.638 flat angles C4'-P-C4' energy: -26.159 flat angles P-C4'-P energy: -19.983 tors. eta vs tors. theta energy: -48.122 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -526.804023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.804023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.305036 (E_RNA) where: Base-Base interactions energy: -396.187 where: short stacking energy: -148.634 Base-Backbone interact. energy: -0.032 local terms energy: -131.086195 where: bonds (distance) C4'-P energy: -14.192 bonds (distance) P-C4' energy: -26.466 flat angles C4'-P-C4' energy: -25.546 flat angles P-C4'-P energy: -22.105 tors. eta vs tors. theta energy: -42.776 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: 10, replica: 3 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -468.997789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.997789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.194867 (E_RNA) where: Base-Base interactions energy: -376.028 where: short stacking energy: -143.766 Base-Backbone interact. energy: -0.003 local terms energy: -123.808310 where: bonds (distance) C4'-P energy: -18.016 bonds (distance) P-C4' energy: -12.810 flat angles C4'-P-C4' energy: -29.268 flat angles P-C4'-P energy: -17.206 tors. eta vs tors. theta energy: -46.510 Dist. restrs. and SS energy: 28.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.644 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -599.522200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.522200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.963493 (E_RNA) where: Base-Base interactions energy: -430.082 where: short stacking energy: -166.949 Base-Backbone interact. energy: -0.002 local terms energy: -170.835527 where: bonds (distance) C4'-P energy: -30.744 bonds (distance) P-C4' energy: -27.069 flat angles C4'-P-C4' energy: -33.412 flat angles P-C4'-P energy: -29.056 tors. eta vs tors. theta energy: -50.555 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.956 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -580.675581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.675581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.931893 (E_RNA) where: Base-Base interactions energy: -422.429 where: short stacking energy: -162.446 Base-Backbone interact. energy: -0.008 local terms energy: -158.495426 where: bonds (distance) C4'-P energy: -25.824 bonds (distance) P-C4' energy: -28.612 flat angles C4'-P-C4' energy: -30.929 flat angles P-C4'-P energy: -21.826 tors. eta vs tors. theta energy: -51.306 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -583.926241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.926241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.200214 (E_RNA) where: Base-Base interactions energy: -434.628 where: short stacking energy: -167.804 Base-Backbone interact. energy: -0.001 local terms energy: -149.570407 where: bonds (distance) C4'-P energy: -26.496 bonds (distance) P-C4' energy: -27.281 flat angles C4'-P-C4' energy: -27.931 flat angles P-C4'-P energy: -18.975 tors. eta vs tors. theta energy: -48.887 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: 254 Temperature: 1.050000 Total energy: -575.800323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.800323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.012067 (E_RNA) where: Base-Base interactions energy: -427.133 where: short stacking energy: -160.944 Base-Backbone interact. energy: -0.000 local terms energy: -148.878947 where: bonds (distance) C4'-P energy: -22.124 bonds (distance) P-C4' energy: -25.152 flat angles C4'-P-C4' energy: -29.186 flat angles P-C4'-P energy: -23.770 tors. eta vs tors. theta energy: -48.648 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: 5 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -569.195448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.195448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.523658 (E_RNA) where: Base-Base interactions energy: -412.948 where: short stacking energy: -157.888 Base-Backbone interact. energy: -0.002 local terms energy: -156.573347 where: bonds (distance) C4'-P energy: -27.079 bonds (distance) P-C4' energy: -27.579 flat angles C4'-P-C4' energy: -29.694 flat angles P-C4'-P energy: -24.097 tors. eta vs tors. theta energy: -48.125 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: 6, replica: 8 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -553.253772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.253772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.672950 (E_RNA) where: Base-Base interactions energy: -413.654 where: short stacking energy: -152.172 Base-Backbone interact. energy: -0.005 local terms energy: -140.014004 where: bonds (distance) C4'-P energy: -22.567 bonds (distance) P-C4' energy: -18.349 flat angles C4'-P-C4' energy: -26.370 flat angles P-C4'-P energy: -26.168 tors. eta vs tors. theta energy: -46.560 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: 2 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -550.827995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.827995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.135316 (E_RNA) where: Base-Base interactions energy: -409.294 where: short stacking energy: -155.631 Base-Backbone interact. energy: -0.007 local terms energy: -141.852013 where: bonds (distance) C4'-P energy: -20.402 bonds (distance) P-C4' energy: -19.734 flat angles C4'-P-C4' energy: -29.742 flat angles P-C4'-P energy: -21.642 tors. eta vs tors. theta energy: -50.332 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -548.879643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.879643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.179850 (E_RNA) where: Base-Base interactions energy: -411.267 where: short stacking energy: -158.580 Base-Backbone interact. energy: -0.008 local terms energy: -137.904412 where: bonds (distance) C4'-P energy: -21.797 bonds (distance) P-C4' energy: -23.133 flat angles C4'-P-C4' energy: -26.699 flat angles P-C4'-P energy: -17.155 tors. eta vs tors. theta energy: -49.120 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: 9, replica: 9 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -515.842070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.842070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.540877 (E_RNA) where: Base-Base interactions energy: -397.874 where: short stacking energy: -156.014 Base-Backbone interact. energy: -0.001 local terms energy: -123.154793 where: bonds (distance) C4'-P energy: -10.973 bonds (distance) P-C4' energy: -20.249 flat angles C4'-P-C4' energy: -27.179 flat angles P-C4'-P energy: -18.448 tors. eta vs tors. theta energy: -46.306 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.489 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -466.326434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.326434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.963602 (E_RNA) where: Base-Base interactions energy: -381.520 where: short stacking energy: -150.270 Base-Backbone interact. energy: 1.995 local terms energy: -111.438246 where: bonds (distance) C4'-P energy: -19.962 bonds (distance) P-C4' energy: -10.608 flat angles C4'-P-C4' energy: -16.894 flat angles P-C4'-P energy: -21.083 tors. eta vs tors. theta energy: -42.891 Dist. restrs. and SS energy: 24.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -592.619805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.619805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.735672 (E_RNA) where: Base-Base interactions energy: -426.718 where: short stacking energy: -164.284 Base-Backbone interact. energy: -0.013 local terms energy: -166.004975 where: bonds (distance) C4'-P energy: -28.081 bonds (distance) P-C4' energy: -33.067 flat angles C4'-P-C4' energy: -30.275 flat angles P-C4'-P energy: -24.750 tors. eta vs tors. theta energy: -49.832 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: 255 Temperature: 0.950000 Total energy: -589.586857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.586857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.178343 (E_RNA) where: Base-Base interactions energy: -429.777 where: short stacking energy: -165.837 Base-Backbone interact. energy: -0.001 local terms energy: -160.400669 where: bonds (distance) C4'-P energy: -27.719 bonds (distance) P-C4' energy: -27.378 flat angles C4'-P-C4' energy: -34.588 flat angles P-C4'-P energy: -22.573 tors. eta vs tors. theta energy: -48.143 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: 3, replica: 4 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -573.199925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.199925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.438532 (E_RNA) where: Base-Base interactions energy: -425.661 where: short stacking energy: -163.955 Base-Backbone interact. energy: 0.389 local terms energy: -148.166569 where: bonds (distance) C4'-P energy: -24.442 bonds (distance) P-C4' energy: -22.506 flat angles C4'-P-C4' energy: -28.768 flat angles P-C4'-P energy: -22.029 tors. eta vs tors. theta energy: -50.423 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: 6 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -576.199861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.199861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.415192 (E_RNA) where: Base-Base interactions energy: -424.675 where: short stacking energy: -160.326 Base-Backbone interact. energy: -0.004 local terms energy: -151.736443 where: bonds (distance) C4'-P energy: -21.296 bonds (distance) P-C4' energy: -24.474 flat angles C4'-P-C4' energy: -33.333 flat angles P-C4'-P energy: -24.815 tors. eta vs tors. theta energy: -47.819 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: 5 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -571.855568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.855568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.288860 (E_RNA) where: Base-Base interactions energy: -412.665 where: short stacking energy: -156.410 Base-Backbone interact. energy: -0.009 local terms energy: -159.614694 where: bonds (distance) C4'-P energy: -27.116 bonds (distance) P-C4' energy: -32.386 flat angles C4'-P-C4' energy: -27.824 flat angles P-C4'-P energy: -22.035 tors. eta vs tors. theta energy: -50.253 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: 2 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -570.139605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.139605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.417089 (E_RNA) where: Base-Base interactions energy: -406.136 where: short stacking energy: -154.691 Base-Backbone interact. energy: -0.001 local terms energy: -164.610452 where: bonds (distance) C4'-P energy: -29.380 bonds (distance) P-C4' energy: -25.099 flat angles C4'-P-C4' energy: -31.237 flat angles P-C4'-P energy: -27.266 tors. eta vs tors. theta energy: -51.629 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.331 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -556.765792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.765792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.960621 (E_RNA) where: Base-Base interactions energy: -422.376 where: short stacking energy: -164.580 Base-Backbone interact. energy: -0.001 local terms energy: -134.583556 where: bonds (distance) C4'-P energy: -25.829 bonds (distance) P-C4' energy: -20.371 flat angles C4'-P-C4' energy: -22.633 flat angles P-C4'-P energy: -18.299 tors. eta vs tors. theta energy: -47.452 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: 9 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -534.996302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.996302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.278240 (E_RNA) where: Base-Base interactions energy: -404.477 where: short stacking energy: -144.692 Base-Backbone interact. energy: -0.212 local terms energy: -131.160998 where: bonds (distance) C4'-P energy: -19.353 bonds (distance) P-C4' energy: -19.174 flat angles C4'-P-C4' energy: -27.612 flat angles P-C4'-P energy: -18.000 tors. eta vs tors. theta energy: -47.022 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.571 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -544.025692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.025692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.512653 (E_RNA) where: Base-Base interactions energy: -400.526 where: short stacking energy: -147.942 Base-Backbone interact. energy: -0.005 local terms energy: -143.981221 where: bonds (distance) C4'-P energy: -18.540 bonds (distance) P-C4' energy: -27.394 flat angles C4'-P-C4' energy: -29.659 flat angles P-C4'-P energy: -20.432 tors. eta vs tors. theta energy: -47.957 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -469.970391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.970391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.274530 (E_RNA) where: Base-Base interactions energy: -366.033 where: short stacking energy: -142.236 Base-Backbone interact. energy: -0.003 local terms energy: -128.238276 where: bonds (distance) C4'-P energy: -14.477 bonds (distance) P-C4' energy: -16.988 flat angles C4'-P-C4' energy: -26.646 flat angles P-C4'-P energy: -25.213 tors. eta vs tors. theta energy: -44.916 Dist. restrs. and SS energy: 24.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -594.679630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.679630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.011311 (E_RNA) where: Base-Base interactions energy: -437.319 where: short stacking energy: -167.408 Base-Backbone interact. energy: -0.001 local terms energy: -157.691266 where: bonds (distance) C4'-P energy: -24.770 bonds (distance) P-C4' energy: -26.954 flat angles C4'-P-C4' energy: -31.010 flat angles P-C4'-P energy: -26.084 tors. eta vs tors. theta energy: -48.874 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -586.591623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.591623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.720172 (E_RNA) where: Base-Base interactions energy: -422.363 where: short stacking energy: -161.047 Base-Backbone interact. energy: -0.009 local terms energy: -164.348693 where: bonds (distance) C4'-P energy: -27.659 bonds (distance) P-C4' energy: -29.889 flat angles C4'-P-C4' energy: -30.909 flat angles P-C4'-P energy: -25.310 tors. eta vs tors. theta energy: -50.582 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -587.607943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.607943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.859878 (E_RNA) where: Base-Base interactions energy: -432.198 where: short stacking energy: -164.818 Base-Backbone interact. energy: -0.001 local terms energy: -155.661327 where: bonds (distance) C4'-P energy: -29.534 bonds (distance) P-C4' energy: -18.822 flat angles C4'-P-C4' energy: -35.297 flat angles P-C4'-P energy: -22.619 tors. eta vs tors. theta energy: -49.390 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: 4 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -566.207269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.207269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.421875 (E_RNA) where: Base-Base interactions energy: -416.714 where: short stacking energy: -160.523 Base-Backbone interact. energy: -0.324 local terms energy: -149.383450 where: bonds (distance) C4'-P energy: -16.268 bonds (distance) P-C4' energy: -28.174 flat angles C4'-P-C4' energy: -29.958 flat angles P-C4'-P energy: -24.715 tors. eta vs tors. theta energy: -50.269 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: 2 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -575.818147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.818147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.139305 (E_RNA) where: Base-Base interactions energy: -417.317 where: short stacking energy: -157.623 Base-Backbone interact. energy: -0.000 local terms energy: -159.753315 where: bonds (distance) C4'-P energy: -25.784 bonds (distance) P-C4' energy: -27.223 flat angles C4'-P-C4' energy: -32.699 flat angles P-C4'-P energy: -25.367 tors. eta vs tors. theta energy: -48.680 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.932 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -564.926903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.926903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.590532 (E_RNA) where: Base-Base interactions energy: -415.706 where: short stacking energy: -160.230 Base-Backbone interact. energy: -0.086 local terms energy: -149.798222 where: bonds (distance) C4'-P energy: -22.008 bonds (distance) P-C4' energy: -27.593 flat angles C4'-P-C4' energy: -30.347 flat angles P-C4'-P energy: -21.167 tors. eta vs tors. theta energy: -48.684 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: 7, replica: 9 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -553.181483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.181483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.282826 (E_RNA) where: Base-Base interactions energy: -415.360 where: short stacking energy: -157.437 Base-Backbone interact. energy: -0.001 local terms energy: -137.921590 where: bonds (distance) C4'-P energy: -18.357 bonds (distance) P-C4' energy: -16.641 flat angles C4'-P-C4' energy: -30.557 flat angles P-C4'-P energy: -24.487 tors. eta vs tors. theta energy: -47.879 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: 8 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -546.473177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.473177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.867590 (E_RNA) where: Base-Base interactions energy: -406.450 where: short stacking energy: -156.088 Base-Backbone interact. energy: -0.614 local terms energy: -139.803986 where: bonds (distance) C4'-P energy: -18.857 bonds (distance) P-C4' energy: -22.675 flat angles C4'-P-C4' energy: -26.760 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -48.651 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: 7 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -539.040549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.040549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.209217 (E_RNA) where: Base-Base interactions energy: -400.272 where: short stacking energy: -157.183 Base-Backbone interact. energy: -0.006 local terms energy: -138.930909 where: bonds (distance) C4'-P energy: -24.239 bonds (distance) P-C4' energy: -21.458 flat angles C4'-P-C4' energy: -26.993 flat angles P-C4'-P energy: -19.864 tors. eta vs tors. theta energy: -46.377 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: 3 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -457.221933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.221933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.025011 (E_RNA) where: Base-Base interactions energy: -358.559 where: short stacking energy: -134.969 Base-Backbone interact. energy: -0.127 local terms energy: -124.339009 where: bonds (distance) C4'-P energy: -24.922 bonds (distance) P-C4' energy: -16.261 flat angles C4'-P-C4' energy: -25.850 flat angles P-C4'-P energy: -15.780 tors. eta vs tors. theta energy: -41.526 Dist. restrs. and SS energy: 25.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -592.277905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.277905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.414114 (E_RNA) where: Base-Base interactions energy: -433.745 where: short stacking energy: -165.558 Base-Backbone interact. energy: -0.003 local terms energy: -158.665929 where: bonds (distance) C4'-P energy: -30.544 bonds (distance) P-C4' energy: -25.544 flat angles C4'-P-C4' energy: -27.172 flat angles P-C4'-P energy: -25.940 tors. eta vs tors. theta energy: -49.466 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -587.242673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.242673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.399895 (E_RNA) where: Base-Base interactions energy: -418.170 where: short stacking energy: -158.325 Base-Backbone interact. energy: -0.001 local terms energy: -169.228785 where: bonds (distance) C4'-P energy: -32.039 bonds (distance) P-C4' energy: -27.162 flat angles C4'-P-C4' energy: -36.200 flat angles P-C4'-P energy: -20.880 tors. eta vs tors. theta energy: -52.948 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -574.471443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.471443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.810899 (E_RNA) where: Base-Base interactions energy: -428.721 where: short stacking energy: -164.490 Base-Backbone interact. energy: -0.002 local terms energy: -146.088373 where: bonds (distance) C4'-P energy: -29.296 bonds (distance) P-C4' energy: -22.608 flat angles C4'-P-C4' energy: -23.830 flat angles P-C4'-P energy: -20.731 tors. eta vs tors. theta energy: -49.623 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: 2 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -582.570324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.570324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.125639 (E_RNA) where: Base-Base interactions energy: -422.401 where: short stacking energy: -162.751 Base-Backbone interact. energy: -0.006 local terms energy: -160.717980 where: bonds (distance) C4'-P energy: -24.476 bonds (distance) P-C4' energy: -31.085 flat angles C4'-P-C4' energy: -29.787 flat angles P-C4'-P energy: -27.313 tors. eta vs tors. theta energy: -48.057 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -571.353350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.353350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.756404 (E_RNA) where: Base-Base interactions energy: -419.769 where: short stacking energy: -163.788 Base-Backbone interact. energy: -0.043 local terms energy: -151.944502 where: bonds (distance) C4'-P energy: -22.937 bonds (distance) P-C4' energy: -29.315 flat angles C4'-P-C4' energy: -28.484 flat angles P-C4'-P energy: -20.584 tors. eta vs tors. theta energy: -50.625 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: 5 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -569.841796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.841796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.678161 (E_RNA) where: Base-Base interactions energy: -411.956 where: short stacking energy: -154.472 Base-Backbone interact. energy: -0.008 local terms energy: -158.714101 where: bonds (distance) C4'-P energy: -28.594 bonds (distance) P-C4' energy: -28.246 flat angles C4'-P-C4' energy: -28.222 flat angles P-C4'-P energy: -24.198 tors. eta vs tors. theta energy: -49.454 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -555.719201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.719201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.382021 (E_RNA) where: Base-Base interactions energy: -405.344 where: short stacking energy: -155.515 Base-Backbone interact. energy: -0.001 local terms energy: -151.037619 where: bonds (distance) C4'-P energy: -26.029 bonds (distance) P-C4' energy: -20.324 flat angles C4'-P-C4' energy: -30.863 flat angles P-C4'-P energy: -25.305 tors. eta vs tors. theta energy: -48.517 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: 8, replica: 7 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -545.914427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.914427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.180027 (E_RNA) where: Base-Base interactions energy: -401.855 where: short stacking energy: -153.628 Base-Backbone interact. energy: -0.011 local terms energy: -144.314261 where: bonds (distance) C4'-P energy: -22.393 bonds (distance) P-C4' energy: -20.414 flat angles C4'-P-C4' energy: -33.604 flat angles P-C4'-P energy: -19.144 tors. eta vs tors. theta energy: -48.760 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -541.041920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.041920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.483011 (E_RNA) where: Base-Base interactions energy: -390.179 where: short stacking energy: -143.494 Base-Backbone interact. energy: -0.005 local terms energy: -151.299429 where: bonds (distance) C4'-P energy: -27.634 bonds (distance) P-C4' energy: -28.339 flat angles C4'-P-C4' energy: -28.788 flat angles P-C4'-P energy: -20.633 tors. eta vs tors. theta energy: -45.905 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -476.746055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.746055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.099182 (E_RNA) where: Base-Base interactions energy: -368.705 where: short stacking energy: -146.426 Base-Backbone interact. energy: 1.024 local terms energy: -135.418125 where: bonds (distance) C4'-P energy: -23.611 bonds (distance) P-C4' energy: -16.505 flat angles C4'-P-C4' energy: -26.374 flat angles P-C4'-P energy: -23.708 tors. eta vs tors. theta energy: -45.220 Dist. restrs. and SS energy: 26.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -601.519459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.519459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.785240 (E_RNA) where: Base-Base interactions energy: -432.585 where: short stacking energy: -166.664 Base-Backbone interact. energy: -0.001 local terms energy: -169.199303 where: bonds (distance) C4'-P energy: -29.726 bonds (distance) P-C4' energy: -30.649 flat angles C4'-P-C4' energy: -32.637 flat angles P-C4'-P energy: -26.539 tors. eta vs tors. theta energy: -49.649 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -593.766216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.766216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.918358 (E_RNA) where: Base-Base interactions energy: -432.035 where: short stacking energy: -165.729 Base-Backbone interact. energy: -0.001 local terms energy: -161.882772 where: bonds (distance) C4'-P energy: -28.811 bonds (distance) P-C4' energy: -26.896 flat angles C4'-P-C4' energy: -30.800 flat angles P-C4'-P energy: -24.328 tors. eta vs tors. theta energy: -51.048 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: 2 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -590.089868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.089868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.267512 (E_RNA) where: Base-Base interactions energy: -425.023 where: short stacking energy: -161.780 Base-Backbone interact. energy: -0.000 local terms energy: -167.491735 where: bonds (distance) C4'-P energy: -29.782 bonds (distance) P-C4' energy: -29.648 flat angles C4'-P-C4' energy: -34.859 flat angles P-C4'-P energy: -21.966 tors. eta vs tors. theta energy: -51.236 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.248 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -576.457455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.457455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.818538 (E_RNA) where: Base-Base interactions energy: -423.942 where: short stacking energy: -160.261 Base-Backbone interact. energy: -0.002 local terms energy: -152.874791 where: bonds (distance) C4'-P energy: -24.590 bonds (distance) P-C4' energy: -24.463 flat angles C4'-P-C4' energy: -31.274 flat angles P-C4'-P energy: -22.313 tors. eta vs tors. theta energy: -50.235 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: 5 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -581.208513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.208513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.676906 (E_RNA) where: Base-Base interactions energy: -411.627 where: short stacking energy: -159.329 Base-Backbone interact. energy: -0.149 local terms energy: -169.900758 where: bonds (distance) C4'-P energy: -31.496 bonds (distance) P-C4' energy: -31.443 flat angles C4'-P-C4' energy: -31.854 flat angles P-C4'-P energy: -24.470 tors. eta vs tors. theta energy: -50.639 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: 4 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -565.690075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.690075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.064487 (E_RNA) where: Base-Base interactions energy: -417.864 where: short stacking energy: -157.910 Base-Backbone interact. energy: -0.003 local terms energy: -148.196828 where: bonds (distance) C4'-P energy: -24.058 bonds (distance) P-C4' energy: -27.150 flat angles C4'-P-C4' energy: -29.968 flat angles P-C4'-P energy: -18.857 tors. eta vs tors. theta energy: -48.164 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -551.106549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.106549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.325927 (E_RNA) where: Base-Base interactions energy: -402.077 where: short stacking energy: -152.597 Base-Backbone interact. energy: -0.007 local terms energy: -149.241955 where: bonds (distance) C4'-P energy: -22.876 bonds (distance) P-C4' energy: -22.873 flat angles C4'-P-C4' energy: -30.449 flat angles P-C4'-P energy: -21.425 tors. eta vs tors. theta energy: -51.618 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: 9 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -542.864122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.864122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.196144 (E_RNA) where: Base-Base interactions energy: -400.046 where: short stacking energy: -160.639 Base-Backbone interact. energy: -0.009 local terms energy: -144.141055 where: bonds (distance) C4'-P energy: -16.772 bonds (distance) P-C4' energy: -26.695 flat angles C4'-P-C4' energy: -30.588 flat angles P-C4'-P energy: -20.870 tors. eta vs tors. theta energy: -49.216 Dist. restrs. and SS energy: 1.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -482.732547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.732547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.023560 (E_RNA) where: Base-Base interactions energy: -366.892 where: short stacking energy: -149.622 Base-Backbone interact. energy: -0.047 local terms energy: -142.084954 where: bonds (distance) C4'-P energy: -20.107 bonds (distance) P-C4' energy: -29.103 flat angles C4'-P-C4' energy: -27.982 flat angles P-C4'-P energy: -19.965 tors. eta vs tors. theta energy: -44.927 Dist. restrs. and SS energy: 26.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -546.091235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.091235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.274864 (E_RNA) where: Base-Base interactions energy: -404.007 where: short stacking energy: -153.936 Base-Backbone interact. energy: -0.014 local terms energy: -144.535952 where: bonds (distance) C4'-P energy: -29.554 bonds (distance) P-C4' energy: -20.219 flat angles C4'-P-C4' energy: -27.333 flat angles P-C4'-P energy: -18.382 tors. eta vs tors. theta energy: -49.048 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.282 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -598.800919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.800919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.188830 (E_RNA) where: Base-Base interactions energy: -427.320 where: short stacking energy: -165.281 Base-Backbone interact. energy: -0.000 local terms energy: -171.868515 where: bonds (distance) C4'-P energy: -33.265 bonds (distance) P-C4' energy: -24.800 flat angles C4'-P-C4' energy: -34.678 flat angles P-C4'-P energy: -28.163 tors. eta vs tors. theta energy: -50.962 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -598.354989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.354989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.435717 (E_RNA) where: Base-Base interactions energy: -434.304 where: short stacking energy: -167.189 Base-Backbone interact. energy: -0.001 local terms energy: -165.130760 where: bonds (distance) C4'-P energy: -21.345 bonds (distance) P-C4' energy: -30.562 flat angles C4'-P-C4' energy: -34.146 flat angles P-C4'-P energy: -28.301 tors. eta vs tors. theta energy: -50.777 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -579.054934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.054934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.242613 (E_RNA) where: Base-Base interactions energy: -420.317 where: short stacking energy: -163.054 Base-Backbone interact. energy: -0.007 local terms energy: -158.917734 where: bonds (distance) C4'-P energy: -26.505 bonds (distance) P-C4' energy: -30.064 flat angles C4'-P-C4' energy: -28.204 flat angles P-C4'-P energy: -24.310 tors. eta vs tors. theta energy: -49.835 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: 5 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -576.764899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.764899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.215882 (E_RNA) where: Base-Base interactions energy: -418.146 where: short stacking energy: -162.093 Base-Backbone interact. energy: -0.240 local terms energy: -158.830736 where: bonds (distance) C4'-P energy: -25.497 bonds (distance) P-C4' energy: -28.058 flat angles C4'-P-C4' energy: -31.940 flat angles P-C4'-P energy: -22.743 tors. eta vs tors. theta energy: -50.592 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -568.104524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.104524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.650166 (E_RNA) where: Base-Base interactions energy: -419.454 where: short stacking energy: -159.899 Base-Backbone interact. energy: -0.010 local terms energy: -149.186236 where: bonds (distance) C4'-P energy: -21.568 bonds (distance) P-C4' energy: -20.624 flat angles C4'-P-C4' energy: -32.792 flat angles P-C4'-P energy: -22.784 tors. eta vs tors. theta energy: -51.417 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: 4 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -565.360603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.360603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.040790 (E_RNA) where: Base-Base interactions energy: -420.034 where: short stacking energy: -162.144 Base-Backbone interact. energy: -0.031 local terms energy: -145.975896 where: bonds (distance) C4'-P energy: -21.584 bonds (distance) P-C4' energy: -26.786 flat angles C4'-P-C4' energy: -29.872 flat angles P-C4'-P energy: -19.404 tors. eta vs tors. theta energy: -48.329 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -563.873550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.873550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.249476 (E_RNA) where: Base-Base interactions energy: -418.246 where: short stacking energy: -155.889 Base-Backbone interact. energy: -0.003 local terms energy: -146.000080 where: bonds (distance) C4'-P energy: -21.424 bonds (distance) P-C4' energy: -30.474 flat angles C4'-P-C4' energy: -24.842 flat angles P-C4'-P energy: -20.780 tors. eta vs tors. theta energy: -48.480 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -549.556503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.556503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.191761 (E_RNA) where: Base-Base interactions energy: -407.066 where: short stacking energy: -155.295 Base-Backbone interact. energy: -0.006 local terms energy: -143.119226 where: bonds (distance) C4'-P energy: -23.751 bonds (distance) P-C4' energy: -27.753 flat angles C4'-P-C4' energy: -23.428 flat angles P-C4'-P energy: -19.666 tors. eta vs tors. theta energy: -48.521 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: 3 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -488.879604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.879604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.053749 (E_RNA) where: Base-Base interactions energy: -381.557 where: short stacking energy: -148.473 Base-Backbone interact. energy: -0.021 local terms energy: -133.924590 where: bonds (distance) C4'-P energy: -22.920 bonds (distance) P-C4' energy: -12.829 flat angles C4'-P-C4' energy: -32.645 flat angles P-C4'-P energy: -17.000 tors. eta vs tors. theta energy: -48.531 Dist. restrs. and SS energy: 26.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.448 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -553.089548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.089548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.314164 (E_RNA) where: Base-Base interactions energy: -411.924 where: short stacking energy: -160.508 Base-Backbone interact. energy: -0.019 local terms energy: -141.370910 where: bonds (distance) C4'-P energy: -16.736 bonds (distance) P-C4' energy: -20.116 flat angles C4'-P-C4' energy: -34.438 flat angles P-C4'-P energy: -19.954 tors. eta vs tors. theta energy: -50.126 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: 10 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -596.281426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.281426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.555699 (E_RNA) where: Base-Base interactions energy: -433.759 where: short stacking energy: -164.771 Base-Backbone interact. energy: -0.002 local terms energy: -162.794496 where: bonds (distance) C4'-P energy: -24.018 bonds (distance) P-C4' energy: -30.421 flat angles C4'-P-C4' energy: -28.522 flat angles P-C4'-P energy: -27.691 tors. eta vs tors. theta energy: -52.142 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -600.106346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.106346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.233196 (E_RNA) where: Base-Base interactions energy: -434.679 where: short stacking energy: -165.776 Base-Backbone interact. energy: -0.006 local terms energy: -165.547899 where: bonds (distance) C4'-P energy: -26.963 bonds (distance) P-C4' energy: -31.006 flat angles C4'-P-C4' energy: -34.141 flat angles P-C4'-P energy: -24.231 tors. eta vs tors. theta energy: -49.208 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: 6 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -586.995790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.995790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.376001 (E_RNA) where: Base-Base interactions energy: -417.962 where: short stacking energy: -159.940 Base-Backbone interact. energy: -0.920 local terms energy: -168.864012 where: bonds (distance) C4'-P energy: -25.808 bonds (distance) P-C4' energy: -31.811 flat angles C4'-P-C4' energy: -33.077 flat angles P-C4'-P energy: -27.356 tors. eta vs tors. theta energy: -50.812 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.370 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -571.008689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.008689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.330853 (E_RNA) where: Base-Base interactions energy: -420.671 where: short stacking energy: -162.333 Base-Backbone interact. energy: -0.241 local terms energy: -150.418612 where: bonds (distance) C4'-P energy: -27.068 bonds (distance) P-C4' energy: -20.971 flat angles C4'-P-C4' energy: -30.660 flat angles P-C4'-P energy: -22.314 tors. eta vs tors. theta energy: -49.406 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -565.553476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.553476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.872988 (E_RNA) where: Base-Base interactions energy: -411.522 where: short stacking energy: -158.581 Base-Backbone interact. energy: -0.049 local terms energy: -154.301834 where: bonds (distance) C4'-P energy: -19.974 bonds (distance) P-C4' energy: -26.773 flat angles C4'-P-C4' energy: -35.206 flat angles P-C4'-P energy: -22.556 tors. eta vs tors. theta energy: -49.793 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -550.680499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.680499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.907004 (E_RNA) where: Base-Base interactions energy: -416.447 where: short stacking energy: -156.379 Base-Backbone interact. energy: -0.002 local terms energy: -134.943405 where: bonds (distance) C4'-P energy: -20.709 bonds (distance) P-C4' energy: -24.769 flat angles C4'-P-C4' energy: -20.339 flat angles P-C4'-P energy: -21.253 tors. eta vs tors. theta energy: -47.874 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.486 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -557.734820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.734820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.163418 (E_RNA) where: Base-Base interactions energy: -401.264 where: short stacking energy: -153.776 Base-Backbone interact. energy: -0.008 local terms energy: -156.891126 where: bonds (distance) C4'-P energy: -29.334 bonds (distance) P-C4' energy: -27.668 flat angles C4'-P-C4' energy: -33.320 flat angles P-C4'-P energy: -18.108 tors. eta vs tors. theta energy: -48.461 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: 8, replica: 7 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -549.857819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.857819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.275751 (E_RNA) where: Base-Base interactions energy: -397.504 where: short stacking energy: -149.430 Base-Backbone interact. energy: -0.002 local terms energy: -152.769674 where: bonds (distance) C4'-P energy: -28.108 bonds (distance) P-C4' energy: -26.777 flat angles C4'-P-C4' energy: -29.804 flat angles P-C4'-P energy: -19.961 tors. eta vs tors. theta energy: -48.120 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: 8 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -542.856252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.856252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.501848 (E_RNA) where: Base-Base interactions energy: -399.656 where: short stacking energy: -155.437 Base-Backbone interact. energy: -0.030 local terms energy: -143.815886 where: bonds (distance) C4'-P energy: -24.979 bonds (distance) P-C4' energy: -25.687 flat angles C4'-P-C4' energy: -31.152 flat angles P-C4'-P energy: -15.369 tors. eta vs tors. theta energy: -46.628 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -474.936291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.936291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.623209 (E_RNA) where: Base-Base interactions energy: -356.975 where: short stacking energy: -140.368 Base-Backbone interact. energy: -0.242 local terms energy: -146.406207 where: bonds (distance) C4'-P energy: -28.416 bonds (distance) P-C4' energy: -22.501 flat angles C4'-P-C4' energy: -31.104 flat angles P-C4'-P energy: -18.602 tors. eta vs tors. theta energy: -45.784 Dist. restrs. and SS energy: 28.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -595.200079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.200079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.355953 (E_RNA) where: Base-Base interactions energy: -423.354 where: short stacking energy: -160.197 Base-Backbone interact. energy: -0.002 local terms energy: -172.000388 where: bonds (distance) C4'-P energy: -32.265 bonds (distance) P-C4' energy: -32.097 flat angles C4'-P-C4' energy: -32.286 flat angles P-C4'-P energy: -24.491 tors. eta vs tors. theta energy: -50.862 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -588.940301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.940301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.113068 (E_RNA) where: Base-Base interactions energy: -430.852 where: short stacking energy: -165.283 Base-Backbone interact. energy: -0.002 local terms energy: -158.259123 where: bonds (distance) C4'-P energy: -25.355 bonds (distance) P-C4' energy: -29.659 flat angles C4'-P-C4' energy: -30.324 flat angles P-C4'-P energy: -22.342 tors. eta vs tors. theta energy: -50.579 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -572.206373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.206373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.686916 (E_RNA) where: Base-Base interactions energy: -420.082 where: short stacking energy: -157.528 Base-Backbone interact. energy: -0.042 local terms energy: -152.690028 where: bonds (distance) C4'-P energy: -26.325 bonds (distance) P-C4' energy: -23.191 flat angles C4'-P-C4' energy: -29.668 flat angles P-C4'-P energy: -25.930 tors. eta vs tors. theta energy: -47.576 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -573.767777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.767777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.260244 (E_RNA) where: Base-Base interactions energy: -414.334 where: short stacking energy: -157.313 Base-Backbone interact. energy: -0.004 local terms energy: -159.922404 where: bonds (distance) C4'-P energy: -25.961 bonds (distance) P-C4' energy: -28.216 flat angles C4'-P-C4' energy: -31.796 flat angles P-C4'-P energy: -21.602 tors. eta vs tors. theta energy: -52.347 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: 5 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -567.616879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.616879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.008128 (E_RNA) where: Base-Base interactions energy: -416.172 where: short stacking energy: -159.310 Base-Backbone interact. energy: -0.240 local terms energy: -151.595954 where: bonds (distance) C4'-P energy: -28.387 bonds (distance) P-C4' energy: -26.845 flat angles C4'-P-C4' energy: -29.361 flat angles P-C4'-P energy: -17.679 tors. eta vs tors. theta energy: -49.323 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: 9 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -562.837964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.837964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.299691 (E_RNA) where: Base-Base interactions energy: -416.579 where: short stacking energy: -161.907 Base-Backbone interact. energy: -0.001 local terms energy: -147.588213 where: bonds (distance) C4'-P energy: -21.592 bonds (distance) P-C4' energy: -25.677 flat angles C4'-P-C4' energy: -33.468 flat angles P-C4'-P energy: -17.512 tors. eta vs tors. theta energy: -49.340 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.869 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -549.555190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.555190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.732312 (E_RNA) where: Base-Base interactions energy: -408.288 where: short stacking energy: -156.360 Base-Backbone interact. energy: -0.018 local terms energy: -141.425997 where: bonds (distance) C4'-P energy: -27.493 bonds (distance) P-C4' energy: -19.202 flat angles C4'-P-C4' energy: -28.012 flat angles P-C4'-P energy: -20.650 tors. eta vs tors. theta energy: -46.069 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: 261 Temperature: 1.250000 Total energy: -552.831113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.831113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.223342 (E_RNA) where: Base-Base interactions energy: -408.547 where: short stacking energy: -162.193 Base-Backbone interact. energy: 1.397 local terms energy: -146.073239 where: bonds (distance) C4'-P energy: -22.233 bonds (distance) P-C4' energy: -26.716 flat angles C4'-P-C4' energy: -29.169 flat angles P-C4'-P energy: -19.344 tors. eta vs tors. theta energy: -48.611 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -529.652611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.652611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.009553 (E_RNA) where: Base-Base interactions energy: -401.324 where: short stacking energy: -151.450 Base-Backbone interact. energy: -0.003 local terms energy: -128.682969 where: bonds (distance) C4'-P energy: -19.186 bonds (distance) P-C4' energy: -14.330 flat angles C4'-P-C4' energy: -30.634 flat angles P-C4'-P energy: -17.578 tors. eta vs tors. theta energy: -46.954 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: 3 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -459.363849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.363849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.697987 (E_RNA) where: Base-Base interactions energy: -364.330 where: short stacking energy: -151.811 Base-Backbone interact. energy: -0.031 local terms energy: -120.073205 where: bonds (distance) C4'-P energy: -20.993 bonds (distance) P-C4' energy: -10.486 flat angles C4'-P-C4' energy: -30.391 flat angles P-C4'-P energy: -11.013 tors. eta vs tors. theta energy: -47.190 Dist. restrs. and SS energy: 24.334 (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: 10 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -590.196797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.196797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.377879 (E_RNA) where: Base-Base interactions energy: -421.611 where: short stacking energy: -161.611 Base-Backbone interact. energy: -0.001 local terms energy: -168.766034 where: bonds (distance) C4'-P energy: -28.616 bonds (distance) P-C4' energy: -25.342 flat angles C4'-P-C4' energy: -35.715 flat angles P-C4'-P energy: -29.260 tors. eta vs tors. theta energy: -49.832 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: 262 Temperature: 0.950000 Total energy: -586.410225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.410225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.604645 (E_RNA) where: Base-Base interactions energy: -425.697 where: short stacking energy: -161.595 Base-Backbone interact. energy: -0.000 local terms energy: -160.907972 where: bonds (distance) C4'-P energy: -23.539 bonds (distance) P-C4' energy: -25.233 flat angles C4'-P-C4' energy: -34.010 flat angles P-C4'-P energy: -27.600 tors. eta vs tors. theta energy: -50.525 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: 2 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -581.928424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.928424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.177317 (E_RNA) where: Base-Base interactions energy: -414.867 where: short stacking energy: -155.497 Base-Backbone interact. energy: -0.000 local terms energy: -167.309529 where: bonds (distance) C4'-P energy: -30.871 bonds (distance) P-C4' energy: -30.941 flat angles C4'-P-C4' energy: -33.048 flat angles P-C4'-P energy: -23.281 tors. eta vs tors. theta energy: -49.169 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -581.303924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.303924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.752858 (E_RNA) where: Base-Base interactions energy: -425.390 where: short stacking energy: -169.888 Base-Backbone interact. energy: -0.017 local terms energy: -156.345997 where: bonds (distance) C4'-P energy: -26.748 bonds (distance) P-C4' energy: -27.643 flat angles C4'-P-C4' energy: -29.525 flat angles P-C4'-P energy: -20.374 tors. eta vs tors. theta energy: -52.056 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -573.289252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.289252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.454076 (E_RNA) where: Base-Base interactions energy: -411.329 where: short stacking energy: -156.324 Base-Backbone interact. energy: -0.024 local terms energy: -162.100323 where: bonds (distance) C4'-P energy: -27.830 bonds (distance) P-C4' energy: -28.982 flat angles C4'-P-C4' energy: -32.910 flat angles P-C4'-P energy: -21.107 tors. eta vs tors. theta energy: -51.271 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: 5 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -576.034385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.034385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.162670 (E_RNA) where: Base-Base interactions energy: -411.642 where: short stacking energy: -157.588 Base-Backbone interact. energy: -0.004 local terms energy: -164.517293 where: bonds (distance) C4'-P energy: -29.601 bonds (distance) P-C4' energy: -31.958 flat angles C4'-P-C4' energy: -30.914 flat angles P-C4'-P energy: -22.434 tors. eta vs tors. theta energy: -49.610 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -563.569159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.569159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.782974 (E_RNA) where: Base-Base interactions energy: -403.294 where: short stacking energy: -151.614 Base-Backbone interact. energy: -0.004 local terms energy: -160.485382 where: bonds (distance) C4'-P energy: -22.842 bonds (distance) P-C4' energy: -30.887 flat angles C4'-P-C4' energy: -32.517 flat angles P-C4'-P energy: -24.436 tors. eta vs tors. theta energy: -49.804 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -548.380658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.380658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.974958 (E_RNA) where: Base-Base interactions energy: -412.199 where: short stacking energy: -152.172 Base-Backbone interact. energy: -0.001 local terms energy: -136.775229 where: bonds (distance) C4'-P energy: -14.816 bonds (distance) P-C4' energy: -22.421 flat angles C4'-P-C4' energy: -29.452 flat angles P-C4'-P energy: -22.694 tors. eta vs tors. theta energy: -47.393 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -536.837312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.837312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.439927 (E_RNA) where: Base-Base interactions energy: -390.164 where: short stacking energy: -146.730 Base-Backbone interact. energy: -0.000 local terms energy: -147.275285 where: bonds (distance) C4'-P energy: -20.174 bonds (distance) P-C4' energy: -31.031 flat angles C4'-P-C4' energy: -31.397 flat angles P-C4'-P energy: -16.850 tors. eta vs tors. theta energy: -47.823 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -483.276025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.276025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.763924 (E_RNA) where: Base-Base interactions energy: -366.431 where: short stacking energy: -144.531 Base-Backbone interact. energy: -0.018 local terms energy: -137.315056 where: bonds (distance) C4'-P energy: -17.913 bonds (distance) P-C4' energy: -23.681 flat angles C4'-P-C4' energy: -27.174 flat angles P-C4'-P energy: -20.236 tors. eta vs tors. theta energy: -48.311 Dist. restrs. and SS energy: 20.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -593.726657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.726657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.198376 (E_RNA) where: Base-Base interactions energy: -430.313 where: short stacking energy: -166.538 Base-Backbone interact. energy: -0.042 local terms energy: -163.843827 where: bonds (distance) C4'-P energy: -22.159 bonds (distance) P-C4' energy: -31.843 flat angles C4'-P-C4' energy: -33.021 flat angles P-C4'-P energy: -24.223 tors. eta vs tors. theta energy: -52.597 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: 2, replica: 6 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -590.448859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.448859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.578469 (E_RNA) where: Base-Base interactions energy: -431.078 where: short stacking energy: -161.806 Base-Backbone interact. energy: -0.000 local terms energy: -159.576883 where: bonds (distance) C4'-P energy: -22.674 bonds (distance) P-C4' energy: -32.919 flat angles C4'-P-C4' energy: -33.830 flat angles P-C4'-P energy: -21.395 tors. eta vs tors. theta energy: -48.759 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -592.448933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.448933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.025683 (E_RNA) where: Base-Base interactions energy: -432.361 where: short stacking energy: -168.373 Base-Backbone interact. energy: -0.157 local terms energy: -160.507756 where: bonds (distance) C4'-P energy: -24.678 bonds (distance) P-C4' energy: -29.018 flat angles C4'-P-C4' energy: -32.625 flat angles P-C4'-P energy: -23.703 tors. eta vs tors. theta energy: -50.484 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -583.639925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.639925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.993033 (E_RNA) where: Base-Base interactions energy: -428.737 where: short stacking energy: -164.071 Base-Backbone interact. energy: -0.020 local terms energy: -155.236149 where: bonds (distance) C4'-P energy: -22.711 bonds (distance) P-C4' energy: -26.987 flat angles C4'-P-C4' energy: -29.856 flat angles P-C4'-P energy: -24.552 tors. eta vs tors. theta energy: -51.130 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: 263 Temperature: 1.100000 Total energy: -568.445999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.445999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.576642 (E_RNA) where: Base-Base interactions energy: -415.926 where: short stacking energy: -156.306 Base-Backbone interact. energy: -0.002 local terms energy: -152.648348 where: bonds (distance) C4'-P energy: -26.345 bonds (distance) P-C4' energy: -29.614 flat angles C4'-P-C4' energy: -26.306 flat angles P-C4'-P energy: -23.785 tors. eta vs tors. theta energy: -46.599 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: 5 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -563.535010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.535010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.724775 (E_RNA) where: Base-Base interactions energy: -414.425 where: short stacking energy: -155.680 Base-Backbone interact. energy: -0.001 local terms energy: -149.298472 where: bonds (distance) C4'-P energy: -23.957 bonds (distance) P-C4' energy: -23.313 flat angles C4'-P-C4' energy: -27.334 flat angles P-C4'-P energy: -26.520 tors. eta vs tors. theta energy: -48.175 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: 8 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -563.045230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.045230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.203618 (E_RNA) where: Base-Base interactions energy: -411.022 where: short stacking energy: -158.389 Base-Backbone interact. energy: -0.002 local terms energy: -153.180106 where: bonds (distance) C4'-P energy: -23.876 bonds (distance) P-C4' energy: -26.799 flat angles C4'-P-C4' energy: -32.298 flat angles P-C4'-P energy: -22.778 tors. eta vs tors. theta energy: -47.430 Dist. restrs. and SS energy: 1.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -556.568783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.568783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.285723 (E_RNA) where: Base-Base interactions energy: -408.916 where: short stacking energy: -158.308 Base-Backbone interact. energy: -0.001 local terms energy: -148.368117 where: bonds (distance) C4'-P energy: -22.583 bonds (distance) P-C4' energy: -26.775 flat angles C4'-P-C4' energy: -32.362 flat angles P-C4'-P energy: -16.934 tors. eta vs tors. theta energy: -49.714 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -539.962340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.962340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.336162 (E_RNA) where: Base-Base interactions energy: -395.222 where: short stacking energy: -149.944 Base-Backbone interact. energy: -0.004 local terms energy: -145.110209 where: bonds (distance) C4'-P energy: -19.741 bonds (distance) P-C4' energy: -23.529 flat angles C4'-P-C4' energy: -30.629 flat angles P-C4'-P energy: -22.112 tors. eta vs tors. theta energy: -49.100 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -484.462894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.462894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.021319 (E_RNA) where: Base-Base interactions energy: -371.174 where: short stacking energy: -143.413 Base-Backbone interact. energy: 0.530 local terms energy: -133.377276 where: bonds (distance) C4'-P energy: -19.950 bonds (distance) P-C4' energy: -19.732 flat angles C4'-P-C4' energy: -26.603 flat angles P-C4'-P energy: -19.187 tors. eta vs tors. theta energy: -47.905 Dist. restrs. and SS energy: 19.558 (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: 10 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -599.289934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.289934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.507614 (E_RNA) where: Base-Base interactions energy: -431.682 where: short stacking energy: -166.139 Base-Backbone interact. energy: -0.004 local terms energy: -167.821587 where: bonds (distance) C4'-P energy: -25.020 bonds (distance) P-C4' energy: -30.744 flat angles C4'-P-C4' energy: -33.054 flat angles P-C4'-P energy: -28.795 tors. eta vs tors. theta energy: -50.209 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -582.300750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.300750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.452595 (E_RNA) where: Base-Base interactions energy: -422.366 where: short stacking energy: -161.298 Base-Backbone interact. energy: -0.001 local terms energy: -160.085663 where: bonds (distance) C4'-P energy: -28.686 bonds (distance) P-C4' energy: -30.454 flat angles C4'-P-C4' energy: -29.485 flat angles P-C4'-P energy: -22.849 tors. eta vs tors. theta energy: -48.611 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: 264 Temperature: 1.000000 Total energy: -583.158554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.158554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.608219 (E_RNA) where: Base-Base interactions energy: -426.553 where: short stacking energy: -160.988 Base-Backbone interact. energy: -0.042 local terms energy: -157.012721 where: bonds (distance) C4'-P energy: -22.420 bonds (distance) P-C4' energy: -28.823 flat angles C4'-P-C4' energy: -30.526 flat angles P-C4'-P energy: -25.605 tors. eta vs tors. theta energy: -49.640 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -584.705224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.705224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.813394 (E_RNA) where: Base-Base interactions energy: -429.988 where: short stacking energy: -163.717 Base-Backbone interact. energy: -0.000 local terms energy: -154.985197 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -27.120 flat angles C4'-P-C4' energy: -29.510 flat angles P-C4'-P energy: -24.637 tors. eta vs tors. theta energy: -48.461 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -564.129214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.129214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.939269 (E_RNA) where: Base-Base interactions energy: -414.377 where: short stacking energy: -155.145 Base-Backbone interact. energy: -0.004 local terms energy: -150.557922 where: bonds (distance) C4'-P energy: -24.024 bonds (distance) P-C4' energy: -25.811 flat angles C4'-P-C4' energy: -28.008 flat angles P-C4'-P energy: -22.655 tors. eta vs tors. theta energy: -50.060 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -569.464705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.464705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.539650 (E_RNA) where: Base-Base interactions energy: -422.837 where: short stacking energy: -161.861 Base-Backbone interact. energy: -0.003 local terms energy: -146.698785 where: bonds (distance) C4'-P energy: -27.961 bonds (distance) P-C4' energy: -18.672 flat angles C4'-P-C4' energy: -31.430 flat angles P-C4'-P energy: -20.208 tors. eta vs tors. theta energy: -48.428 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -562.286005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.286005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.168421 (E_RNA) where: Base-Base interactions energy: -409.280 where: short stacking energy: -162.954 Base-Backbone interact. energy: -0.004 local terms energy: -153.884546 where: bonds (distance) C4'-P energy: -27.521 bonds (distance) P-C4' energy: -26.374 flat angles C4'-P-C4' energy: -31.941 flat angles P-C4'-P energy: -19.582 tors. eta vs tors. theta energy: -48.466 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -542.127770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.127770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.526142 (E_RNA) where: Base-Base interactions energy: -402.246 where: short stacking energy: -150.857 Base-Backbone interact. energy: -0.000 local terms energy: -140.280104 where: bonds (distance) C4'-P energy: -19.371 bonds (distance) P-C4' energy: -26.274 flat angles C4'-P-C4' energy: -27.898 flat angles P-C4'-P energy: -18.125 tors. eta vs tors. theta energy: -48.612 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: 9, replica: 1 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -542.969857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.969857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.682506 (E_RNA) where: Base-Base interactions energy: -396.699 where: short stacking energy: -150.124 Base-Backbone interact. energy: -0.134 local terms energy: -147.257989 where: bonds (distance) C4'-P energy: -24.160 bonds (distance) P-C4' energy: -23.574 flat angles C4'-P-C4' energy: -24.662 flat angles P-C4'-P energy: -23.337 tors. eta vs tors. theta energy: -51.524 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.409 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -463.645157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.645157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.384192 (E_RNA) where: Base-Base interactions energy: -368.026 where: short stacking energy: -139.884 Base-Backbone interact. energy: -0.047 local terms energy: -124.625554 where: bonds (distance) C4'-P energy: -23.277 bonds (distance) P-C4' energy: -19.032 flat angles C4'-P-C4' energy: -20.703 flat angles P-C4'-P energy: -15.832 tors. eta vs tors. theta energy: -45.781 Dist. restrs. and SS energy: 27.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.315 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -594.504790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.504790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.873866 (E_RNA) where: Base-Base interactions energy: -428.611 where: short stacking energy: -162.600 Base-Backbone interact. energy: -0.003 local terms energy: -166.259559 where: bonds (distance) C4'-P energy: -29.791 bonds (distance) P-C4' energy: -31.961 flat angles C4'-P-C4' energy: -29.254 flat angles P-C4'-P energy: -23.397 tors. eta vs tors. theta energy: -51.857 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -588.143917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.143917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.276846 (E_RNA) where: Base-Base interactions energy: -423.093 where: short stacking energy: -162.349 Base-Backbone interact. energy: -0.001 local terms energy: -165.183068 where: bonds (distance) C4'-P energy: -29.060 bonds (distance) P-C4' energy: -26.619 flat angles C4'-P-C4' energy: -34.494 flat angles P-C4'-P energy: -24.165 tors. eta vs tors. theta energy: -50.845 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -574.405780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.405780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.481509 (E_RNA) where: Base-Base interactions energy: -422.774 where: short stacking energy: -163.825 Base-Backbone interact. energy: -0.010 local terms energy: -151.696874 where: bonds (distance) C4'-P energy: -22.335 bonds (distance) P-C4' energy: -24.117 flat angles C4'-P-C4' energy: -34.453 flat angles P-C4'-P energy: -22.149 tors. eta vs tors. theta energy: -48.642 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -584.198725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.198725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.424037 (E_RNA) where: Base-Base interactions energy: -417.141 where: short stacking energy: -155.237 Base-Backbone interact. energy: 0.626 local terms energy: -167.909169 where: bonds (distance) C4'-P energy: -27.443 bonds (distance) P-C4' energy: -30.330 flat angles C4'-P-C4' energy: -33.225 flat angles P-C4'-P energy: -25.307 tors. eta vs tors. theta energy: -51.604 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: 5 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -564.690634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.690634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.137328 (E_RNA) where: Base-Base interactions energy: -414.513 where: short stacking energy: -164.501 Base-Backbone interact. energy: -0.006 local terms energy: -150.618060 where: bonds (distance) C4'-P energy: -27.869 bonds (distance) P-C4' energy: -15.122 flat angles C4'-P-C4' energy: -32.410 flat angles P-C4'-P energy: -24.378 tors. eta vs tors. theta energy: -50.839 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: 8 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -563.028795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.028795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.335366 (E_RNA) where: Base-Base interactions energy: -417.829 where: short stacking energy: -158.958 Base-Backbone interact. energy: -0.002 local terms energy: -145.504989 where: bonds (distance) C4'-P energy: -19.941 bonds (distance) P-C4' energy: -25.344 flat angles C4'-P-C4' energy: -26.927 flat angles P-C4'-P energy: -23.033 tors. eta vs tors. theta energy: -50.260 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: 9 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -552.239413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.239413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.723060 (E_RNA) where: Base-Base interactions energy: -408.066 where: short stacking energy: -158.933 Base-Backbone interact. energy: -0.001 local terms energy: -144.656309 where: bonds (distance) C4'-P energy: -18.161 bonds (distance) P-C4' energy: -21.904 flat angles C4'-P-C4' energy: -29.815 flat angles P-C4'-P energy: -25.933 tors. eta vs tors. theta energy: -48.843 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: 7 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -552.391967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.391967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.464955 (E_RNA) where: Base-Base interactions energy: -406.119 where: short stacking energy: -153.401 Base-Backbone interact. energy: -0.001 local terms energy: -146.345102 where: bonds (distance) C4'-P energy: -24.337 bonds (distance) P-C4' energy: -22.913 flat angles C4'-P-C4' energy: -29.214 flat angles P-C4'-P energy: -22.564 tors. eta vs tors. theta energy: -47.318 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: 9, replica: 1 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -528.508455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.508455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.921577 (E_RNA) where: Base-Base interactions energy: -392.472 where: short stacking energy: -157.036 Base-Backbone interact. energy: -0.108 local terms energy: -136.341267 where: bonds (distance) C4'-P energy: -18.270 bonds (distance) P-C4' energy: -23.069 flat angles C4'-P-C4' energy: -31.596 flat angles P-C4'-P energy: -17.293 tors. eta vs tors. theta energy: -46.114 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -462.600084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.600084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.447065 (E_RNA) where: Base-Base interactions energy: -358.167 where: short stacking energy: -153.445 Base-Backbone interact. energy: -0.130 local terms energy: -131.149823 where: bonds (distance) C4'-P energy: -22.166 bonds (distance) P-C4' energy: -22.323 flat angles C4'-P-C4' energy: -27.208 flat angles P-C4'-P energy: -15.861 tors. eta vs tors. theta energy: -43.591 Dist. restrs. and SS energy: 26.847 (S_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: 266 Temperature: 0.900000 Total energy: -598.279483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.279483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.863115 (E_RNA) where: Base-Base interactions energy: -428.752 where: short stacking energy: -165.359 Base-Backbone interact. energy: -0.241 local terms energy: -169.870198 where: bonds (distance) C4'-P energy: -30.209 bonds (distance) P-C4' energy: -26.645 flat angles C4'-P-C4' energy: -35.143 flat angles P-C4'-P energy: -26.968 tors. eta vs tors. theta energy: -50.905 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -586.798089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.798089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.312035 (E_RNA) where: Base-Base interactions energy: -422.945 where: short stacking energy: -162.693 Base-Backbone interact. energy: -0.004 local terms energy: -164.363508 where: bonds (distance) C4'-P energy: -27.907 bonds (distance) P-C4' energy: -27.046 flat angles C4'-P-C4' energy: -31.862 flat angles P-C4'-P energy: -26.213 tors. eta vs tors. theta energy: -51.336 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -580.021624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.021624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.474095 (E_RNA) where: Base-Base interactions energy: -431.589 where: short stacking energy: -166.230 Base-Backbone interact. energy: -0.001 local terms energy: -148.883205 where: bonds (distance) C4'-P energy: -25.442 bonds (distance) P-C4' energy: -28.187 flat angles C4'-P-C4' energy: -26.018 flat angles P-C4'-P energy: -20.918 tors. eta vs tors. theta energy: -48.319 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: 266 Temperature: 1.050000 Total energy: -580.002306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.002306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.268718 (E_RNA) where: Base-Base interactions energy: -427.584 where: short stacking energy: -164.127 Base-Backbone interact. energy: -0.009 local terms energy: -152.675920 where: bonds (distance) C4'-P energy: -20.113 bonds (distance) P-C4' energy: -23.218 flat angles C4'-P-C4' energy: -33.807 flat angles P-C4'-P energy: -24.071 tors. eta vs tors. theta energy: -51.467 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: 266 Temperature: 1.100000 Total energy: -558.475086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.475086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.782000 (E_RNA) where: Base-Base interactions energy: -409.542 where: short stacking energy: -152.059 Base-Backbone interact. energy: -0.002 local terms energy: -149.238334 where: bonds (distance) C4'-P energy: -21.554 bonds (distance) P-C4' energy: -22.564 flat angles C4'-P-C4' energy: -33.346 flat angles P-C4'-P energy: -23.031 tors. eta vs tors. theta energy: -48.744 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -538.275625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.275625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.608108 (E_RNA) where: Base-Base interactions energy: -393.029 where: short stacking energy: -144.726 Base-Backbone interact. energy: -0.016 local terms energy: -145.562804 where: bonds (distance) C4'-P energy: -20.078 bonds (distance) P-C4' energy: -31.685 flat angles C4'-P-C4' energy: -30.552 flat angles P-C4'-P energy: -16.917 tors. eta vs tors. theta energy: -46.331 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: 266 Temperature: 1.200000 Total energy: -555.619235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.619235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.370296 (E_RNA) where: Base-Base interactions energy: -412.626 where: short stacking energy: -158.231 Base-Backbone interact. energy: -0.005 local terms energy: -143.738733 where: bonds (distance) C4'-P energy: -27.427 bonds (distance) P-C4' energy: -19.392 flat angles C4'-P-C4' energy: -30.320 flat angles P-C4'-P energy: -16.739 tors. eta vs tors. theta energy: -49.861 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: 9 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -537.339555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.339555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.557524 (E_RNA) where: Base-Base interactions energy: -394.658 where: short stacking energy: -147.237 Base-Backbone interact. energy: -0.007 local terms energy: -142.892926 where: bonds (distance) C4'-P energy: -17.440 bonds (distance) P-C4' energy: -30.506 flat angles C4'-P-C4' energy: -29.552 flat angles P-C4'-P energy: -18.601 tors. eta vs tors. theta energy: -46.794 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -518.133495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.133495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.724919 (E_RNA) where: Base-Base interactions energy: -395.997 where: short stacking energy: -152.993 Base-Backbone interact. energy: -0.006 local terms energy: -123.933127 where: bonds (distance) C4'-P energy: -20.906 bonds (distance) P-C4' energy: -23.090 flat angles C4'-P-C4' energy: -25.099 flat angles P-C4'-P energy: -10.921 tors. eta vs tors. theta energy: -43.917 Dist. restrs. and SS energy: 1.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -455.771845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.771845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.997069 (E_RNA) where: Base-Base interactions energy: -351.110 where: short stacking energy: -129.465 Base-Backbone interact. energy: -0.048 local terms energy: -127.785016 where: bonds (distance) C4'-P energy: -23.600 bonds (distance) P-C4' energy: -25.467 flat angles C4'-P-C4' energy: -27.572 flat angles P-C4'-P energy: -12.049 tors. eta vs tors. theta energy: -39.099 Dist. restrs. and SS energy: 22.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.946 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -601.858477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.858477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.026692 (E_RNA) where: Base-Base interactions energy: -431.761 where: short stacking energy: -164.314 Base-Backbone interact. energy: -0.001 local terms energy: -170.264661 where: bonds (distance) C4'-P energy: -26.387 bonds (distance) P-C4' energy: -32.676 flat angles C4'-P-C4' energy: -32.484 flat angles P-C4'-P energy: -28.042 tors. eta vs tors. theta energy: -50.676 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: 267 Temperature: 0.950000 Total energy: -588.089047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.089047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.294943 (E_RNA) where: Base-Base interactions energy: -424.798 where: short stacking energy: -161.943 Base-Backbone interact. energy: -0.000 local terms energy: -163.497078 where: bonds (distance) C4'-P energy: -26.379 bonds (distance) P-C4' energy: -30.114 flat angles C4'-P-C4' energy: -34.864 flat angles P-C4'-P energy: -23.430 tors. eta vs tors. theta energy: -48.710 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -581.182894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.182894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.245363 (E_RNA) where: Base-Base interactions energy: -421.317 where: short stacking energy: -158.765 Base-Backbone interact. energy: -0.002 local terms energy: -159.926403 where: bonds (distance) C4'-P energy: -23.030 bonds (distance) P-C4' energy: -30.456 flat angles C4'-P-C4' energy: -33.988 flat angles P-C4'-P energy: -22.694 tors. eta vs tors. theta energy: -49.758 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -571.910381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.910381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.046593 (E_RNA) where: Base-Base interactions energy: -412.508 where: short stacking energy: -158.983 Base-Backbone interact. energy: -0.059 local terms energy: -159.479906 where: bonds (distance) C4'-P energy: -29.393 bonds (distance) P-C4' energy: -30.747 flat angles C4'-P-C4' energy: -30.443 flat angles P-C4'-P energy: -20.313 tors. eta vs tors. theta energy: -48.583 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -560.028882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.028882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.549632 (E_RNA) where: Base-Base interactions energy: -416.671 where: short stacking energy: -155.269 Base-Backbone interact. energy: -0.005 local terms energy: -143.873673 where: bonds (distance) C4'-P energy: -24.068 bonds (distance) P-C4' energy: -26.904 flat angles C4'-P-C4' energy: -30.148 flat angles P-C4'-P energy: -17.297 tors. eta vs tors. theta energy: -45.456 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -568.341591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.341591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.626418 (E_RNA) where: Base-Base interactions energy: -419.134 where: short stacking energy: -159.083 Base-Backbone interact. energy: -0.006 local terms energy: -149.485728 where: bonds (distance) C4'-P energy: -25.442 bonds (distance) P-C4' energy: -18.059 flat angles C4'-P-C4' energy: -30.583 flat angles P-C4'-P energy: -25.794 tors. eta vs tors. theta energy: -49.607 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -546.910127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.910127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.150464 (E_RNA) where: Base-Base interactions energy: -401.716 where: short stacking energy: -149.175 Base-Backbone interact. energy: -0.004 local terms energy: -145.430602 where: bonds (distance) C4'-P energy: -20.212 bonds (distance) P-C4' energy: -24.767 flat angles C4'-P-C4' energy: -33.342 flat angles P-C4'-P energy: -22.280 tors. eta vs tors. theta energy: -44.829 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: 8, replica: 1 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -544.671172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.671172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.147693 (E_RNA) where: Base-Base interactions energy: -396.646 where: short stacking energy: -158.464 Base-Backbone interact. energy: -0.005 local terms energy: -149.496925 where: bonds (distance) C4'-P energy: -26.460 bonds (distance) P-C4' energy: -22.558 flat angles C4'-P-C4' energy: -33.288 flat angles P-C4'-P energy: -15.494 tors. eta vs tors. theta energy: -51.696 Dist. restrs. and SS energy: 1.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -508.342035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.342035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.835815 (E_RNA) where: Base-Base interactions energy: -376.625 where: short stacking energy: -134.293 Base-Backbone interact. energy: -0.326 local terms energy: -131.885076 where: bonds (distance) C4'-P energy: -26.569 bonds (distance) P-C4' energy: -18.604 flat angles C4'-P-C4' energy: -24.950 flat angles P-C4'-P energy: -15.759 tors. eta vs tors. theta energy: -46.003 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -480.669837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.669837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.388031 (E_RNA) where: Base-Base interactions energy: -374.829 where: short stacking energy: -147.335 Base-Backbone interact. energy: -0.002 local terms energy: -131.593751 where: bonds (distance) C4'-P energy: -20.136 bonds (distance) P-C4' energy: -18.065 flat angles C4'-P-C4' energy: -27.652 flat angles P-C4'-P energy: -17.754 tors. eta vs tors. theta energy: -47.987 Dist. restrs. and SS energy: 25.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -594.204151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.204151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.479206 (E_RNA) where: Base-Base interactions energy: -431.379 where: short stacking energy: -169.860 Base-Backbone interact. energy: -0.001 local terms energy: -163.099345 where: bonds (distance) C4'-P energy: -29.318 bonds (distance) P-C4' energy: -31.314 flat angles C4'-P-C4' energy: -31.105 flat angles P-C4'-P energy: -21.583 tors. eta vs tors. theta energy: -49.779 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: 6 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -587.249896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.249896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.296597 (E_RNA) where: Base-Base interactions energy: -428.269 where: short stacking energy: -162.138 Base-Backbone interact. energy: -0.005 local terms energy: -159.022916 where: bonds (distance) C4'-P energy: -28.102 bonds (distance) P-C4' energy: -26.949 flat angles C4'-P-C4' energy: -27.738 flat angles P-C4'-P energy: -25.953 tors. eta vs tors. theta energy: -50.282 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -575.851063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.851063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.212189 (E_RNA) where: Base-Base interactions energy: -418.030 where: short stacking energy: -160.507 Base-Backbone interact. energy: -0.130 local terms energy: -158.052136 where: bonds (distance) C4'-P energy: -24.258 bonds (distance) P-C4' energy: -29.302 flat angles C4'-P-C4' energy: -32.495 flat angles P-C4'-P energy: -24.120 tors. eta vs tors. theta energy: -47.877 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -575.410511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.410511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.724367 (E_RNA) where: Base-Base interactions energy: -411.285 where: short stacking energy: -155.015 Base-Backbone interact. energy: -0.000 local terms energy: -164.439112 where: bonds (distance) C4'-P energy: -26.831 bonds (distance) P-C4' energy: -26.252 flat angles C4'-P-C4' energy: -34.907 flat angles P-C4'-P energy: -28.269 tors. eta vs tors. theta energy: -48.181 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: 7 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -561.675983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.675983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.983959 (E_RNA) where: Base-Base interactions energy: -414.970 where: short stacking energy: -159.782 Base-Backbone interact. energy: -0.045 local terms energy: -146.969332 where: bonds (distance) C4'-P energy: -16.887 bonds (distance) P-C4' energy: -27.329 flat angles C4'-P-C4' energy: -28.730 flat angles P-C4'-P energy: -24.824 tors. eta vs tors. theta energy: -49.199 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: 8 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -559.067525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.067525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.407222 (E_RNA) where: Base-Base interactions energy: -411.927 where: short stacking energy: -157.328 Base-Backbone interact. energy: -0.004 local terms energy: -147.476276 where: bonds (distance) C4'-P energy: -22.716 bonds (distance) P-C4' energy: -29.096 flat angles C4'-P-C4' energy: -27.542 flat angles P-C4'-P energy: -17.667 tors. eta vs tors. theta energy: -50.455 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: 1 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -552.621222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.621222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.988816 (E_RNA) where: Base-Base interactions energy: -389.080 where: short stacking energy: -141.253 Base-Backbone interact. energy: -0.013 local terms energy: -163.896039 where: bonds (distance) C4'-P energy: -32.155 bonds (distance) P-C4' energy: -27.111 flat angles C4'-P-C4' energy: -31.225 flat angles P-C4'-P energy: -23.424 tors. eta vs tors. theta energy: -49.981 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: 8, replica: 5 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -528.337533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.337533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.120173 (E_RNA) where: Base-Base interactions energy: -385.168 where: short stacking energy: -152.320 Base-Backbone interact. energy: -0.011 local terms energy: -143.941028 where: bonds (distance) C4'-P energy: -17.299 bonds (distance) P-C4' energy: -27.944 flat angles C4'-P-C4' energy: -26.779 flat angles P-C4'-P energy: -23.552 tors. eta vs tors. theta energy: -48.367 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -519.765673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.765673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.182990 (E_RNA) where: Base-Base interactions energy: -393.912 where: short stacking energy: -149.364 Base-Backbone interact. energy: -0.029 local terms energy: -126.241431 where: bonds (distance) C4'-P energy: -14.088 bonds (distance) P-C4' energy: -22.317 flat angles C4'-P-C4' energy: -23.080 flat angles P-C4'-P energy: -23.707 tors. eta vs tors. theta energy: -43.050 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: 3 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -471.724945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.724945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.819647 (E_RNA) where: Base-Base interactions energy: -352.893 where: short stacking energy: -140.717 Base-Backbone interact. energy: -0.008 local terms energy: -141.918369 where: bonds (distance) C4'-P energy: -24.479 bonds (distance) P-C4' energy: -19.901 flat angles C4'-P-C4' energy: -31.778 flat angles P-C4'-P energy: -20.815 tors. eta vs tors. theta energy: -44.946 Dist. restrs. and SS energy: 23.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -607.078303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.078303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.130479 (E_RNA) where: Base-Base interactions energy: -434.328 where: short stacking energy: -165.778 Base-Backbone interact. energy: -0.010 local terms energy: -172.792622 where: bonds (distance) C4'-P energy: -32.285 bonds (distance) P-C4' energy: -32.507 flat angles C4'-P-C4' energy: -33.740 flat angles P-C4'-P energy: -21.480 tors. eta vs tors. theta energy: -52.780 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: 2 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -592.254789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.254789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.307636 (E_RNA) where: Base-Base interactions energy: -432.745 where: short stacking energy: -166.409 Base-Backbone interact. energy: -0.001 local terms energy: -159.560902 where: bonds (distance) C4'-P energy: -31.573 bonds (distance) P-C4' energy: -24.236 flat angles C4'-P-C4' energy: -30.308 flat angles P-C4'-P energy: -22.193 tors. eta vs tors. theta energy: -51.251 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -586.599985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.599985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.696604 (E_RNA) where: Base-Base interactions energy: -427.924 where: short stacking energy: -162.894 Base-Backbone interact. energy: -0.239 local terms energy: -158.532916 where: bonds (distance) C4'-P energy: -26.998 bonds (distance) P-C4' energy: -27.252 flat angles C4'-P-C4' energy: -32.678 flat angles P-C4'-P energy: -23.284 tors. eta vs tors. theta energy: -48.320 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: 4, replica: 7 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -583.095698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.095698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.477954 (E_RNA) where: Base-Base interactions energy: -416.971 where: short stacking energy: -156.476 Base-Backbone interact. energy: -0.001 local terms energy: -166.505672 where: bonds (distance) C4'-P energy: -28.842 bonds (distance) P-C4' energy: -28.144 flat angles C4'-P-C4' energy: -30.529 flat angles P-C4'-P energy: -28.142 tors. eta vs tors. theta energy: -50.848 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: 5, replica: 10 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -572.787244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.787244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.135631 (E_RNA) where: Base-Base interactions energy: -411.938 where: short stacking energy: -153.598 Base-Backbone interact. energy: -0.001 local terms energy: -161.196727 where: bonds (distance) C4'-P energy: -25.960 bonds (distance) P-C4' energy: -29.444 flat angles C4'-P-C4' energy: -32.069 flat angles P-C4'-P energy: -22.058 tors. eta vs tors. theta energy: -51.666 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -566.492991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.492991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.794436 (E_RNA) where: Base-Base interactions energy: -413.992 where: short stacking energy: -152.615 Base-Backbone interact. energy: -0.001 local terms energy: -152.801936 where: bonds (distance) C4'-P energy: -26.434 bonds (distance) P-C4' energy: -23.793 flat angles C4'-P-C4' energy: -31.233 flat angles P-C4'-P energy: -21.412 tors. eta vs tors. theta energy: -49.930 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: 8 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -557.556757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.556757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.938764 (E_RNA) where: Base-Base interactions energy: -397.353 where: short stacking energy: -156.937 Base-Backbone interact. energy: -0.007 local terms energy: -160.578575 where: bonds (distance) C4'-P energy: -26.825 bonds (distance) P-C4' energy: -26.944 flat angles C4'-P-C4' energy: -31.899 flat angles P-C4'-P energy: -22.554 tors. eta vs tors. theta energy: -52.356 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: 5 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -537.353242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.353242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.141990 (E_RNA) where: Base-Base interactions energy: -403.649 where: short stacking energy: -155.355 Base-Backbone interact. energy: -0.005 local terms energy: -134.487820 where: bonds (distance) C4'-P energy: -14.552 bonds (distance) P-C4' energy: -22.587 flat angles C4'-P-C4' energy: -29.981 flat angles P-C4'-P energy: -19.232 tors. eta vs tors. theta energy: -48.135 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: 9, replica: 9 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -487.289811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.289811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.095411 (E_RNA) where: Base-Base interactions energy: -360.125 where: short stacking energy: -137.394 Base-Backbone interact. energy: -0.155 local terms energy: -127.815115 where: bonds (distance) C4'-P energy: -16.406 bonds (distance) P-C4' energy: -25.858 flat angles C4'-P-C4' energy: -22.818 flat angles P-C4'-P energy: -20.515 tors. eta vs tors. theta energy: -42.217 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: 269 Temperature: 1.350000 Total energy: -457.233178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.233178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.985269 (E_RNA) where: Base-Base interactions energy: -341.501 where: short stacking energy: -129.599 Base-Backbone interact. energy: -0.000 local terms energy: -145.483724 where: bonds (distance) C4'-P energy: -26.318 bonds (distance) P-C4' energy: -24.680 flat angles C4'-P-C4' energy: -27.666 flat angles P-C4'-P energy: -22.728 tors. eta vs tors. theta energy: -44.092 Dist. restrs. and SS energy: 29.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -595.915826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.915826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.249299 (E_RNA) where: Base-Base interactions energy: -430.421 where: short stacking energy: -159.454 Base-Backbone interact. energy: -0.000 local terms energy: -165.828112 where: bonds (distance) C4'-P energy: -31.705 bonds (distance) P-C4' energy: -21.850 flat angles C4'-P-C4' energy: -35.804 flat angles P-C4'-P energy: -25.231 tors. eta vs tors. theta energy: -51.238 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -588.498314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.498314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.658496 (E_RNA) where: Base-Base interactions energy: -424.875 where: short stacking energy: -160.317 Base-Backbone interact. energy: -0.001 local terms energy: -163.782060 where: bonds (distance) C4'-P energy: -30.112 bonds (distance) P-C4' energy: -26.204 flat angles C4'-P-C4' energy: -31.302 flat angles P-C4'-P energy: -26.447 tors. eta vs tors. theta energy: -49.718 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -577.879836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.879836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.188144 (E_RNA) where: Base-Base interactions energy: -427.111 where: short stacking energy: -161.301 Base-Backbone interact. energy: -0.001 local terms energy: -151.075983 where: bonds (distance) C4'-P energy: -23.263 bonds (distance) P-C4' energy: -21.403 flat angles C4'-P-C4' energy: -34.609 flat angles P-C4'-P energy: -22.246 tors. eta vs tors. theta energy: -49.554 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: 6 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -571.032986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.032986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.518561 (E_RNA) where: Base-Base interactions energy: -424.164 where: short stacking energy: -159.504 Base-Backbone interact. energy: -0.001 local terms energy: -147.353620 where: bonds (distance) C4'-P energy: -21.195 bonds (distance) P-C4' energy: -29.618 flat angles C4'-P-C4' energy: -24.703 flat angles P-C4'-P energy: -22.384 tors. eta vs tors. theta energy: -49.452 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -571.949036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.949036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.331848 (E_RNA) where: Base-Base interactions energy: -416.413 where: short stacking energy: -160.342 Base-Backbone interact. energy: -0.001 local terms energy: -156.109388 where: bonds (distance) C4'-P energy: -24.894 bonds (distance) P-C4' energy: -31.897 flat angles C4'-P-C4' energy: -28.874 flat angles P-C4'-P energy: -20.291 tors. eta vs tors. theta energy: -50.154 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -550.943443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.943443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.337750 (E_RNA) where: Base-Base interactions energy: -417.142 where: short stacking energy: -156.710 Base-Backbone interact. energy: -0.001 local terms energy: -134.194566 where: bonds (distance) C4'-P energy: -20.770 bonds (distance) P-C4' energy: -19.866 flat angles C4'-P-C4' energy: -30.158 flat angles P-C4'-P energy: -17.069 tors. eta vs tors. theta energy: -46.332 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: 5 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -557.165990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.165990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.833225 (E_RNA) where: Base-Base interactions energy: -403.608 where: short stacking energy: -152.482 Base-Backbone interact. energy: -0.001 local terms energy: -154.224744 where: bonds (distance) C4'-P energy: -27.508 bonds (distance) P-C4' energy: -26.632 flat angles C4'-P-C4' energy: -29.899 flat angles P-C4'-P energy: -22.711 tors. eta vs tors. theta energy: -47.475 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: 8, replica: 8 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -542.714389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.714389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.175876 (E_RNA) where: Base-Base interactions energy: -401.626 where: short stacking energy: -148.755 Base-Backbone interact. energy: -0.005 local terms energy: -141.544623 where: bonds (distance) C4'-P energy: -26.927 bonds (distance) P-C4' energy: -26.226 flat angles C4'-P-C4' energy: -23.250 flat angles P-C4'-P energy: -19.436 tors. eta vs tors. theta energy: -45.707 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -509.982557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.982557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.351314 (E_RNA) where: Base-Base interactions energy: -377.016 where: short stacking energy: -146.980 Base-Backbone interact. energy: -0.266 local terms energy: -134.183145 where: bonds (distance) C4'-P energy: -28.029 bonds (distance) P-C4' energy: -21.279 flat angles C4'-P-C4' energy: -21.243 flat angles P-C4'-P energy: -19.385 tors. eta vs tors. theta energy: -44.248 Dist. restrs. and SS energy: 1.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -435.580773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.580773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.060837 (E_RNA) where: Base-Base interactions energy: -346.178 where: short stacking energy: -139.372 Base-Backbone interact. energy: -0.171 local terms energy: -115.711948 where: bonds (distance) C4'-P energy: -17.403 bonds (distance) P-C4' energy: -17.006 flat angles C4'-P-C4' energy: -23.291 flat angles P-C4'-P energy: -18.845 tors. eta vs tors. theta energy: -39.167 Dist. restrs. and SS energy: 26.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -600.324192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.324192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.444646 (E_RNA) where: Base-Base interactions energy: -433.681 where: short stacking energy: -167.539 Base-Backbone interact. energy: -0.000 local terms energy: -166.763283 where: bonds (distance) C4'-P energy: -28.661 bonds (distance) P-C4' energy: -27.008 flat angles C4'-P-C4' energy: -33.443 flat angles P-C4'-P energy: -27.273 tors. eta vs tors. theta energy: -50.377 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: 7 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -582.866636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.866636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.017504 (E_RNA) where: Base-Base interactions energy: -426.394 where: short stacking energy: -163.815 Base-Backbone interact. energy: -0.575 local terms energy: -156.048840 where: bonds (distance) C4'-P energy: -23.493 bonds (distance) P-C4' energy: -25.935 flat angles C4'-P-C4' energy: -33.411 flat angles P-C4'-P energy: -23.102 tors. eta vs tors. theta energy: -50.108 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -582.250840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.250840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.296533 (E_RNA) where: Base-Base interactions energy: -418.073 where: short stacking energy: -159.397 Base-Backbone interact. energy: -0.010 local terms energy: -164.213686 where: bonds (distance) C4'-P energy: -27.493 bonds (distance) P-C4' energy: -28.553 flat angles C4'-P-C4' energy: -34.122 flat angles P-C4'-P energy: -22.063 tors. eta vs tors. theta energy: -51.982 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: 1 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -570.574560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.574560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.835137 (E_RNA) where: Base-Base interactions energy: -412.549 where: short stacking energy: -155.139 Base-Backbone interact. energy: -0.000 local terms energy: -158.563198 where: bonds (distance) C4'-P energy: -22.198 bonds (distance) P-C4' energy: -27.526 flat angles C4'-P-C4' energy: -29.019 flat angles P-C4'-P energy: -29.449 tors. eta vs tors. theta energy: -50.372 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -574.319723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.319723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.649825 (E_RNA) where: Base-Base interactions energy: -418.695 where: short stacking energy: -158.424 Base-Backbone interact. energy: -0.008 local terms energy: -155.947079 where: bonds (distance) C4'-P energy: -23.795 bonds (distance) P-C4' energy: -25.512 flat angles C4'-P-C4' energy: -31.179 flat angles P-C4'-P energy: -25.618 tors. eta vs tors. theta energy: -49.844 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: 10 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -562.288069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.288069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.818014 (E_RNA) where: Base-Base interactions energy: -412.496 where: short stacking energy: -155.525 Base-Backbone interact. energy: -0.001 local terms energy: -150.320454 where: bonds (distance) C4'-P energy: -22.097 bonds (distance) P-C4' energy: -32.086 flat angles C4'-P-C4' energy: -25.527 flat angles P-C4'-P energy: -23.202 tors. eta vs tors. theta energy: -47.409 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -559.276455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.276455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.931310 (E_RNA) where: Base-Base interactions energy: -418.240 where: short stacking energy: -161.059 Base-Backbone interact. energy: -0.002 local terms energy: -141.689774 where: bonds (distance) C4'-P energy: -21.176 bonds (distance) P-C4' energy: -25.290 flat angles C4'-P-C4' energy: -27.350 flat angles P-C4'-P energy: -18.775 tors. eta vs tors. theta energy: -49.100 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -545.269289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.269289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.006902 (E_RNA) where: Base-Base interactions energy: -408.628 where: short stacking energy: -157.693 Base-Backbone interact. energy: -0.006 local terms energy: -137.372806 where: bonds (distance) C4'-P energy: -14.721 bonds (distance) P-C4' energy: -27.338 flat angles C4'-P-C4' energy: -25.345 flat angles P-C4'-P energy: -21.545 tors. eta vs tors. theta energy: -48.424 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -540.830977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.830977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.212998 (E_RNA) where: Base-Base interactions energy: -400.353 where: short stacking energy: -146.951 Base-Backbone interact. energy: -0.005 local terms energy: -141.424247 where: bonds (distance) C4'-P energy: -19.780 bonds (distance) P-C4' energy: -22.924 flat angles C4'-P-C4' energy: -30.736 flat angles P-C4'-P energy: -20.869 tors. eta vs tors. theta energy: -47.116 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.570 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -461.519262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.519262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.238994 (E_RNA) where: Base-Base interactions energy: -358.765 where: short stacking energy: -146.165 Base-Backbone interact. energy: 0.259 local terms energy: -135.202018 where: bonds (distance) C4'-P energy: -21.913 bonds (distance) P-C4' energy: -21.730 flat angles C4'-P-C4' energy: -27.479 flat angles P-C4'-P energy: -20.310 tors. eta vs tors. theta energy: -43.770 Dist. restrs. and SS energy: 31.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.469 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -603.573044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.573044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.836962 (E_RNA) where: Base-Base interactions energy: -437.826 where: short stacking energy: -169.939 Base-Backbone interact. energy: -0.001 local terms energy: -166.010314 where: bonds (distance) C4'-P energy: -22.717 bonds (distance) P-C4' energy: -30.954 flat angles C4'-P-C4' energy: -33.938 flat angles P-C4'-P energy: -27.401 tors. eta vs tors. theta energy: -50.999 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -586.696595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.696595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.773502 (E_RNA) where: Base-Base interactions energy: -427.889 where: short stacking energy: -163.187 Base-Backbone interact. energy: -0.002 local terms energy: -158.882930 where: bonds (distance) C4'-P energy: -28.111 bonds (distance) P-C4' energy: -24.460 flat angles C4'-P-C4' energy: -30.104 flat angles P-C4'-P energy: -24.454 tors. eta vs tors. theta energy: -51.754 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: 4 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -576.415126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.415126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.774578 (E_RNA) where: Base-Base interactions energy: -421.627 where: short stacking energy: -164.549 Base-Backbone interact. energy: -0.207 local terms energy: -154.940693 where: bonds (distance) C4'-P energy: -24.822 bonds (distance) P-C4' energy: -27.683 flat angles C4'-P-C4' energy: -27.671 flat angles P-C4'-P energy: -24.359 tors. eta vs tors. theta energy: -50.405 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -575.373519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.373519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.885368 (E_RNA) where: Base-Base interactions energy: -429.370 where: short stacking energy: -162.883 Base-Backbone interact. energy: -0.004 local terms energy: -146.592304 where: bonds (distance) C4'-P energy: -26.405 bonds (distance) P-C4' energy: -21.874 flat angles C4'-P-C4' energy: -29.942 flat angles P-C4'-P energy: -19.756 tors. eta vs tors. theta energy: -48.616 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -568.053858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.053858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.544052 (E_RNA) where: Base-Base interactions energy: -413.992 where: short stacking energy: -153.889 Base-Backbone interact. energy: -0.001 local terms energy: -154.550612 where: bonds (distance) C4'-P energy: -25.779 bonds (distance) P-C4' energy: -29.254 flat angles C4'-P-C4' energy: -30.482 flat angles P-C4'-P energy: -17.872 tors. eta vs tors. theta energy: -51.163 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: 10 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -551.731414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.731414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.037202 (E_RNA) where: Base-Base interactions energy: -402.317 where: short stacking energy: -151.863 Base-Backbone interact. energy: -0.003 local terms energy: -149.716902 where: bonds (distance) C4'-P energy: -25.605 bonds (distance) P-C4' energy: -23.202 flat angles C4'-P-C4' energy: -27.607 flat angles P-C4'-P energy: -24.510 tors. eta vs tors. theta energy: -48.792 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: 8 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -558.016736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.016736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.371679 (E_RNA) where: Base-Base interactions energy: -408.403 where: short stacking energy: -161.849 Base-Backbone interact. energy: -0.014 local terms energy: -149.954282 where: bonds (distance) C4'-P energy: -25.032 bonds (distance) P-C4' energy: -20.779 flat angles C4'-P-C4' energy: -33.241 flat angles P-C4'-P energy: -22.874 tors. eta vs tors. theta energy: -48.028 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: 5 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -536.289897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.289897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.428885 (E_RNA) where: Base-Base interactions energy: -402.115 where: short stacking energy: -154.681 Base-Backbone interact. energy: -0.011 local terms energy: -134.303426 where: bonds (distance) C4'-P energy: -21.088 bonds (distance) P-C4' energy: -24.970 flat angles C4'-P-C4' energy: -24.832 flat angles P-C4'-P energy: -17.007 tors. eta vs tors. theta energy: -46.406 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: 9, replica: 9 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -546.720329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.720329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.147606 (E_RNA) where: Base-Base interactions energy: -398.190 where: short stacking energy: -152.412 Base-Backbone interact. energy: -0.012 local terms energy: -149.392074 where: bonds (distance) C4'-P energy: -26.975 bonds (distance) P-C4' energy: -27.337 flat angles C4'-P-C4' energy: -29.401 flat angles P-C4'-P energy: -18.778 tors. eta vs tors. theta energy: -46.901 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.446 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -479.301893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.301893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.706905 (E_RNA) where: Base-Base interactions energy: -375.772 where: short stacking energy: -156.283 Base-Backbone interact. energy: -0.159 local terms energy: -131.775297 where: bonds (distance) C4'-P energy: -16.418 bonds (distance) P-C4' energy: -22.494 flat angles C4'-P-C4' energy: -29.880 flat angles P-C4'-P energy: -17.172 tors. eta vs tors. theta energy: -45.812 Dist. restrs. and SS energy: 28.405 (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: 2 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -599.543800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.543800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.746435 (E_RNA) where: Base-Base interactions energy: -429.687 where: short stacking energy: -167.025 Base-Backbone interact. energy: -0.001 local terms energy: -170.058823 where: bonds (distance) C4'-P energy: -28.806 bonds (distance) P-C4' energy: -29.988 flat angles C4'-P-C4' energy: -33.906 flat angles P-C4'-P energy: -25.847 tors. eta vs tors. theta energy: -51.511 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: 4 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -590.747956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.747956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.977597 (E_RNA) where: Base-Base interactions energy: -430.498 where: short stacking energy: -166.545 Base-Backbone interact. energy: -0.001 local terms energy: -160.744414 where: bonds (distance) C4'-P energy: -24.264 bonds (distance) P-C4' energy: -30.717 flat angles C4'-P-C4' energy: -34.228 flat angles P-C4'-P energy: -23.261 tors. eta vs tors. theta energy: -48.275 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -583.416589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.416589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.635622 (E_RNA) where: Base-Base interactions energy: -422.616 where: short stacking energy: -159.986 Base-Backbone interact. energy: -0.003 local terms energy: -161.016968 where: bonds (distance) C4'-P energy: -28.727 bonds (distance) P-C4' energy: -25.744 flat angles C4'-P-C4' energy: -29.284 flat angles P-C4'-P energy: -27.133 tors. eta vs tors. theta energy: -50.129 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -576.968713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.968713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.122433 (E_RNA) where: Base-Base interactions energy: -429.389 where: short stacking energy: -163.538 Base-Backbone interact. energy: -0.001 local terms energy: -147.733096 where: bonds (distance) C4'-P energy: -26.136 bonds (distance) P-C4' energy: -19.117 flat angles C4'-P-C4' energy: -25.260 flat angles P-C4'-P energy: -27.796 tors. eta vs tors. theta energy: -49.425 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: 1 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -567.536229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.536229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.790642 (E_RNA) where: Base-Base interactions energy: -420.609 where: short stacking energy: -160.406 Base-Backbone interact. energy: -0.001 local terms energy: -147.392619 where: bonds (distance) C4'-P energy: -25.010 bonds (distance) P-C4' energy: -25.049 flat angles C4'-P-C4' energy: -29.706 flat angles P-C4'-P energy: -20.413 tors. eta vs tors. theta energy: -47.214 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -552.754667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.754667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.362522 (E_RNA) where: Base-Base interactions energy: -412.766 where: short stacking energy: -160.305 Base-Backbone interact. energy: -0.015 local terms energy: -140.581599 where: bonds (distance) C4'-P energy: -24.057 bonds (distance) P-C4' energy: -24.208 flat angles C4'-P-C4' energy: -24.941 flat angles P-C4'-P energy: -20.599 tors. eta vs tors. theta energy: -46.776 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -552.730198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.730198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.294677 (E_RNA) where: Base-Base interactions energy: -413.649 where: short stacking energy: -162.781 Base-Backbone interact. energy: -0.135 local terms energy: -139.510745 where: bonds (distance) C4'-P energy: -27.931 bonds (distance) P-C4' energy: -21.303 flat angles C4'-P-C4' energy: -27.388 flat angles P-C4'-P energy: -14.893 tors. eta vs tors. theta energy: -47.996 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -543.878216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.878216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.114169 (E_RNA) where: Base-Base interactions energy: -406.694 where: short stacking energy: -160.446 Base-Backbone interact. energy: -0.005 local terms energy: -138.275737 where: bonds (distance) C4'-P energy: -18.886 bonds (distance) P-C4' energy: -25.645 flat angles C4'-P-C4' energy: -27.491 flat angles P-C4'-P energy: -15.912 tors. eta vs tors. theta energy: -50.341 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.861 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -533.899377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.899377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.317983 (E_RNA) where: Base-Base interactions energy: -396.309 where: short stacking energy: -147.194 Base-Backbone interact. energy: -0.005 local terms energy: -138.004117 where: bonds (distance) C4'-P energy: -18.549 bonds (distance) P-C4' energy: -21.861 flat angles C4'-P-C4' energy: -31.558 flat angles P-C4'-P energy: -19.172 tors. eta vs tors. theta energy: -46.864 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: 10, replica: 3 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -481.688766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.688766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.678097 (E_RNA) where: Base-Base interactions energy: -375.835 where: short stacking energy: -148.856 Base-Backbone interact. energy: -0.001 local terms energy: -132.842163 where: bonds (distance) C4'-P energy: -16.217 bonds (distance) P-C4' energy: -24.396 flat angles C4'-P-C4' energy: -28.664 flat angles P-C4'-P energy: -16.116 tors. eta vs tors. theta energy: -47.450 Dist. restrs. and SS energy: 26.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -604.581051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.581051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.693763 (E_RNA) where: Base-Base interactions energy: -440.214 where: short stacking energy: -167.876 Base-Backbone interact. energy: -0.001 local terms energy: -164.478329 where: bonds (distance) C4'-P energy: -25.541 bonds (distance) P-C4' energy: -30.780 flat angles C4'-P-C4' energy: -34.778 flat angles P-C4'-P energy: -23.331 tors. eta vs tors. theta energy: -50.047 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -599.489922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.489922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.954239 (E_RNA) where: Base-Base interactions energy: -428.173 where: short stacking energy: -167.963 Base-Backbone interact. energy: -0.212 local terms energy: -171.569303 where: bonds (distance) C4'-P energy: -30.449 bonds (distance) P-C4' energy: -25.613 flat angles C4'-P-C4' energy: -36.466 flat angles P-C4'-P energy: -28.879 tors. eta vs tors. theta energy: -50.162 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -577.537489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.537489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.867489 (E_RNA) where: Base-Base interactions energy: -417.758 where: short stacking energy: -161.736 Base-Backbone interact. energy: -0.027 local terms energy: -160.082423 where: bonds (distance) C4'-P energy: -29.613 bonds (distance) P-C4' energy: -33.278 flat angles C4'-P-C4' energy: -30.253 flat angles P-C4'-P energy: -18.931 tors. eta vs tors. theta energy: -48.007 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: 7 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -573.464610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.464610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.834448 (E_RNA) where: Base-Base interactions energy: -413.946 where: short stacking energy: -156.609 Base-Backbone interact. energy: -0.001 local terms energy: -159.887425 where: bonds (distance) C4'-P energy: -24.046 bonds (distance) P-C4' energy: -29.921 flat angles C4'-P-C4' energy: -32.179 flat angles P-C4'-P energy: -25.660 tors. eta vs tors. theta energy: -48.082 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: 10 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -560.216038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.216038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.665667 (E_RNA) where: Base-Base interactions energy: -413.883 where: short stacking energy: -162.250 Base-Backbone interact. energy: -0.017 local terms energy: -146.766179 where: bonds (distance) C4'-P energy: -21.694 bonds (distance) P-C4' energy: -25.180 flat angles C4'-P-C4' energy: -32.066 flat angles P-C4'-P energy: -20.959 tors. eta vs tors. theta energy: -46.868 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -577.091290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.091290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.295285 (E_RNA) where: Base-Base interactions energy: -422.469 where: short stacking energy: -165.081 Base-Backbone interact. energy: -0.006 local terms energy: -155.572294 where: bonds (distance) C4'-P energy: -26.066 bonds (distance) P-C4' energy: -25.139 flat angles C4'-P-C4' energy: -30.139 flat angles P-C4'-P energy: -24.174 tors. eta vs tors. theta energy: -50.054 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.752 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -540.898909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.898909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.373762 (E_RNA) where: Base-Base interactions energy: -404.023 where: short stacking energy: -156.472 Base-Backbone interact. energy: -0.125 local terms energy: -138.526237 where: bonds (distance) C4'-P energy: -17.178 bonds (distance) P-C4' energy: -25.637 flat angles C4'-P-C4' energy: -26.699 flat angles P-C4'-P energy: -21.099 tors. eta vs tors. theta energy: -47.912 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.300 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -552.028343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.028343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.568948 (E_RNA) where: Base-Base interactions energy: -407.327 where: short stacking energy: -156.604 Base-Backbone interact. energy: -0.020 local terms energy: -145.221710 where: bonds (distance) C4'-P energy: -22.450 bonds (distance) P-C4' energy: -27.606 flat angles C4'-P-C4' energy: -26.285 flat angles P-C4'-P energy: -19.259 tors. eta vs tors. theta energy: -49.622 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -537.363092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.363092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.979619 (E_RNA) where: Base-Base interactions energy: -407.354 where: short stacking energy: -156.940 Base-Backbone interact. energy: -0.042 local terms energy: -130.583961 where: bonds (distance) C4'-P energy: -16.605 bonds (distance) P-C4' energy: -22.530 flat angles C4'-P-C4' energy: -27.466 flat angles P-C4'-P energy: -16.410 tors. eta vs tors. theta energy: -47.574 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: 274 Temperature: 1.350000 Total energy: -482.039789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.039789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.607575 (E_RNA) where: Base-Base interactions energy: -380.659 where: short stacking energy: -150.377 Base-Backbone interact. energy: -0.005 local terms energy: -126.943456 where: bonds (distance) C4'-P energy: -25.694 bonds (distance) P-C4' energy: -19.015 flat angles C4'-P-C4' energy: -21.727 flat angles P-C4'-P energy: -14.363 tors. eta vs tors. theta energy: -46.144 Dist. restrs. and SS energy: 25.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -604.904641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.904641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.075279 (E_RNA) where: Base-Base interactions energy: -433.195 where: short stacking energy: -166.948 Base-Backbone interact. energy: -0.000 local terms energy: -171.879897 where: bonds (distance) C4'-P energy: -29.482 bonds (distance) P-C4' energy: -33.238 flat angles C4'-P-C4' energy: -32.783 flat angles P-C4'-P energy: -26.636 tors. eta vs tors. theta energy: -49.740 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -594.031304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.031304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.090960 (E_RNA) where: Base-Base interactions energy: -429.182 where: short stacking energy: -162.391 Base-Backbone interact. energy: -0.000 local terms energy: -164.909055 where: bonds (distance) C4'-P energy: -25.471 bonds (distance) P-C4' energy: -28.299 flat angles C4'-P-C4' energy: -35.338 flat angles P-C4'-P energy: -26.327 tors. eta vs tors. theta energy: -49.474 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -570.850104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.850104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.298577 (E_RNA) where: Base-Base interactions energy: -424.663 where: short stacking energy: -163.668 Base-Backbone interact. energy: -0.004 local terms energy: -146.631009 where: bonds (distance) C4'-P energy: -26.172 bonds (distance) P-C4' energy: -22.485 flat angles C4'-P-C4' energy: -27.777 flat angles P-C4'-P energy: -20.815 tors. eta vs tors. theta energy: -49.381 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -574.177391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.177391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.643385 (E_RNA) where: Base-Base interactions energy: -416.242 where: short stacking energy: -162.886 Base-Backbone interact. energy: -0.011 local terms energy: -158.390395 where: bonds (distance) C4'-P energy: -29.155 bonds (distance) P-C4' energy: -28.685 flat angles C4'-P-C4' energy: -30.748 flat angles P-C4'-P energy: -21.158 tors. eta vs tors. theta energy: -48.644 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: 10 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -560.275439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.275439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.512669 (E_RNA) where: Base-Base interactions energy: -407.549 where: short stacking energy: -154.898 Base-Backbone interact. energy: -0.005 local terms energy: -153.959067 where: bonds (distance) C4'-P energy: -24.418 bonds (distance) P-C4' energy: -32.065 flat angles C4'-P-C4' energy: -25.614 flat angles P-C4'-P energy: -24.492 tors. eta vs tors. theta energy: -47.371 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: 6, replica: 1 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -577.290760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.290760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.763292 (E_RNA) where: Base-Base interactions energy: -422.804 where: short stacking energy: -161.361 Base-Backbone interact. energy: 0.313 local terms energy: -155.272338 where: bonds (distance) C4'-P energy: -23.643 bonds (distance) P-C4' energy: -27.843 flat angles C4'-P-C4' energy: -31.693 flat angles P-C4'-P energy: -23.202 tors. eta vs tors. theta energy: -48.893 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: 9 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -553.625316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.625316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.796227 (E_RNA) where: Base-Base interactions energy: -406.233 where: short stacking energy: -153.347 Base-Backbone interact. energy: -0.001 local terms energy: -147.562318 where: bonds (distance) C4'-P energy: -17.597 bonds (distance) P-C4' energy: -25.709 flat angles C4'-P-C4' energy: -31.851 flat angles P-C4'-P energy: -25.840 tors. eta vs tors. theta energy: -46.565 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -542.188600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.188600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.858267 (E_RNA) where: Base-Base interactions energy: -408.817 where: short stacking energy: -160.032 Base-Backbone interact. energy: -0.160 local terms energy: -133.881472 where: bonds (distance) C4'-P energy: -16.311 bonds (distance) P-C4' energy: -16.195 flat angles C4'-P-C4' energy: -30.881 flat angles P-C4'-P energy: -21.538 tors. eta vs tors. theta energy: -48.957 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -537.308630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.308630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.013413 (E_RNA) where: Base-Base interactions energy: -402.871 where: short stacking energy: -151.247 Base-Backbone interact. energy: -0.001 local terms energy: -135.976579 where: bonds (distance) C4'-P energy: -12.319 bonds (distance) P-C4' energy: -20.972 flat angles C4'-P-C4' energy: -29.203 flat angles P-C4'-P energy: -22.543 tors. eta vs tors. theta energy: -50.939 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.835 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -475.426606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.426606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.056959 (E_RNA) where: Base-Base interactions energy: -371.257 where: short stacking energy: -145.582 Base-Backbone interact. energy: -0.102 local terms energy: -131.697895 where: bonds (distance) C4'-P energy: -27.905 bonds (distance) P-C4' energy: -27.738 flat angles C4'-P-C4' energy: -15.688 flat angles P-C4'-P energy: -22.096 tors. eta vs tors. theta energy: -38.269 Dist. restrs. and SS energy: 27.630 (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: 2 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -600.921346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.921346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.063069 (E_RNA) where: Base-Base interactions energy: -428.517 where: short stacking energy: -169.352 Base-Backbone interact. energy: -0.001 local terms energy: -172.545702 where: bonds (distance) C4'-P energy: -33.239 bonds (distance) P-C4' energy: -27.746 flat angles C4'-P-C4' energy: -34.229 flat angles P-C4'-P energy: -26.836 tors. eta vs tors. theta energy: -50.497 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: 4 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -594.867866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.867866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.083121 (E_RNA) where: Base-Base interactions energy: -434.904 where: short stacking energy: -167.807 Base-Backbone interact. energy: -0.000 local terms energy: -160.178337 where: bonds (distance) C4'-P energy: -25.027 bonds (distance) P-C4' energy: -27.557 flat angles C4'-P-C4' energy: -35.681 flat angles P-C4'-P energy: -21.627 tors. eta vs tors. theta energy: -50.286 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: 7 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -580.388628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.388628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.906724 (E_RNA) where: Base-Base interactions energy: -426.755 where: short stacking energy: -169.319 Base-Backbone interact. energy: -0.173 local terms energy: -153.979478 where: bonds (distance) C4'-P energy: -20.931 bonds (distance) P-C4' energy: -27.822 flat angles C4'-P-C4' energy: -33.374 flat angles P-C4'-P energy: -23.272 tors. eta vs tors. theta energy: -48.580 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: 6 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -578.285553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.285553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.442461 (E_RNA) where: Base-Base interactions energy: -426.173 where: short stacking energy: -163.206 Base-Backbone interact. energy: -0.002 local terms energy: -152.267103 where: bonds (distance) C4'-P energy: -20.886 bonds (distance) P-C4' energy: -28.792 flat angles C4'-P-C4' energy: -30.013 flat angles P-C4'-P energy: -23.027 tors. eta vs tors. theta energy: -49.549 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -573.987580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.987580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.312399 (E_RNA) where: Base-Base interactions energy: -411.914 where: short stacking energy: -160.334 Base-Backbone interact. energy: -0.050 local terms energy: -162.349166 where: bonds (distance) C4'-P energy: -25.838 bonds (distance) P-C4' energy: -27.533 flat angles C4'-P-C4' energy: -33.037 flat angles P-C4'-P energy: -24.098 tors. eta vs tors. theta energy: -51.844 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: 10 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -560.014824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.014824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.194208 (E_RNA) where: Base-Base interactions energy: -419.831 where: short stacking energy: -156.377 Base-Backbone interact. energy: -0.019 local terms energy: -140.344328 where: bonds (distance) C4'-P energy: -14.698 bonds (distance) P-C4' energy: -23.314 flat angles C4'-P-C4' energy: -28.060 flat angles P-C4'-P energy: -24.318 tors. eta vs tors. theta energy: -49.954 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: 7, replica: 9 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -552.061236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.061236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.641549 (E_RNA) where: Base-Base interactions energy: -396.511 where: short stacking energy: -148.464 Base-Backbone interact. energy: -0.001 local terms energy: -156.129021 where: bonds (distance) C4'-P energy: -20.027 bonds (distance) P-C4' energy: -25.388 flat angles C4'-P-C4' energy: -32.753 flat angles P-C4'-P energy: -28.843 tors. eta vs tors. theta energy: -49.118 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: 5 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -542.552177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.552177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.158855 (E_RNA) where: Base-Base interactions energy: -398.808 where: short stacking energy: -150.271 Base-Backbone interact. energy: -0.156 local terms energy: -144.195006 where: bonds (distance) C4'-P energy: -26.416 bonds (distance) P-C4' energy: -25.557 flat angles C4'-P-C4' energy: -26.173 flat angles P-C4'-P energy: -18.752 tors. eta vs tors. theta energy: -47.297 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -546.588866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.588866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.758054 (E_RNA) where: Base-Base interactions energy: -412.027 where: short stacking energy: -160.261 Base-Backbone interact. energy: -0.013 local terms energy: -135.285216 where: bonds (distance) C4'-P energy: -19.176 bonds (distance) P-C4' energy: -17.221 flat angles C4'-P-C4' energy: -30.740 flat angles P-C4'-P energy: -21.606 tors. eta vs tors. theta energy: -46.542 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.568 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -472.334476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.334476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.876763 (E_RNA) where: Base-Base interactions energy: -357.831 where: short stacking energy: -139.050 Base-Backbone interact. energy: -0.031 local terms energy: -144.015082 where: bonds (distance) C4'-P energy: -21.022 bonds (distance) P-C4' energy: -20.597 flat angles C4'-P-C4' energy: -32.437 flat angles P-C4'-P energy: -24.023 tors. eta vs tors. theta energy: -45.936 Dist. restrs. and SS energy: 29.542 (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: 2 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -594.303392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.303392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.381574 (E_RNA) where: Base-Base interactions energy: -433.129 where: short stacking energy: -166.452 Base-Backbone interact. energy: -0.002 local terms energy: -161.250194 where: bonds (distance) C4'-P energy: -20.638 bonds (distance) P-C4' energy: -27.896 flat angles C4'-P-C4' energy: -34.693 flat angles P-C4'-P energy: -25.409 tors. eta vs tors. theta energy: -52.614 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: 4 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -594.549418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.549418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.946322 (E_RNA) where: Base-Base interactions energy: -422.535 where: short stacking energy: -162.529 Base-Backbone interact. energy: -0.001 local terms energy: -172.589596 where: bonds (distance) C4'-P energy: -27.284 bonds (distance) P-C4' energy: -33.415 flat angles C4'-P-C4' energy: -35.222 flat angles P-C4'-P energy: -24.212 tors. eta vs tors. theta energy: -52.456 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -583.329803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.329803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.581605 (E_RNA) where: Base-Base interactions energy: -421.379 where: short stacking energy: -161.255 Base-Backbone interact. energy: -0.001 local terms energy: -162.201596 where: bonds (distance) C4'-P energy: -25.325 bonds (distance) P-C4' energy: -30.847 flat angles C4'-P-C4' energy: -27.621 flat angles P-C4'-P energy: -27.433 tors. eta vs tors. theta energy: -50.975 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: 1 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -580.326976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.326976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.643287 (E_RNA) where: Base-Base interactions energy: -421.402 where: short stacking energy: -160.441 Base-Backbone interact. energy: -0.003 local terms energy: -159.238340 where: bonds (distance) C4'-P energy: -30.455 bonds (distance) P-C4' energy: -30.503 flat angles C4'-P-C4' energy: -25.499 flat angles P-C4'-P energy: -23.601 tors. eta vs tors. theta energy: -49.181 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: 6 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -560.480187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.480187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.333922 (E_RNA) where: Base-Base interactions energy: -407.139 where: short stacking energy: -157.921 Base-Backbone interact. energy: -0.176 local terms energy: -154.019252 where: bonds (distance) C4'-P energy: -29.326 bonds (distance) P-C4' energy: -27.451 flat angles C4'-P-C4' energy: -23.821 flat angles P-C4'-P energy: -23.479 tors. eta vs tors. theta energy: -49.942 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: 6, replica: 9 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -558.334657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.334657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.881419 (E_RNA) where: Base-Base interactions energy: -409.419 where: short stacking energy: -159.222 Base-Backbone interact. energy: -0.007 local terms energy: -149.534634 where: bonds (distance) C4'-P energy: -20.835 bonds (distance) P-C4' energy: -27.337 flat angles C4'-P-C4' energy: -28.866 flat angles P-C4'-P energy: -22.394 tors. eta vs tors. theta energy: -50.103 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -552.018064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.018064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.628726 (E_RNA) where: Base-Base interactions energy: -406.105 where: short stacking energy: -157.233 Base-Backbone interact. energy: -0.165 local terms energy: -146.359181 where: bonds (distance) C4'-P energy: -21.282 bonds (distance) P-C4' energy: -21.312 flat angles C4'-P-C4' energy: -31.563 flat angles P-C4'-P energy: -22.853 tors. eta vs tors. theta energy: -49.349 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: 8 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -531.504406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.504406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.090631 (E_RNA) where: Base-Base interactions energy: -397.860 where: short stacking energy: -155.726 Base-Backbone interact. energy: -0.124 local terms energy: -138.265453 where: bonds (distance) C4'-P energy: -23.758 bonds (distance) P-C4' energy: -18.761 flat angles C4'-P-C4' energy: -27.038 flat angles P-C4'-P energy: -21.841 tors. eta vs tors. theta energy: -46.867 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.159 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -549.378145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.378145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.007344 (E_RNA) where: Base-Base interactions energy: -406.530 where: short stacking energy: -157.244 Base-Backbone interact. energy: -0.587 local terms energy: -142.890316 where: bonds (distance) C4'-P energy: -14.626 bonds (distance) P-C4' energy: -26.459 flat angles C4'-P-C4' energy: -29.920 flat angles P-C4'-P energy: -22.022 tors. eta vs tors. theta energy: -49.864 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: 10, replica: 3 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -460.315347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.315347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.907570 (E_RNA) where: Base-Base interactions energy: -356.892 where: short stacking energy: -138.550 Base-Backbone interact. energy: -0.012 local terms energy: -129.003994 where: bonds (distance) C4'-P energy: -24.217 bonds (distance) P-C4' energy: -16.533 flat angles C4'-P-C4' energy: -26.104 flat angles P-C4'-P energy: -19.589 tors. eta vs tors. theta energy: -42.561 Dist. restrs. and SS energy: 25.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -599.360346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.360346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.433197 (E_RNA) where: Base-Base interactions energy: -429.137 where: short stacking energy: -161.203 Base-Backbone interact. energy: -0.000 local terms energy: -170.295654 where: bonds (distance) C4'-P energy: -27.822 bonds (distance) P-C4' energy: -31.541 flat angles C4'-P-C4' energy: -33.343 flat angles P-C4'-P energy: -28.015 tors. eta vs tors. theta energy: -49.575 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -592.448107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.448107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.629469 (E_RNA) where: Base-Base interactions energy: -436.601 where: short stacking energy: -173.007 Base-Backbone interact. energy: -0.001 local terms energy: -156.028227 where: bonds (distance) C4'-P energy: -18.509 bonds (distance) P-C4' energy: -26.213 flat angles C4'-P-C4' energy: -34.618 flat angles P-C4'-P energy: -25.411 tors. eta vs tors. theta energy: -51.277 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -585.646926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.646926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.394591 (E_RNA) where: Base-Base interactions energy: -429.971 where: short stacking energy: -163.664 Base-Backbone interact. energy: -0.212 local terms energy: -158.160514 where: bonds (distance) C4'-P energy: -22.112 bonds (distance) P-C4' energy: -30.136 flat angles C4'-P-C4' energy: -31.094 flat angles P-C4'-P energy: -24.570 tors. eta vs tors. theta energy: -50.248 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.949 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -572.898185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.898185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.067287 (E_RNA) where: Base-Base interactions energy: -419.441 where: short stacking energy: -157.871 Base-Backbone interact. energy: -0.002 local terms energy: -153.624630 where: bonds (distance) C4'-P energy: -22.639 bonds (distance) P-C4' energy: -33.402 flat angles C4'-P-C4' energy: -26.557 flat angles P-C4'-P energy: -22.296 tors. eta vs tors. theta energy: -48.732 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -566.590365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.590365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.073589 (E_RNA) where: Base-Base interactions energy: -411.912 where: short stacking energy: -156.510 Base-Backbone interact. energy: -0.576 local terms energy: -154.585294 where: bonds (distance) C4'-P energy: -29.513 bonds (distance) P-C4' energy: -30.771 flat angles C4'-P-C4' energy: -28.115 flat angles P-C4'-P energy: -17.218 tors. eta vs tors. theta energy: -48.968 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: 6 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -552.012103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.012103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.527208 (E_RNA) where: Base-Base interactions energy: -404.115 where: short stacking energy: -157.160 Base-Backbone interact. energy: -0.127 local terms energy: -148.285570 where: bonds (distance) C4'-P energy: -16.679 bonds (distance) P-C4' energy: -28.433 flat angles C4'-P-C4' energy: -28.008 flat angles P-C4'-P energy: -25.456 tors. eta vs tors. theta energy: -49.710 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: 8 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -553.993069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.993069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.295587 (E_RNA) where: Base-Base interactions energy: -422.953 where: short stacking energy: -159.884 Base-Backbone interact. energy: -0.004 local terms energy: -137.887661 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -14.803 flat angles C4'-P-C4' energy: -32.862 flat angles P-C4'-P energy: -18.533 tors. eta vs tors. theta energy: -48.473 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.549 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -557.679618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.679618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.604067 (E_RNA) where: Base-Base interactions energy: -407.127 where: short stacking energy: -157.509 Base-Backbone interact. energy: -0.002 local terms energy: -151.475226 where: bonds (distance) C4'-P energy: -21.647 bonds (distance) P-C4' energy: -23.727 flat angles C4'-P-C4' energy: -29.388 flat angles P-C4'-P energy: -26.437 tors. eta vs tors. theta energy: -50.276 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -538.475050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.475050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.947515 (E_RNA) where: Base-Base interactions energy: -404.368 where: short stacking energy: -156.634 Base-Backbone interact. energy: -0.003 local terms energy: -134.576024 where: bonds (distance) C4'-P energy: -20.011 bonds (distance) P-C4' energy: -20.451 flat angles C4'-P-C4' energy: -24.330 flat angles P-C4'-P energy: -22.166 tors. eta vs tors. theta energy: -47.619 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -465.976139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.976139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.700355 (E_RNA) where: Base-Base interactions energy: -370.377 where: short stacking energy: -144.411 Base-Backbone interact. energy: -0.074 local terms energy: -124.249828 where: bonds (distance) C4'-P energy: -19.390 bonds (distance) P-C4' energy: -20.703 flat angles C4'-P-C4' energy: -23.688 flat angles P-C4'-P energy: -20.593 tors. eta vs tors. theta energy: -39.875 Dist. restrs. and SS energy: 28.724 (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: 279 Temperature: 0.900000 Total energy: -599.186541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.186541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.343136 (E_RNA) where: Base-Base interactions energy: -436.921 where: short stacking energy: -171.107 Base-Backbone interact. energy: -0.003 local terms energy: -162.419903 where: bonds (distance) C4'-P energy: -29.182 bonds (distance) P-C4' energy: -29.123 flat angles C4'-P-C4' energy: -27.860 flat angles P-C4'-P energy: -25.958 tors. eta vs tors. theta energy: -50.297 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -585.613528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.613528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.643226 (E_RNA) where: Base-Base interactions energy: -430.865 where: short stacking energy: -163.327 Base-Backbone interact. energy: -0.002 local terms energy: -155.449640 where: bonds (distance) C4'-P energy: -28.192 bonds (distance) P-C4' energy: -26.327 flat angles C4'-P-C4' energy: -26.895 flat angles P-C4'-P energy: -22.687 tors. eta vs tors. theta energy: -51.349 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.674 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -583.161032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.161032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.268682 (E_RNA) where: Base-Base interactions energy: -422.426 where: short stacking energy: -161.396 Base-Backbone interact. energy: -0.001 local terms energy: -160.841842 where: bonds (distance) C4'-P energy: -25.734 bonds (distance) P-C4' energy: -27.967 flat angles C4'-P-C4' energy: -30.421 flat angles P-C4'-P energy: -24.647 tors. eta vs tors. theta energy: -52.073 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: 9 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -580.567060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.567060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.720001 (E_RNA) where: Base-Base interactions energy: -424.390 where: short stacking energy: -163.070 Base-Backbone interact. energy: -0.002 local terms energy: -156.328392 where: bonds (distance) C4'-P energy: -27.980 bonds (distance) P-C4' energy: -25.008 flat angles C4'-P-C4' energy: -29.695 flat angles P-C4'-P energy: -21.984 tors. eta vs tors. theta energy: -51.661 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: 5, replica: 7 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -565.411008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.411008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.803435 (E_RNA) where: Base-Base interactions energy: -416.955 where: short stacking energy: -162.186 Base-Backbone interact. energy: -0.035 local terms energy: -148.813554 where: bonds (distance) C4'-P energy: -27.998 bonds (distance) P-C4' energy: -25.630 flat angles C4'-P-C4' energy: -28.943 flat angles P-C4'-P energy: -15.500 tors. eta vs tors. theta energy: -50.743 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -557.842040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.842040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.211606 (E_RNA) where: Base-Base interactions energy: -405.667 where: short stacking energy: -153.451 Base-Backbone interact. energy: -0.077 local terms energy: -152.467995 where: bonds (distance) C4'-P energy: -22.716 bonds (distance) P-C4' energy: -27.184 flat angles C4'-P-C4' energy: -29.392 flat angles P-C4'-P energy: -22.711 tors. eta vs tors. theta energy: -50.465 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -548.926800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.926800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.834388 (E_RNA) where: Base-Base interactions energy: -401.364 where: short stacking energy: -153.664 Base-Backbone interact. energy: -0.577 local terms energy: -147.893663 where: bonds (distance) C4'-P energy: -23.403 bonds (distance) P-C4' energy: -25.924 flat angles C4'-P-C4' energy: -29.219 flat angles P-C4'-P energy: -19.646 tors. eta vs tors. theta energy: -49.702 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: 8, replica: 10 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -557.551644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.551644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.198376 (E_RNA) where: Base-Base interactions energy: -418.123 where: short stacking energy: -159.290 Base-Backbone interact. energy: -0.239 local terms energy: -139.836456 where: bonds (distance) C4'-P energy: -25.141 bonds (distance) P-C4' energy: -19.560 flat angles C4'-P-C4' energy: -30.787 flat angles P-C4'-P energy: -15.279 tors. eta vs tors. theta energy: -49.070 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: 5 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -544.550468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.550468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.874185 (E_RNA) where: Base-Base interactions energy: -392.654 where: short stacking energy: -146.775 Base-Backbone interact. energy: -0.281 local terms energy: -151.939407 where: bonds (distance) C4'-P energy: -22.976 bonds (distance) P-C4' energy: -25.163 flat angles C4'-P-C4' energy: -32.268 flat angles P-C4'-P energy: -23.960 tors. eta vs tors. theta energy: -47.571 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -483.064687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.064687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.329099 (E_RNA) where: Base-Base interactions energy: -377.105 where: short stacking energy: -153.238 Base-Backbone interact. energy: -0.022 local terms energy: -133.201608 where: bonds (distance) C4'-P energy: -22.857 bonds (distance) P-C4' energy: -21.509 flat angles C4'-P-C4' energy: -27.798 flat angles P-C4'-P energy: -15.246 tors. eta vs tors. theta energy: -45.791 Dist. restrs. and SS energy: 27.264 (S_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: 280 Temperature: 0.900000 Total energy: -596.342323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.342323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.464936 (E_RNA) where: Base-Base interactions energy: -434.488 where: short stacking energy: -167.262 Base-Backbone interact. energy: -0.001 local terms energy: -161.975761 where: bonds (distance) C4'-P energy: -29.087 bonds (distance) P-C4' energy: -26.523 flat angles C4'-P-C4' energy: -30.719 flat angles P-C4'-P energy: -26.004 tors. eta vs tors. theta energy: -49.643 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -590.168890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.168890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.433191 (E_RNA) where: Base-Base interactions energy: -429.991 where: short stacking energy: -166.367 Base-Backbone interact. energy: -0.001 local terms energy: -160.441252 where: bonds (distance) C4'-P energy: -27.804 bonds (distance) P-C4' energy: -22.647 flat angles C4'-P-C4' energy: -33.238 flat angles P-C4'-P energy: -25.172 tors. eta vs tors. theta energy: -51.580 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -582.052489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.052489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.313482 (E_RNA) where: Base-Base interactions energy: -415.702 where: short stacking energy: -162.067 Base-Backbone interact. energy: -0.242 local terms energy: -166.369571 where: bonds (distance) C4'-P energy: -31.919 bonds (distance) P-C4' energy: -28.148 flat angles C4'-P-C4' energy: -32.151 flat angles P-C4'-P energy: -25.095 tors. eta vs tors. theta energy: -49.056 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -580.340596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.340596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.493799 (E_RNA) where: Base-Base interactions energy: -429.466 where: short stacking energy: -168.571 Base-Backbone interact. energy: -0.001 local terms energy: -153.851642 where: bonds (distance) C4'-P energy: -25.726 bonds (distance) P-C4' energy: -23.966 flat angles C4'-P-C4' energy: -31.897 flat angles P-C4'-P energy: -20.603 tors. eta vs tors. theta energy: -51.660 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.824 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -576.364743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.364743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.681245 (E_RNA) where: Base-Base interactions energy: -413.649 where: short stacking energy: -156.063 Base-Backbone interact. energy: -0.000 local terms energy: -163.031839 where: bonds (distance) C4'-P energy: -29.832 bonds (distance) P-C4' energy: -25.884 flat angles C4'-P-C4' energy: -31.868 flat angles P-C4'-P energy: -24.691 tors. eta vs tors. theta energy: -50.756 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: 6, replica: 7 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -573.582573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.582573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.031567 (E_RNA) where: Base-Base interactions energy: -415.898 where: short stacking energy: -157.334 Base-Backbone interact. energy: -0.003 local terms energy: -158.129643 where: bonds (distance) C4'-P energy: -23.375 bonds (distance) P-C4' energy: -32.228 flat angles C4'-P-C4' energy: -31.856 flat angles P-C4'-P energy: -21.826 tors. eta vs tors. theta energy: -48.845 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -558.497066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.497066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.927764 (E_RNA) where: Base-Base interactions energy: -406.018 where: short stacking energy: -152.493 Base-Backbone interact. energy: -0.084 local terms energy: -152.826333 where: bonds (distance) C4'-P energy: -28.553 bonds (distance) P-C4' energy: -23.598 flat angles C4'-P-C4' energy: -32.853 flat angles P-C4'-P energy: -17.477 tors. eta vs tors. theta energy: -50.346 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: 6 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -546.788008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.788008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.186689 (E_RNA) where: Base-Base interactions energy: -405.757 where: short stacking energy: -157.447 Base-Backbone interact. energy: -0.001 local terms energy: -141.428615 where: bonds (distance) C4'-P energy: -22.931 bonds (distance) P-C4' energy: -20.158 flat angles C4'-P-C4' energy: -28.503 flat angles P-C4'-P energy: -23.302 tors. eta vs tors. theta energy: -46.535 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -525.083118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.083118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.524174 (E_RNA) where: Base-Base interactions energy: -392.887 where: short stacking energy: -154.231 Base-Backbone interact. energy: -0.016 local terms energy: -132.621417 where: bonds (distance) C4'-P energy: -21.302 bonds (distance) P-C4' energy: -23.175 flat angles C4'-P-C4' energy: -26.444 flat angles P-C4'-P energy: -13.881 tors. eta vs tors. theta energy: -47.819 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -469.219381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.219381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.547430 (E_RNA) where: Base-Base interactions energy: -361.566 where: short stacking energy: -138.996 Base-Backbone interact. energy: -0.001 local terms energy: -136.316650 where: bonds (distance) C4'-P energy: -21.898 bonds (distance) P-C4' energy: -26.439 flat angles C4'-P-C4' energy: -25.334 flat angles P-C4'-P energy: -17.390 tors. eta vs tors. theta energy: -45.255 Dist. restrs. and SS energy: 28.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.337 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -593.798802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.798802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.914899 (E_RNA) where: Base-Base interactions energy: -433.418 where: short stacking energy: -167.741 Base-Backbone interact. energy: -0.589 local terms energy: -159.907819 where: bonds (distance) C4'-P energy: -28.359 bonds (distance) P-C4' energy: -27.193 flat angles C4'-P-C4' energy: -31.784 flat angles P-C4'-P energy: -22.639 tors. eta vs tors. theta energy: -49.933 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -589.652456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.652456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.802682 (E_RNA) where: Base-Base interactions energy: -427.872 where: short stacking energy: -164.823 Base-Backbone interact. energy: -0.005 local terms energy: -164.228974 where: bonds (distance) C4'-P energy: -23.693 bonds (distance) P-C4' energy: -29.781 flat angles C4'-P-C4' energy: -33.344 flat angles P-C4'-P energy: -25.381 tors. eta vs tors. theta energy: -52.029 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.304 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -580.532517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.532517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.614128 (E_RNA) where: Base-Base interactions energy: -426.219 where: short stacking energy: -159.789 Base-Backbone interact. energy: -0.122 local terms energy: -154.273354 where: bonds (distance) C4'-P energy: -29.277 bonds (distance) P-C4' energy: -22.260 flat angles C4'-P-C4' energy: -30.689 flat angles P-C4'-P energy: -24.582 tors. eta vs tors. theta energy: -47.465 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -577.203069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.203069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.351965 (E_RNA) where: Base-Base interactions energy: -421.610 where: short stacking energy: -163.248 Base-Backbone interact. energy: -0.001 local terms energy: -157.089698 where: bonds (distance) C4'-P energy: -30.705 bonds (distance) P-C4' energy: -26.511 flat angles C4'-P-C4' energy: -29.547 flat angles P-C4'-P energy: -20.781 tors. eta vs tors. theta energy: -49.546 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.349 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -581.030201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.030201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.357249 (E_RNA) where: Base-Base interactions energy: -425.724 where: short stacking energy: -165.132 Base-Backbone interact. energy: -0.036 local terms energy: -155.597626 where: bonds (distance) C4'-P energy: -23.687 bonds (distance) P-C4' energy: -27.322 flat angles C4'-P-C4' energy: -32.318 flat angles P-C4'-P energy: -21.217 tors. eta vs tors. theta energy: -51.053 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: 10 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -569.381640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.381640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.628275 (E_RNA) where: Base-Base interactions energy: -414.759 where: short stacking energy: -158.872 Base-Backbone interact. energy: -0.002 local terms energy: -154.867617 where: bonds (distance) C4'-P energy: -23.399 bonds (distance) P-C4' energy: -24.049 flat angles C4'-P-C4' energy: -31.442 flat angles P-C4'-P energy: -23.987 tors. eta vs tors. theta energy: -51.991 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -564.227696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.227696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.539471 (E_RNA) where: Base-Base interactions energy: -413.944 where: short stacking energy: -155.003 Base-Backbone interact. energy: -0.004 local terms energy: -150.591323 where: bonds (distance) C4'-P energy: -22.165 bonds (distance) P-C4' energy: -27.187 flat angles C4'-P-C4' energy: -31.039 flat angles P-C4'-P energy: -21.126 tors. eta vs tors. theta energy: -49.074 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: 5 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -529.638469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.638469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.237801 (E_RNA) where: Base-Base interactions energy: -386.432 where: short stacking energy: -147.395 Base-Backbone interact. energy: -0.142 local terms energy: -143.664630 where: bonds (distance) C4'-P energy: -22.215 bonds (distance) P-C4' energy: -28.925 flat angles C4'-P-C4' energy: -28.870 flat angles P-C4'-P energy: -15.621 tors. eta vs tors. theta energy: -48.035 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -546.183778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.183778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.654963 (E_RNA) where: Base-Base interactions energy: -409.588 where: short stacking energy: -156.422 Base-Backbone interact. energy: -0.002 local terms energy: -137.064643 where: bonds (distance) C4'-P energy: -18.325 bonds (distance) P-C4' energy: -25.751 flat angles C4'-P-C4' energy: -26.697 flat angles P-C4'-P energy: -18.293 tors. eta vs tors. theta energy: -47.998 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -471.312437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.312437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.700619 (E_RNA) where: Base-Base interactions energy: -367.512 where: short stacking energy: -142.031 Base-Backbone interact. energy: -0.022 local terms energy: -131.458384 where: bonds (distance) C4'-P energy: -19.762 bonds (distance) P-C4' energy: -13.436 flat angles C4'-P-C4' energy: -30.396 flat angles P-C4'-P energy: -22.289 tors. eta vs tors. theta energy: -45.576 Dist. restrs. and SS energy: 27.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.292 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -604.562647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.562647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.866060 (E_RNA) where: Base-Base interactions energy: -434.688 where: short stacking energy: -170.185 Base-Backbone interact. energy: -0.000 local terms energy: -170.177791 where: bonds (distance) C4'-P energy: -27.890 bonds (distance) P-C4' energy: -30.592 flat angles C4'-P-C4' energy: -34.368 flat angles P-C4'-P energy: -24.703 tors. eta vs tors. theta energy: -52.626 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -595.054358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.054358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.638653 (E_RNA) where: Base-Base interactions energy: -422.752 where: short stacking energy: -162.173 Base-Backbone interact. energy: -0.000 local terms energy: -172.885926 where: bonds (distance) C4'-P energy: -28.967 bonds (distance) P-C4' energy: -29.089 flat angles C4'-P-C4' energy: -34.458 flat angles P-C4'-P energy: -27.263 tors. eta vs tors. theta energy: -53.109 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -585.289884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.289884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.532138 (E_RNA) where: Base-Base interactions energy: -424.512 where: short stacking energy: -165.732 Base-Backbone interact. energy: -0.000 local terms energy: -161.020211 where: bonds (distance) C4'-P energy: -27.215 bonds (distance) P-C4' energy: -26.981 flat angles C4'-P-C4' energy: -30.445 flat angles P-C4'-P energy: -26.139 tors. eta vs tors. theta energy: -50.240 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -590.931933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.931933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.464342 (E_RNA) where: Base-Base interactions energy: -425.416 where: short stacking energy: -161.241 Base-Backbone interact. energy: -0.001 local terms energy: -166.230112 where: bonds (distance) C4'-P energy: -28.918 bonds (distance) P-C4' energy: -30.974 flat angles C4'-P-C4' energy: -30.737 flat angles P-C4'-P energy: -25.062 tors. eta vs tors. theta energy: -50.539 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -568.516919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.516919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.871353 (E_RNA) where: Base-Base interactions energy: -419.160 where: short stacking energy: -160.031 Base-Backbone interact. energy: -0.001 local terms energy: -149.826311 where: bonds (distance) C4'-P energy: -21.785 bonds (distance) P-C4' energy: -30.758 flat angles C4'-P-C4' energy: -26.316 flat angles P-C4'-P energy: -21.690 tors. eta vs tors. theta energy: -49.278 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -574.080475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.080475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.250705 (E_RNA) where: Base-Base interactions energy: -422.499 where: short stacking energy: -158.791 Base-Backbone interact. energy: -0.451 local terms energy: -151.301182 where: bonds (distance) C4'-P energy: -26.953 bonds (distance) P-C4' energy: -28.999 flat angles C4'-P-C4' energy: -27.445 flat angles P-C4'-P energy: -20.663 tors. eta vs tors. theta energy: -47.242 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: 7 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -560.027332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.027332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.406948 (E_RNA) where: Base-Base interactions energy: -402.559 where: short stacking energy: -151.493 Base-Backbone interact. energy: -0.000 local terms energy: -157.847563 where: bonds (distance) C4'-P energy: -19.065 bonds (distance) P-C4' energy: -32.995 flat angles C4'-P-C4' energy: -33.533 flat angles P-C4'-P energy: -22.706 tors. eta vs tors. theta energy: -49.549 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -519.114769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.114769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.882551 (E_RNA) where: Base-Base interactions energy: -391.634 where: short stacking energy: -144.909 Base-Backbone interact. energy: -0.106 local terms energy: -128.142517 where: bonds (distance) C4'-P energy: -20.444 bonds (distance) P-C4' energy: -26.807 flat angles C4'-P-C4' energy: -21.685 flat angles P-C4'-P energy: -15.524 tors. eta vs tors. theta energy: -43.683 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: 9, replica: 6 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -538.820388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.820388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.349179 (E_RNA) where: Base-Base interactions energy: -406.126 where: short stacking energy: -155.881 Base-Backbone interact. energy: -0.046 local terms energy: -133.177441 where: bonds (distance) C4'-P energy: -15.909 bonds (distance) P-C4' energy: -21.613 flat angles C4'-P-C4' energy: -30.992 flat angles P-C4'-P energy: -17.457 tors. eta vs tors. theta energy: -47.207 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -469.116971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.116971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.316898 (E_RNA) where: Base-Base interactions energy: -361.170 where: short stacking energy: -134.596 Base-Backbone interact. energy: -0.049 local terms energy: -135.639855 where: bonds (distance) C4'-P energy: -20.193 bonds (distance) P-C4' energy: -25.228 flat angles C4'-P-C4' energy: -23.108 flat angles P-C4'-P energy: -20.294 tors. eta vs tors. theta energy: -46.818 Dist. restrs. and SS energy: 27.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.542 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -600.708005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.708005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.037564 (E_RNA) where: Base-Base interactions energy: -432.946 where: short stacking energy: -166.728 Base-Backbone interact. energy: -0.000 local terms energy: -168.953941 where: bonds (distance) C4'-P energy: -28.534 bonds (distance) P-C4' energy: -28.553 flat angles C4'-P-C4' energy: -34.246 flat angles P-C4'-P energy: -27.127 tors. eta vs tors. theta energy: -50.494 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.862 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -596.756422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.756422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.040683 (E_RNA) where: Base-Base interactions energy: -431.291 where: short stacking energy: -171.980 Base-Backbone interact. energy: -0.001 local terms energy: -165.748322 where: bonds (distance) C4'-P energy: -25.343 bonds (distance) P-C4' energy: -30.959 flat angles C4'-P-C4' energy: -34.707 flat angles P-C4'-P energy: -24.854 tors. eta vs tors. theta energy: -49.885 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -588.419438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.419438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.178193 (E_RNA) where: Base-Base interactions energy: -424.092 where: short stacking energy: -169.687 Base-Backbone interact. energy: -0.066 local terms energy: -165.020085 where: bonds (distance) C4'-P energy: -31.213 bonds (distance) P-C4' energy: -27.243 flat angles C4'-P-C4' energy: -31.382 flat angles P-C4'-P energy: -24.549 tors. eta vs tors. theta energy: -50.633 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -572.789230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.789230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.375398 (E_RNA) where: Base-Base interactions energy: -412.106 where: short stacking energy: -155.768 Base-Backbone interact. energy: -0.005 local terms energy: -161.264015 where: bonds (distance) C4'-P energy: -25.780 bonds (distance) P-C4' energy: -33.793 flat angles C4'-P-C4' energy: -31.040 flat angles P-C4'-P energy: -20.211 tors. eta vs tors. theta energy: -50.441 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: 5, replica: 8 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -566.817189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.817189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.044580 (E_RNA) where: Base-Base interactions energy: -419.517 where: short stacking energy: -159.668 Base-Backbone interact. energy: -0.001 local terms energy: -147.573953 where: bonds (distance) C4'-P energy: -24.177 bonds (distance) P-C4' energy: -26.172 flat angles C4'-P-C4' energy: -27.722 flat angles P-C4'-P energy: -20.511 tors. eta vs tors. theta energy: -48.993 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -569.128839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.128839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.176728 (E_RNA) where: Base-Base interactions energy: -417.865 where: short stacking energy: -157.078 Base-Backbone interact. energy: -0.241 local terms energy: -151.070139 where: bonds (distance) C4'-P energy: -27.576 bonds (distance) P-C4' energy: -28.891 flat angles C4'-P-C4' energy: -25.913 flat angles P-C4'-P energy: -21.002 tors. eta vs tors. theta energy: -47.688 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: 7, replica: 10 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -550.907839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.907839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.505498 (E_RNA) where: Base-Base interactions energy: -408.938 where: short stacking energy: -156.701 Base-Backbone interact. energy: 0.133 local terms energy: -142.700290 where: bonds (distance) C4'-P energy: -16.199 bonds (distance) P-C4' energy: -23.758 flat angles C4'-P-C4' energy: -30.922 flat angles P-C4'-P energy: -22.095 tors. eta vs tors. theta energy: -49.727 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: 6 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -540.863627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.863627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.110448 (E_RNA) where: Base-Base interactions energy: -403.014 where: short stacking energy: -154.200 Base-Backbone interact. energy: -0.000 local terms energy: -138.096001 where: bonds (distance) C4'-P energy: -27.314 bonds (distance) P-C4' energy: -22.891 flat angles C4'-P-C4' energy: -25.708 flat angles P-C4'-P energy: -17.332 tors. eta vs tors. theta energy: -44.852 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: 5 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -535.836986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.836986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.196732 (E_RNA) where: Base-Base interactions energy: -397.895 where: short stacking energy: -148.898 Base-Backbone interact. energy: -0.001 local terms energy: -138.300420 where: bonds (distance) C4'-P energy: -24.649 bonds (distance) P-C4' energy: -20.264 flat angles C4'-P-C4' energy: -29.696 flat angles P-C4'-P energy: -16.581 tors. eta vs tors. theta energy: -47.111 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: 283 Temperature: 1.350000 Total energy: -478.955183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.955183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.204381 (E_RNA) where: Base-Base interactions energy: -362.838 where: short stacking energy: -146.661 Base-Backbone interact. energy: -0.111 local terms energy: -143.255712 where: bonds (distance) C4'-P energy: -22.371 bonds (distance) P-C4' energy: -22.790 flat angles C4'-P-C4' energy: -31.331 flat angles P-C4'-P energy: -20.058 tors. eta vs tors. theta energy: -46.705 Dist. restrs. and SS energy: 27.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -602.340010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.340010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.502788 (E_RNA) where: Base-Base interactions energy: -442.288 where: short stacking energy: -173.414 Base-Backbone interact. energy: -0.001 local terms energy: -160.214538 where: bonds (distance) C4'-P energy: -26.478 bonds (distance) P-C4' energy: -26.556 flat angles C4'-P-C4' energy: -33.346 flat angles P-C4'-P energy: -22.992 tors. eta vs tors. theta energy: -50.842 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -586.503376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.503376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.630598 (E_RNA) where: Base-Base interactions energy: -429.915 where: short stacking energy: -164.052 Base-Backbone interact. energy: -0.123 local terms energy: -157.096396 where: bonds (distance) C4'-P energy: -24.484 bonds (distance) P-C4' energy: -26.119 flat angles C4'-P-C4' energy: -30.214 flat angles P-C4'-P energy: -26.710 tors. eta vs tors. theta energy: -49.571 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.505 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -586.009970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.009970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.761324 (E_RNA) where: Base-Base interactions energy: -436.753 where: short stacking energy: -172.940 Base-Backbone interact. energy: -0.001 local terms energy: -150.007231 where: bonds (distance) C4'-P energy: -25.796 bonds (distance) P-C4' energy: -20.188 flat angles C4'-P-C4' energy: -31.630 flat angles P-C4'-P energy: -21.272 tors. eta vs tors. theta energy: -51.121 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: 4, replica: 2 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -579.601041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.601041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.139077 (E_RNA) where: Base-Base interactions energy: -423.966 where: short stacking energy: -166.794 Base-Backbone interact. energy: -0.001 local terms energy: -156.172717 where: bonds (distance) C4'-P energy: -29.203 bonds (distance) P-C4' energy: -26.935 flat angles C4'-P-C4' energy: -27.037 flat angles P-C4'-P energy: -23.072 tors. eta vs tors. theta energy: -49.925 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -568.497989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.497989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.976362 (E_RNA) where: Base-Base interactions energy: -420.540 where: short stacking energy: -163.804 Base-Backbone interact. energy: -0.157 local terms energy: -148.279414 where: bonds (distance) C4'-P energy: -27.132 bonds (distance) P-C4' energy: -17.365 flat angles C4'-P-C4' energy: -28.782 flat angles P-C4'-P energy: -23.601 tors. eta vs tors. theta energy: -51.399 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: 8 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -564.334252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.334252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.617018 (E_RNA) where: Base-Base interactions energy: -408.150 where: short stacking energy: -159.784 Base-Backbone interact. energy: -0.000 local terms energy: -159.318959 where: bonds (distance) C4'-P energy: -24.062 bonds (distance) P-C4' energy: -33.071 flat angles C4'-P-C4' energy: -31.174 flat angles P-C4'-P energy: -20.014 tors. eta vs tors. theta energy: -50.998 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.852 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -553.780041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.780041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.371651 (E_RNA) where: Base-Base interactions energy: -406.451 where: short stacking energy: -147.692 Base-Backbone interact. energy: -0.041 local terms energy: -147.879783 where: bonds (distance) C4'-P energy: -24.458 bonds (distance) P-C4' energy: -21.478 flat angles C4'-P-C4' energy: -30.379 flat angles P-C4'-P energy: -22.648 tors. eta vs tors. theta energy: -48.917 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: 6 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -535.187844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.187844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.670202 (E_RNA) where: Base-Base interactions energy: -390.287 where: short stacking energy: -151.802 Base-Backbone interact. energy: -0.007 local terms energy: -145.376129 where: bonds (distance) C4'-P energy: -27.304 bonds (distance) P-C4' energy: -23.350 flat angles C4'-P-C4' energy: -28.087 flat angles P-C4'-P energy: -20.451 tors. eta vs tors. theta energy: -46.184 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: 9, replica: 5 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -543.818964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.818964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.050098 (E_RNA) where: Base-Base interactions energy: -398.414 where: short stacking energy: -150.336 Base-Backbone interact. energy: -0.007 local terms energy: -145.629660 where: bonds (distance) C4'-P energy: -26.041 bonds (distance) P-C4' energy: -23.216 flat angles C4'-P-C4' energy: -27.140 flat angles P-C4'-P energy: -22.476 tors. eta vs tors. theta energy: -46.756 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -476.152061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.152061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.194480 (E_RNA) where: Base-Base interactions energy: -359.195 where: short stacking energy: -141.813 Base-Backbone interact. energy: 0.017 local terms energy: -144.016817 where: bonds (distance) C4'-P energy: -17.167 bonds (distance) P-C4' energy: -28.007 flat angles C4'-P-C4' energy: -31.617 flat angles P-C4'-P energy: -23.164 tors. eta vs tors. theta energy: -44.062 Dist. restrs. and SS energy: 27.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -593.034505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.034505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.661005 (E_RNA) where: Base-Base interactions energy: -429.323 where: short stacking energy: -166.677 Base-Backbone interact. energy: -0.001 local terms energy: -164.337373 where: bonds (distance) C4'-P energy: -26.123 bonds (distance) P-C4' energy: -29.333 flat angles C4'-P-C4' energy: -32.004 flat angles P-C4'-P energy: -24.530 tors. eta vs tors. theta energy: -52.347 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -591.982338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.982338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.144315 (E_RNA) where: Base-Base interactions energy: -426.489 where: short stacking energy: -162.332 Base-Backbone interact. energy: -0.001 local terms energy: -165.653522 where: bonds (distance) C4'-P energy: -29.055 bonds (distance) P-C4' energy: -31.999 flat angles C4'-P-C4' energy: -31.823 flat angles P-C4'-P energy: -23.236 tors. eta vs tors. theta energy: -49.541 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -591.097738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.097738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.360819 (E_RNA) where: Base-Base interactions energy: -425.226 where: short stacking energy: -167.172 Base-Backbone interact. energy: -0.006 local terms energy: -166.128896 where: bonds (distance) C4'-P energy: -27.059 bonds (distance) P-C4' energy: -32.920 flat angles C4'-P-C4' energy: -33.313 flat angles P-C4'-P energy: -21.407 tors. eta vs tors. theta energy: -51.431 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -573.400263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.400263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.561415 (E_RNA) where: Base-Base interactions energy: -430.813 where: short stacking energy: -166.509 Base-Backbone interact. energy: -0.001 local terms energy: -142.821456 where: bonds (distance) C4'-P energy: -16.932 bonds (distance) P-C4' energy: -24.027 flat angles C4'-P-C4' energy: -29.172 flat angles P-C4'-P energy: -22.233 tors. eta vs tors. theta energy: -50.457 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -573.816693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.816693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.172774 (E_RNA) where: Base-Base interactions energy: -416.753 where: short stacking energy: -160.525 Base-Backbone interact. energy: -0.001 local terms energy: -157.419161 where: bonds (distance) C4'-P energy: -24.810 bonds (distance) P-C4' energy: -22.903 flat angles C4'-P-C4' energy: -34.875 flat angles P-C4'-P energy: -25.361 tors. eta vs tors. theta energy: -49.470 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -568.619266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.619266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.957276 (E_RNA) where: Base-Base interactions energy: -414.356 where: short stacking energy: -156.574 Base-Backbone interact. energy: -0.000 local terms energy: -154.600533 where: bonds (distance) C4'-P energy: -26.144 bonds (distance) P-C4' energy: -26.683 flat angles C4'-P-C4' energy: -28.097 flat angles P-C4'-P energy: -23.118 tors. eta vs tors. theta energy: -50.559 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: 10 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -562.220472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.220472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.434857 (E_RNA) where: Base-Base interactions energy: -411.464 where: short stacking energy: -156.892 Base-Backbone interact. energy: -0.005 local terms energy: -150.965719 where: bonds (distance) C4'-P energy: -24.575 bonds (distance) P-C4' energy: -25.994 flat angles C4'-P-C4' energy: -31.627 flat angles P-C4'-P energy: -20.208 tors. eta vs tors. theta energy: -48.562 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: 8, replica: 5 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -549.828469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.828469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.893703 (E_RNA) where: Base-Base interactions energy: -398.088 where: short stacking energy: -153.652 Base-Backbone interact. energy: -0.004 local terms energy: -151.801369 where: bonds (distance) C4'-P energy: -28.320 bonds (distance) P-C4' energy: -28.810 flat angles C4'-P-C4' energy: -24.488 flat angles P-C4'-P energy: -24.042 tors. eta vs tors. theta energy: -46.141 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: 9, replica: 6 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -540.267378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.267378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.656756 (E_RNA) where: Base-Base interactions energy: -399.170 where: short stacking energy: -149.273 Base-Backbone interact. energy: -0.017 local terms energy: -141.469590 where: bonds (distance) C4'-P energy: -19.422 bonds (distance) P-C4' energy: -23.860 flat angles C4'-P-C4' energy: -33.074 flat angles P-C4'-P energy: -19.077 tors. eta vs tors. theta energy: -46.036 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: 285 Temperature: 1.350000 Total energy: -486.869821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.869821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.609048 (E_RNA) where: Base-Base interactions energy: -384.612 where: short stacking energy: -151.919 Base-Backbone interact. energy: -0.002 local terms energy: -127.550485 where: bonds (distance) C4'-P energy: -20.566 bonds (distance) P-C4' energy: -17.022 flat angles C4'-P-C4' energy: -25.862 flat angles P-C4'-P energy: -16.186 tors. eta vs tors. theta energy: -47.914 Dist. restrs. and SS energy: 24.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.555 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -598.808389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.808389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.146211 (E_RNA) where: Base-Base interactions energy: -425.650 where: short stacking energy: -164.982 Base-Backbone interact. energy: -0.001 local terms energy: -173.584888 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -31.137 flat angles C4'-P-C4' energy: -35.609 flat angles P-C4'-P energy: -28.725 tors. eta vs tors. theta energy: -53.642 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -590.864939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.864939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.930746 (E_RNA) where: Base-Base interactions energy: -429.192 where: short stacking energy: -162.192 Base-Backbone interact. energy: -0.000 local terms energy: -161.738726 where: bonds (distance) C4'-P energy: -24.229 bonds (distance) P-C4' energy: -29.588 flat angles C4'-P-C4' energy: -35.277 flat angles P-C4'-P energy: -23.875 tors. eta vs tors. theta energy: -48.770 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: 9 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -594.784150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.784150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.242779 (E_RNA) where: Base-Base interactions energy: -427.930 where: short stacking energy: -163.705 Base-Backbone interact. energy: -0.000 local terms energy: -167.312547 where: bonds (distance) C4'-P energy: -29.972 bonds (distance) P-C4' energy: -27.834 flat angles C4'-P-C4' energy: -33.001 flat angles P-C4'-P energy: -26.310 tors. eta vs tors. theta energy: -50.196 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: 2 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -576.820884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.820884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.043461 (E_RNA) where: Base-Base interactions energy: -420.672 where: short stacking energy: -164.399 Base-Backbone interact. energy: -0.000 local terms energy: -156.370763 where: bonds (distance) C4'-P energy: -25.137 bonds (distance) P-C4' energy: -25.751 flat angles C4'-P-C4' energy: -28.998 flat angles P-C4'-P energy: -26.116 tors. eta vs tors. theta energy: -50.369 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -572.287696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.287696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.513023 (E_RNA) where: Base-Base interactions energy: -424.153 where: short stacking energy: -164.150 Base-Backbone interact. energy: -0.242 local terms energy: -148.435050 where: bonds (distance) C4'-P energy: -19.865 bonds (distance) P-C4' energy: -23.024 flat angles C4'-P-C4' energy: -34.758 flat angles P-C4'-P energy: -21.580 tors. eta vs tors. theta energy: -49.209 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.317 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -561.716227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.716227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.965924 (E_RNA) where: Base-Base interactions energy: -413.218 where: short stacking energy: -154.247 Base-Backbone interact. energy: -0.003 local terms energy: -148.745262 where: bonds (distance) C4'-P energy: -24.887 bonds (distance) P-C4' energy: -18.247 flat angles C4'-P-C4' energy: -32.999 flat angles P-C4'-P energy: -21.685 tors. eta vs tors. theta energy: -50.928 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -559.808701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.808701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.239998 (E_RNA) where: Base-Base interactions energy: -404.598 where: short stacking energy: -152.537 Base-Backbone interact. energy: -0.160 local terms energy: -155.481534 where: bonds (distance) C4'-P energy: -26.492 bonds (distance) P-C4' energy: -32.916 flat angles C4'-P-C4' energy: -29.358 flat angles P-C4'-P energy: -18.749 tors. eta vs tors. theta energy: -47.967 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: 10 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -555.362825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.362825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.786530 (E_RNA) where: Base-Base interactions energy: -404.820 where: short stacking energy: -150.645 Base-Backbone interact. energy: -0.003 local terms energy: -150.963627 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -26.522 flat angles C4'-P-C4' energy: -31.467 flat angles P-C4'-P energy: -21.894 tors. eta vs tors. theta energy: -48.734 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -551.801972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.801972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.385850 (E_RNA) where: Base-Base interactions energy: -408.975 where: short stacking energy: -150.890 Base-Backbone interact. energy: 1.489 local terms energy: -144.899532 where: bonds (distance) C4'-P energy: -21.167 bonds (distance) P-C4' energy: -24.771 flat angles C4'-P-C4' energy: -32.191 flat angles P-C4'-P energy: -16.703 tors. eta vs tors. theta energy: -50.067 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -460.624727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.624727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.304854 (E_RNA) where: Base-Base interactions energy: -362.472 where: short stacking energy: -142.707 Base-Backbone interact. energy: -0.006 local terms energy: -127.557315 where: bonds (distance) C4'-P energy: -20.074 bonds (distance) P-C4' energy: -17.896 flat angles C4'-P-C4' energy: -26.783 flat angles P-C4'-P energy: -17.085 tors. eta vs tors. theta energy: -45.719 Dist. restrs. and SS energy: 26.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.730 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -594.347843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.347843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.761530 (E_RNA) where: Base-Base interactions energy: -430.934 where: short stacking energy: -165.851 Base-Backbone interact. energy: 0.214 local terms energy: -164.815262 where: bonds (distance) C4'-P energy: -23.830 bonds (distance) P-C4' energy: -30.346 flat angles C4'-P-C4' energy: -35.406 flat angles P-C4'-P energy: -23.908 tors. eta vs tors. theta energy: -51.325 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.774 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -594.382967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.382967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.540129 (E_RNA) where: Base-Base interactions energy: -429.373 where: short stacking energy: -169.063 Base-Backbone interact. energy: -0.001 local terms energy: -165.166105 where: bonds (distance) C4'-P energy: -28.041 bonds (distance) P-C4' energy: -27.282 flat angles C4'-P-C4' energy: -34.008 flat angles P-C4'-P energy: -25.684 tors. eta vs tors. theta energy: -50.150 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -588.383911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.383911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.660160 (E_RNA) where: Base-Base interactions energy: -429.634 where: short stacking energy: -164.679 Base-Backbone interact. energy: -0.001 local terms energy: -159.024842 where: bonds (distance) C4'-P energy: -33.324 bonds (distance) P-C4' energy: -24.666 flat angles C4'-P-C4' energy: -28.659 flat angles P-C4'-P energy: -23.272 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: 4, replica: 8 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -596.945133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.945133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.092598 (E_RNA) where: Base-Base interactions energy: -437.372 where: short stacking energy: -168.092 Base-Backbone interact. energy: -0.000 local terms energy: -160.074994 where: bonds (distance) C4'-P energy: -30.947 bonds (distance) P-C4' energy: -23.953 flat angles C4'-P-C4' energy: -31.498 flat angles P-C4'-P energy: -24.935 tors. eta vs tors. theta energy: -48.742 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.354 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -570.068857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.068857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.249210 (E_RNA) where: Base-Base interactions energy: -420.823 where: short stacking energy: -159.320 Base-Backbone interact. energy: -0.002 local terms energy: -149.423577 where: bonds (distance) C4'-P energy: -17.314 bonds (distance) P-C4' energy: -32.765 flat angles C4'-P-C4' energy: -28.867 flat angles P-C4'-P energy: -22.651 tors. eta vs tors. theta energy: -47.827 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -568.415414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.415414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.786090 (E_RNA) where: Base-Base interactions energy: -411.578 where: short stacking energy: -158.353 Base-Backbone interact. energy: -0.000 local terms energy: -157.208216 where: bonds (distance) C4'-P energy: -27.586 bonds (distance) P-C4' energy: -26.046 flat angles C4'-P-C4' energy: -31.777 flat angles P-C4'-P energy: -24.190 tors. eta vs tors. theta energy: -47.610 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: 7 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -548.261822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.261822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.508531 (E_RNA) where: Base-Base interactions energy: -411.191 where: short stacking energy: -158.647 Base-Backbone interact. energy: -0.006 local terms energy: -137.312426 where: bonds (distance) C4'-P energy: -20.595 bonds (distance) P-C4' energy: -22.077 flat angles C4'-P-C4' energy: -30.983 flat angles P-C4'-P energy: -15.260 tors. eta vs tors. theta energy: -48.397 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -555.828003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.828003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.964465 (E_RNA) where: Base-Base interactions energy: -405.124 where: short stacking energy: -155.337 Base-Backbone interact. energy: -0.001 local terms energy: -150.840363 where: bonds (distance) C4'-P energy: -19.675 bonds (distance) P-C4' energy: -22.416 flat angles C4'-P-C4' energy: -32.048 flat angles P-C4'-P energy: -25.892 tors. eta vs tors. theta energy: -50.809 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -552.380432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.380432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.542188 (E_RNA) where: Base-Base interactions energy: -410.890 where: short stacking energy: -159.177 Base-Backbone interact. energy: -0.001 local terms energy: -141.650815 where: bonds (distance) C4'-P energy: -19.205 bonds (distance) P-C4' energy: -23.089 flat angles C4'-P-C4' energy: -29.999 flat angles P-C4'-P energy: -18.119 tors. eta vs tors. theta energy: -51.239 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -464.371423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.371423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.883180 (E_RNA) where: Base-Base interactions energy: -361.462 where: short stacking energy: -132.566 Base-Backbone interact. energy: -0.193 local terms energy: -128.551222 where: bonds (distance) C4'-P energy: -13.725 bonds (distance) P-C4' energy: -29.995 flat angles C4'-P-C4' energy: -25.627 flat angles P-C4'-P energy: -17.417 tors. eta vs tors. theta energy: -41.786 Dist. restrs. and SS energy: 24.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.323 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -607.525591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.525591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.765929 (E_RNA) where: Base-Base interactions energy: -435.163 where: short stacking energy: -166.633 Base-Backbone interact. energy: -0.001 local terms energy: -172.601991 where: bonds (distance) C4'-P energy: -30.470 bonds (distance) P-C4' energy: -27.840 flat angles C4'-P-C4' energy: -35.466 flat angles P-C4'-P energy: -29.185 tors. eta vs tors. theta energy: -49.641 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: 4 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -598.324170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.324170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.342705 (E_RNA) where: Base-Base interactions energy: -432.721 where: short stacking energy: -164.110 Base-Backbone interact. energy: -0.002 local terms energy: -165.669989 where: bonds (distance) C4'-P energy: -27.132 bonds (distance) P-C4' energy: -30.793 flat angles C4'-P-C4' energy: -31.929 flat angles P-C4'-P energy: -23.304 tors. eta vs tors. theta energy: -52.511 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -572.903748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.903748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.292419 (E_RNA) where: Base-Base interactions energy: -425.015 where: short stacking energy: -163.354 Base-Backbone interact. energy: -0.151 local terms energy: -148.126843 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -25.433 flat angles C4'-P-C4' energy: -30.759 flat angles P-C4'-P energy: -18.648 tors. eta vs tors. theta energy: -50.000 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -588.231486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.231486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.572302 (E_RNA) where: Base-Base interactions energy: -427.193 where: short stacking energy: -162.152 Base-Backbone interact. energy: -0.238 local terms energy: -161.141126 where: bonds (distance) C4'-P energy: -27.473 bonds (distance) P-C4' energy: -21.813 flat angles C4'-P-C4' energy: -33.611 flat angles P-C4'-P energy: -27.264 tors. eta vs tors. theta energy: -50.981 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: 288 Temperature: 1.100000 Total energy: -573.100233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.100233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.186109 (E_RNA) where: Base-Base interactions energy: -411.688 where: short stacking energy: -156.502 Base-Backbone interact. energy: -0.239 local terms energy: -161.260064 where: bonds (distance) C4'-P energy: -23.785 bonds (distance) P-C4' energy: -31.185 flat angles C4'-P-C4' energy: -32.010 flat angles P-C4'-P energy: -25.896 tors. eta vs tors. theta energy: -48.384 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: 2 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -569.370491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.370491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.512406 (E_RNA) where: Base-Base interactions energy: -418.610 where: short stacking energy: -159.778 Base-Backbone interact. energy: -0.001 local terms energy: -150.901874 where: bonds (distance) C4'-P energy: -22.981 bonds (distance) P-C4' energy: -22.166 flat angles C4'-P-C4' energy: -29.564 flat angles P-C4'-P energy: -24.234 tors. eta vs tors. theta energy: -51.957 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -565.163685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.163685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.913606 (E_RNA) where: Base-Base interactions energy: -411.731 where: short stacking energy: -155.687 Base-Backbone interact. energy: -0.001 local terms energy: -154.180950 where: bonds (distance) C4'-P energy: -27.424 bonds (distance) P-C4' energy: -21.190 flat angles C4'-P-C4' energy: -32.029 flat angles P-C4'-P energy: -23.362 tors. eta vs tors. theta energy: -50.177 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -546.847094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.847094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.069392 (E_RNA) where: Base-Base interactions energy: -416.392 where: short stacking energy: -156.323 Base-Backbone interact. energy: -0.001 local terms energy: -130.676311 where: bonds (distance) C4'-P energy: -16.365 bonds (distance) P-C4' energy: -13.659 flat angles C4'-P-C4' energy: -32.201 flat angles P-C4'-P energy: -19.916 tors. eta vs tors. theta energy: -48.535 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: 10 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -526.824302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.824302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.239164 (E_RNA) where: Base-Base interactions energy: -390.051 where: short stacking energy: -149.420 Base-Backbone interact. energy: -0.000 local terms energy: -137.187947 where: bonds (distance) C4'-P energy: -14.673 bonds (distance) P-C4' energy: -20.883 flat angles C4'-P-C4' energy: -32.070 flat angles P-C4'-P energy: -23.706 tors. eta vs tors. theta energy: -45.856 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -451.722653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.722653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.100633 (E_RNA) where: Base-Base interactions energy: -352.073 where: short stacking energy: -136.155 Base-Backbone interact. energy: -0.042 local terms energy: -127.229576 where: bonds (distance) C4'-P energy: -21.653 bonds (distance) P-C4' energy: -22.100 flat angles C4'-P-C4' energy: -27.773 flat angles P-C4'-P energy: -14.672 tors. eta vs tors. theta energy: -41.032 Dist. restrs. and SS energy: 27.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -597.467780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.467780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.621974 (E_RNA) where: Base-Base interactions energy: -430.914 where: short stacking energy: -165.793 Base-Backbone interact. energy: -0.003 local terms energy: -166.704604 where: bonds (distance) C4'-P energy: -26.549 bonds (distance) P-C4' energy: -31.845 flat angles C4'-P-C4' energy: -33.628 flat angles P-C4'-P energy: -23.953 tors. eta vs tors. theta energy: -50.729 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: 4 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -586.712298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.712298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.916408 (E_RNA) where: Base-Base interactions energy: -427.436 where: short stacking energy: -164.361 Base-Backbone interact. energy: -0.014 local terms energy: -159.465616 where: bonds (distance) C4'-P energy: -25.097 bonds (distance) P-C4' energy: -31.404 flat angles C4'-P-C4' energy: -29.238 flat angles P-C4'-P energy: -22.510 tors. eta vs tors. theta energy: -51.216 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -583.108669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.108669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.319910 (E_RNA) where: Base-Base interactions energy: -422.845 where: short stacking energy: -160.518 Base-Backbone interact. energy: -0.014 local terms energy: -160.715841 where: bonds (distance) C4'-P energy: -27.928 bonds (distance) P-C4' energy: -26.140 flat angles C4'-P-C4' energy: -33.515 flat angles P-C4'-P energy: -22.221 tors. eta vs tors. theta energy: -50.911 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -591.786577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.786577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.842159 (E_RNA) where: Base-Base interactions energy: -436.145 where: short stacking energy: -167.414 Base-Backbone interact. energy: -0.001 local terms energy: -155.696027 where: bonds (distance) C4'-P energy: -28.449 bonds (distance) P-C4' energy: -28.222 flat angles C4'-P-C4' energy: -28.416 flat angles P-C4'-P energy: -21.324 tors. eta vs tors. theta energy: -49.284 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: 289 Temperature: 1.100000 Total energy: -566.783783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.783783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.033480 (E_RNA) where: Base-Base interactions energy: -415.575 where: short stacking energy: -158.166 Base-Backbone interact. energy: -0.042 local terms energy: -151.415775 where: bonds (distance) C4'-P energy: -29.476 bonds (distance) P-C4' energy: -21.716 flat angles C4'-P-C4' energy: -26.953 flat angles P-C4'-P energy: -24.579 tors. eta vs tors. theta energy: -48.692 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: 6 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -565.779275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.779275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.167418 (E_RNA) where: Base-Base interactions energy: -410.452 where: short stacking energy: -156.969 Base-Backbone interact. energy: -0.001 local terms energy: -155.714864 where: bonds (distance) C4'-P energy: -23.136 bonds (distance) P-C4' energy: -30.490 flat angles C4'-P-C4' energy: -31.911 flat angles P-C4'-P energy: -22.599 tors. eta vs tors. theta energy: -47.578 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -557.243393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.243393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.521075 (E_RNA) where: Base-Base interactions energy: -417.345 where: short stacking energy: -162.128 Base-Backbone interact. energy: -0.003 local terms energy: -140.172654 where: bonds (distance) C4'-P energy: -24.005 bonds (distance) P-C4' energy: -24.660 flat angles C4'-P-C4' energy: -24.349 flat angles P-C4'-P energy: -18.784 tors. eta vs tors. theta energy: -48.373 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -544.613067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.613067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.941810 (E_RNA) where: Base-Base interactions energy: -396.003 where: short stacking energy: -153.741 Base-Backbone interact. energy: -0.000 local terms energy: -148.938060 where: bonds (distance) C4'-P energy: -26.471 bonds (distance) P-C4' energy: -22.058 flat angles C4'-P-C4' energy: -29.584 flat angles P-C4'-P energy: -20.800 tors. eta vs tors. theta energy: -50.026 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -522.350051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.350051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.088278 (E_RNA) where: Base-Base interactions energy: -386.539 where: short stacking energy: -143.049 Base-Backbone interact. energy: -0.006 local terms energy: -136.543481 where: bonds (distance) C4'-P energy: -16.578 bonds (distance) P-C4' energy: -26.173 flat angles C4'-P-C4' energy: -27.795 flat angles P-C4'-P energy: -22.512 tors. eta vs tors. theta energy: -43.486 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -464.973555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.973555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.777270 (E_RNA) where: Base-Base interactions energy: -363.271 where: short stacking energy: -140.567 Base-Backbone interact. energy: 0.327 local terms energy: -125.643845 where: bonds (distance) C4'-P energy: -19.491 bonds (distance) P-C4' energy: -22.835 flat angles C4'-P-C4' energy: -23.352 flat angles P-C4'-P energy: -18.681 tors. eta vs tors. theta energy: -41.285 Dist. restrs. and SS energy: 19.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.811 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -598.619563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.619563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.802452 (E_RNA) where: Base-Base interactions energy: -436.021 where: short stacking energy: -167.620 Base-Backbone interact. energy: -0.001 local terms energy: -162.780483 where: bonds (distance) C4'-P energy: -28.709 bonds (distance) P-C4' energy: -27.530 flat angles C4'-P-C4' energy: -30.303 flat angles P-C4'-P energy: -26.373 tors. eta vs tors. theta energy: -49.865 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: 290 Temperature: 0.950000 Total energy: -589.581919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.581919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.696879 (E_RNA) where: Base-Base interactions energy: -429.185 where: short stacking energy: -164.144 Base-Backbone interact. energy: -0.002 local terms energy: -160.510543 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -31.070 flat angles C4'-P-C4' energy: -31.760 flat angles P-C4'-P energy: -21.631 tors. eta vs tors. theta energy: -51.521 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -580.864559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.864559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.950254 (E_RNA) where: Base-Base interactions energy: -426.186 where: short stacking energy: -161.325 Base-Backbone interact. energy: 1.785 local terms energy: -156.549672 where: bonds (distance) C4'-P energy: -25.480 bonds (distance) P-C4' energy: -26.376 flat angles C4'-P-C4' energy: -30.726 flat angles P-C4'-P energy: -23.877 tors. eta vs tors. theta energy: -50.090 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -585.173023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.173023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.616205 (E_RNA) where: Base-Base interactions energy: -418.150 where: short stacking energy: -158.257 Base-Backbone interact. energy: -0.001 local terms energy: -167.465373 where: bonds (distance) C4'-P energy: -27.043 bonds (distance) P-C4' energy: -31.772 flat angles C4'-P-C4' energy: -33.726 flat angles P-C4'-P energy: -28.204 tors. eta vs tors. theta energy: -46.720 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -569.366941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.366941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.480623 (E_RNA) where: Base-Base interactions energy: -416.478 where: short stacking energy: -157.985 Base-Backbone interact. energy: -0.002 local terms energy: -153.000977 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -24.385 flat angles C4'-P-C4' energy: -34.152 flat angles P-C4'-P energy: -22.039 tors. eta vs tors. theta energy: -48.041 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: 6 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -568.740875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.740875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.025941 (E_RNA) where: Base-Base interactions energy: -412.102 where: short stacking energy: -161.394 Base-Backbone interact. energy: -0.217 local terms energy: -156.707420 where: bonds (distance) C4'-P energy: -26.358 bonds (distance) P-C4' energy: -22.318 flat angles C4'-P-C4' energy: -34.285 flat angles P-C4'-P energy: -23.297 tors. eta vs tors. theta energy: -50.449 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -554.332520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.332520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.078096 (E_RNA) where: Base-Base interactions energy: -407.415 where: short stacking energy: -158.098 Base-Backbone interact. energy: -0.001 local terms energy: -147.662075 where: bonds (distance) C4'-P energy: -22.381 bonds (distance) P-C4' energy: -27.413 flat angles C4'-P-C4' energy: -32.204 flat angles P-C4'-P energy: -17.580 tors. eta vs tors. theta energy: -48.085 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -536.306466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.306466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.196667 (E_RNA) where: Base-Base interactions energy: -391.934 where: short stacking energy: -146.112 Base-Backbone interact. energy: -0.008 local terms energy: -147.254794 where: bonds (distance) C4'-P energy: -27.531 bonds (distance) P-C4' energy: -27.080 flat angles C4'-P-C4' energy: -28.060 flat angles P-C4'-P energy: -17.528 tors. eta vs tors. theta energy: -47.056 Dist. restrs. and SS energy: 2.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -526.122319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.122319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.850205 (E_RNA) where: Base-Base interactions energy: -390.124 where: short stacking energy: -147.469 Base-Backbone interact. energy: -0.001 local terms energy: -136.724628 where: bonds (distance) C4'-P energy: -22.771 bonds (distance) P-C4' energy: -21.833 flat angles C4'-P-C4' energy: -25.940 flat angles P-C4'-P energy: -17.756 tors. eta vs tors. theta energy: -48.423 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -457.315555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.315555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.688385 (E_RNA) where: Base-Base interactions energy: -356.244 where: short stacking energy: -136.778 Base-Backbone interact. energy: -0.731 local terms energy: -124.666890 where: bonds (distance) C4'-P energy: -26.939 bonds (distance) P-C4' energy: -13.131 flat angles C4'-P-C4' energy: -27.930 flat angles P-C4'-P energy: -13.685 tors. eta vs tors. theta energy: -42.982 Dist. restrs. and SS energy: 23.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.953 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -594.846577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.846577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.944460 (E_RNA) where: Base-Base interactions energy: -439.465 where: short stacking energy: -169.795 Base-Backbone interact. energy: -0.001 local terms energy: -155.477927 where: bonds (distance) C4'-P energy: -23.762 bonds (distance) P-C4' energy: -28.868 flat angles C4'-P-C4' energy: -27.798 flat angles P-C4'-P energy: -24.303 tors. eta vs tors. theta energy: -50.746 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: 291 Temperature: 0.950000 Total energy: -595.152356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.152356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.371516 (E_RNA) where: Base-Base interactions energy: -439.070 where: short stacking energy: -165.587 Base-Backbone interact. energy: -0.003 local terms energy: -156.766909 where: bonds (distance) C4'-P energy: -26.706 bonds (distance) P-C4' energy: -26.598 flat angles C4'-P-C4' energy: -32.457 flat angles P-C4'-P energy: -23.153 tors. eta vs tors. theta energy: -47.854 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.468 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -579.015207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.015207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.213815 (E_RNA) where: Base-Base interactions energy: -428.389 where: short stacking energy: -162.532 Base-Backbone interact. energy: -0.002 local terms energy: -150.822613 where: bonds (distance) C4'-P energy: -27.924 bonds (distance) P-C4' energy: -22.272 flat angles C4'-P-C4' energy: -31.071 flat angles P-C4'-P energy: -20.553 tors. eta vs tors. theta energy: -49.003 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: 9 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -589.139976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.139976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.447836 (E_RNA) where: Base-Base interactions energy: -429.263 where: short stacking energy: -163.499 Base-Backbone interact. energy: -0.239 local terms energy: -159.945882 where: bonds (distance) C4'-P energy: -25.425 bonds (distance) P-C4' energy: -28.162 flat angles C4'-P-C4' energy: -30.809 flat angles P-C4'-P energy: -23.353 tors. eta vs tors. theta energy: -52.197 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -569.814756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.814756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.219834 (E_RNA) where: Base-Base interactions energy: -415.191 where: short stacking energy: -159.441 Base-Backbone interact. energy: -0.001 local terms energy: -155.028241 where: bonds (distance) C4'-P energy: -24.538 bonds (distance) P-C4' energy: -27.062 flat angles C4'-P-C4' energy: -31.667 flat angles P-C4'-P energy: -22.416 tors. eta vs tors. theta energy: -49.345 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: 10 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -556.011350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.011350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.196409 (E_RNA) where: Base-Base interactions energy: -413.749 where: short stacking energy: -160.798 Base-Backbone interact. energy: -0.001 local terms energy: -142.446752 where: bonds (distance) C4'-P energy: -20.977 bonds (distance) P-C4' energy: -20.087 flat angles C4'-P-C4' energy: -32.994 flat angles P-C4'-P energy: -17.884 tors. eta vs tors. theta energy: -50.505 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: 291 Temperature: 1.200000 Total energy: -555.351886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.351886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.905986 (E_RNA) where: Base-Base interactions energy: -406.777 where: short stacking energy: -153.621 Base-Backbone interact. energy: 0.395 local terms energy: -149.523444 where: bonds (distance) C4'-P energy: -17.659 bonds (distance) P-C4' energy: -25.242 flat angles C4'-P-C4' energy: -31.959 flat angles P-C4'-P energy: -25.785 tors. eta vs tors. theta energy: -48.879 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: 291 Temperature: 1.250000 Total energy: -547.200233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.200233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.692217 (E_RNA) where: Base-Base interactions energy: -405.315 where: short stacking energy: -153.093 Base-Backbone interact. energy: -0.002 local terms energy: -142.375027 where: bonds (distance) C4'-P energy: -17.667 bonds (distance) P-C4' energy: -24.358 flat angles C4'-P-C4' energy: -30.135 flat angles P-C4'-P energy: -21.131 tors. eta vs tors. theta energy: -49.084 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: 9, replica: 2 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -551.219226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.219226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.532340 (E_RNA) where: Base-Base interactions energy: -403.690 where: short stacking energy: -156.830 Base-Backbone interact. energy: -0.003 local terms energy: -147.839194 where: bonds (distance) C4'-P energy: -21.216 bonds (distance) P-C4' energy: -26.866 flat angles C4'-P-C4' energy: -30.973 flat angles P-C4'-P energy: -18.388 tors. eta vs tors. theta energy: -50.396 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -433.568353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.568353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.194254 (E_RNA) where: Base-Base interactions energy: -355.263 where: short stacking energy: -135.458 Base-Backbone interact. energy: -0.052 local terms energy: -101.596387 where: bonds (distance) C4'-P energy: -13.356 bonds (distance) P-C4' energy: -16.170 flat angles C4'-P-C4' energy: -16.751 flat angles P-C4'-P energy: -17.156 tors. eta vs tors. theta energy: -38.164 Dist. restrs. and SS energy: 22.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.717 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -592.325910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.325910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.415527 (E_RNA) where: Base-Base interactions energy: -428.292 where: short stacking energy: -167.209 Base-Backbone interact. energy: -0.003 local terms energy: -164.841014 where: bonds (distance) C4'-P energy: -29.661 bonds (distance) P-C4' energy: -28.800 flat angles C4'-P-C4' energy: -30.071 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -52.774 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.721 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -595.061969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.061969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.317705 (E_RNA) where: Base-Base interactions energy: -428.815 where: short stacking energy: -166.885 Base-Backbone interact. energy: -0.003 local terms energy: -166.499509 where: bonds (distance) C4'-P energy: -29.202 bonds (distance) P-C4' energy: -31.589 flat angles C4'-P-C4' energy: -32.919 flat angles P-C4'-P energy: -24.327 tors. eta vs tors. theta energy: -48.462 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -587.959221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.959221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.494977 (E_RNA) where: Base-Base interactions energy: -427.136 where: short stacking energy: -164.376 Base-Backbone interact. energy: -0.000 local terms energy: -161.359302 where: bonds (distance) C4'-P energy: -25.759 bonds (distance) P-C4' energy: -25.904 flat angles C4'-P-C4' energy: -35.354 flat angles P-C4'-P energy: -25.050 tors. eta vs tors. theta energy: -49.291 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -575.360689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.360689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.750719 (E_RNA) where: Base-Base interactions energy: -424.554 where: short stacking energy: -163.045 Base-Backbone interact. energy: -0.002 local terms energy: -151.194094 where: bonds (distance) C4'-P energy: -20.204 bonds (distance) P-C4' energy: -30.356 flat angles C4'-P-C4' energy: -29.099 flat angles P-C4'-P energy: -20.165 tors. eta vs tors. theta energy: -51.371 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: 292 Temperature: 1.100000 Total energy: -580.066837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.066837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.255211 (E_RNA) where: Base-Base interactions energy: -426.797 where: short stacking energy: -165.343 Base-Backbone interact. energy: -0.004 local terms energy: -153.454579 where: bonds (distance) C4'-P energy: -23.228 bonds (distance) P-C4' energy: -26.023 flat angles C4'-P-C4' energy: -30.195 flat angles P-C4'-P energy: -23.975 tors. eta vs tors. theta energy: -50.033 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -554.358091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.358091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.774027 (E_RNA) where: Base-Base interactions energy: -412.102 where: short stacking energy: -152.041 Base-Backbone interact. energy: -0.002 local terms energy: -142.670068 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -19.514 flat angles C4'-P-C4' energy: -29.787 flat angles P-C4'-P energy: -21.589 tors. eta vs tors. theta energy: -48.928 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -559.869865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.869865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.638077 (E_RNA) where: Base-Base interactions energy: -412.489 where: short stacking energy: -155.533 Base-Backbone interact. energy: -0.001 local terms energy: -148.148267 where: bonds (distance) C4'-P energy: -24.346 bonds (distance) P-C4' energy: -24.428 flat angles C4'-P-C4' energy: -26.896 flat angles P-C4'-P energy: -21.343 tors. eta vs tors. theta energy: -51.136 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: 7 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -556.650692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.650692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.718028 (E_RNA) where: Base-Base interactions energy: -407.922 where: short stacking energy: -154.012 Base-Backbone interact. energy: -0.007 local terms energy: -148.789366 where: bonds (distance) C4'-P energy: -16.737 bonds (distance) P-C4' energy: -29.482 flat angles C4'-P-C4' energy: -29.013 flat angles P-C4'-P energy: -23.862 tors. eta vs tors. theta energy: -49.695 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -546.482920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.482920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.713363 (E_RNA) where: Base-Base interactions energy: -406.180 where: short stacking energy: -152.137 Base-Backbone interact. energy: -0.003 local terms energy: -140.530742 where: bonds (distance) C4'-P energy: -23.291 bonds (distance) P-C4' energy: -19.758 flat angles C4'-P-C4' energy: -28.745 flat angles P-C4'-P energy: -19.573 tors. eta vs tors. theta energy: -49.164 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: 3 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -454.122544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.122544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.639341 (E_RNA) where: Base-Base interactions energy: -356.289 where: short stacking energy: -131.992 Base-Backbone interact. energy: -0.081 local terms energy: -125.516328 where: bonds (distance) C4'-P energy: -14.878 bonds (distance) P-C4' energy: -21.158 flat angles C4'-P-C4' energy: -28.149 flat angles P-C4'-P energy: -22.938 tors. eta vs tors. theta energy: -38.393 Dist. restrs. and SS energy: 27.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -603.803665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.803665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.115834 (E_RNA) where: Base-Base interactions energy: -438.497 where: short stacking energy: -171.438 Base-Backbone interact. energy: -0.001 local terms energy: -166.975842 where: bonds (distance) C4'-P energy: -32.139 bonds (distance) P-C4' energy: -27.878 flat angles C4'-P-C4' energy: -31.926 flat angles P-C4'-P energy: -24.474 tors. eta vs tors. theta energy: -50.558 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.358 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -599.558717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.558717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.722789 (E_RNA) where: Base-Base interactions energy: -433.252 where: short stacking energy: -165.415 Base-Backbone interact. energy: -0.001 local terms energy: -166.470103 where: bonds (distance) C4'-P energy: -30.222 bonds (distance) P-C4' energy: -34.109 flat angles C4'-P-C4' energy: -23.375 flat angles P-C4'-P energy: -27.696 tors. eta vs tors. theta energy: -51.068 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -581.305958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.305958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.489891 (E_RNA) where: Base-Base interactions energy: -431.478 where: short stacking energy: -163.862 Base-Backbone interact. energy: -0.001 local terms energy: -150.010282 where: bonds (distance) C4'-P energy: -21.171 bonds (distance) P-C4' energy: -24.263 flat angles C4'-P-C4' energy: -29.528 flat angles P-C4'-P energy: -23.958 tors. eta vs tors. theta energy: -51.090 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: 5 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -588.596619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.596619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.869687 (E_RNA) where: Base-Base interactions energy: -427.163 where: short stacking energy: -165.702 Base-Backbone interact. energy: -0.000 local terms energy: -161.706496 where: bonds (distance) C4'-P energy: -17.558 bonds (distance) P-C4' energy: -31.386 flat angles C4'-P-C4' energy: -33.654 flat angles P-C4'-P energy: -26.807 tors. eta vs tors. theta energy: -52.301 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: 4 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -555.299763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.299763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.545007 (E_RNA) where: Base-Base interactions energy: -411.789 where: short stacking energy: -163.704 Base-Backbone interact. energy: -0.063 local terms energy: -143.692853 where: bonds (distance) C4'-P energy: -18.838 bonds (distance) P-C4' energy: -27.356 flat angles C4'-P-C4' energy: -31.038 flat angles P-C4'-P energy: -19.226 tors. eta vs tors. theta energy: -47.234 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -572.888194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.888194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.048206 (E_RNA) where: Base-Base interactions energy: -422.318 where: short stacking energy: -158.392 Base-Backbone interact. energy: 0.590 local terms energy: -151.320881 where: bonds (distance) C4'-P energy: -23.773 bonds (distance) P-C4' energy: -24.112 flat angles C4'-P-C4' energy: -32.282 flat angles P-C4'-P energy: -23.802 tors. eta vs tors. theta energy: -47.352 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -550.561361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.561361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.960599 (E_RNA) where: Base-Base interactions energy: -405.015 where: short stacking energy: -153.154 Base-Backbone interact. energy: -0.001 local terms energy: -145.944503 where: bonds (distance) C4'-P energy: -25.173 bonds (distance) P-C4' energy: -25.889 flat angles C4'-P-C4' energy: -25.648 flat angles P-C4'-P energy: -21.312 tors. eta vs tors. theta energy: -47.922 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: 7 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -556.635771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.635771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.196353 (E_RNA) where: Base-Base interactions energy: -405.969 where: short stacking energy: -158.414 Base-Backbone interact. energy: -0.003 local terms energy: -151.224451 where: bonds (distance) C4'-P energy: -26.417 bonds (distance) P-C4' energy: -24.971 flat angles C4'-P-C4' energy: -29.938 flat angles P-C4'-P energy: -21.329 tors. eta vs tors. theta energy: -48.569 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -544.544963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.544963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.075934 (E_RNA) where: Base-Base interactions energy: -399.273 where: short stacking energy: -153.907 Base-Backbone interact. energy: -0.005 local terms energy: -145.797728 where: bonds (distance) C4'-P energy: -22.315 bonds (distance) P-C4' energy: -18.462 flat angles C4'-P-C4' energy: -34.636 flat angles P-C4'-P energy: -20.678 tors. eta vs tors. theta energy: -49.708 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: 3 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -455.491374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.491374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.193241 (E_RNA) where: Base-Base interactions energy: -350.550 where: short stacking energy: -131.887 Base-Backbone interact. energy: -0.086 local terms energy: -130.556980 where: bonds (distance) C4'-P energy: -23.252 bonds (distance) P-C4' energy: -21.017 flat angles C4'-P-C4' energy: -25.334 flat angles P-C4'-P energy: -22.466 tors. eta vs tors. theta energy: -38.488 Dist. restrs. and SS energy: 25.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -600.623299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.623299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.893560 (E_RNA) where: Base-Base interactions energy: -435.313 where: short stacking energy: -166.518 Base-Backbone interact. energy: -0.001 local terms energy: -165.579398 where: bonds (distance) C4'-P energy: -28.375 bonds (distance) P-C4' energy: -26.108 flat angles C4'-P-C4' energy: -34.087 flat angles P-C4'-P energy: -26.920 tors. eta vs tors. theta energy: -50.089 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: 8 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -591.876893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.876893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.905810 (E_RNA) where: Base-Base interactions energy: -431.908 where: short stacking energy: -164.727 Base-Backbone interact. energy: -0.003 local terms energy: -160.685118 where: bonds (distance) C4'-P energy: -19.955 bonds (distance) P-C4' energy: -32.254 flat angles C4'-P-C4' energy: -34.399 flat angles P-C4'-P energy: -22.258 tors. eta vs tors. theta energy: -51.819 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.691 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -586.181101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.181101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.514721 (E_RNA) where: Base-Base interactions energy: -425.493 where: short stacking energy: -163.321 Base-Backbone interact. energy: -0.001 local terms energy: -161.020870 where: bonds (distance) C4'-P energy: -23.032 bonds (distance) P-C4' energy: -31.452 flat angles C4'-P-C4' energy: -33.807 flat angles P-C4'-P energy: -23.541 tors. eta vs tors. theta energy: -49.189 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -586.700975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.700975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.926583 (E_RNA) where: Base-Base interactions energy: -429.670 where: short stacking energy: -166.480 Base-Backbone interact. energy: -0.005 local terms energy: -157.251241 where: bonds (distance) C4'-P energy: -25.398 bonds (distance) P-C4' energy: -28.255 flat angles C4'-P-C4' energy: -30.678 flat angles P-C4'-P energy: -23.939 tors. eta vs tors. theta energy: -48.981 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: 6 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -574.850395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.850395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.303520 (E_RNA) where: Base-Base interactions energy: -418.448 where: short stacking energy: -164.972 Base-Backbone interact. energy: -0.006 local terms energy: -156.850205 where: bonds (distance) C4'-P energy: -21.584 bonds (distance) P-C4' energy: -27.615 flat angles C4'-P-C4' energy: -31.207 flat angles P-C4'-P energy: -26.149 tors. eta vs tors. theta energy: -50.296 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: 4 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -558.862960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.862960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.239892 (E_RNA) where: Base-Base interactions energy: -416.410 where: short stacking energy: -158.047 Base-Backbone interact. energy: -0.002 local terms energy: -142.827462 where: bonds (distance) C4'-P energy: -23.741 bonds (distance) P-C4' energy: -26.738 flat angles C4'-P-C4' energy: -25.663 flat angles P-C4'-P energy: -18.378 tors. eta vs tors. theta energy: -48.308 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -548.383686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.383686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.734026 (E_RNA) where: Base-Base interactions energy: -402.241 where: short stacking energy: -151.850 Base-Backbone interact. energy: -0.001 local terms energy: -146.491651 where: bonds (distance) C4'-P energy: -23.998 bonds (distance) P-C4' energy: -28.474 flat angles C4'-P-C4' energy: -25.749 flat angles P-C4'-P energy: -20.169 tors. eta vs tors. theta energy: -48.102 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: 294 Temperature: 1.250000 Total energy: -544.064441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.064441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.308838 (E_RNA) where: Base-Base interactions energy: -400.683 where: short stacking energy: -155.952 Base-Backbone interact. energy: -0.003 local terms energy: -143.622058 where: bonds (distance) C4'-P energy: -21.947 bonds (distance) P-C4' energy: -27.912 flat angles C4'-P-C4' energy: -31.685 flat angles P-C4'-P energy: -16.098 tors. eta vs tors. theta energy: -45.979 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -549.237164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.237164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.783009 (E_RNA) where: Base-Base interactions energy: -399.968 where: short stacking energy: -151.495 Base-Backbone interact. energy: -0.211 local terms energy: -149.603831 where: bonds (distance) C4'-P energy: -24.160 bonds (distance) P-C4' energy: -25.305 flat angles C4'-P-C4' energy: -29.554 flat angles P-C4'-P energy: -19.896 tors. eta vs tors. theta energy: -50.689 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: 10, replica: 3 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -484.082919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.082919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.642151 (E_RNA) where: Base-Base interactions energy: -370.503 where: short stacking energy: -150.448 Base-Backbone interact. energy: -0.115 local terms energy: -137.023764 where: bonds (distance) C4'-P energy: -28.971 bonds (distance) P-C4' energy: -23.828 flat angles C4'-P-C4' energy: -25.383 flat angles P-C4'-P energy: -11.574 tors. eta vs tors. theta energy: -47.267 Dist. restrs. and SS energy: 23.559 (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: 9 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -610.842970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.842970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.942334 (E_RNA) where: Base-Base interactions energy: -440.016 where: short stacking energy: -169.951 Base-Backbone interact. energy: -0.002 local terms energy: -170.924139 where: bonds (distance) C4'-P energy: -32.361 bonds (distance) P-C4' energy: -28.883 flat angles C4'-P-C4' energy: -35.231 flat angles P-C4'-P energy: -23.570 tors. eta vs tors. theta energy: -50.880 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: 8 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -592.999668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.999668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.419528 (E_RNA) where: Base-Base interactions energy: -427.922 where: short stacking energy: -165.840 Base-Backbone interact. energy: -0.004 local terms energy: -165.493062 where: bonds (distance) C4'-P energy: -26.943 bonds (distance) P-C4' energy: -28.319 flat angles C4'-P-C4' energy: -35.458 flat angles P-C4'-P energy: -23.515 tors. eta vs tors. theta energy: -51.258 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: 5 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -583.926117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.926117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.031035 (E_RNA) where: Base-Base interactions energy: -425.643 where: short stacking energy: -160.304 Base-Backbone interact. energy: -0.002 local terms energy: -158.385910 where: bonds (distance) C4'-P energy: -22.629 bonds (distance) P-C4' energy: -26.649 flat angles C4'-P-C4' energy: -29.878 flat angles P-C4'-P energy: -26.801 tors. eta vs tors. theta energy: -52.429 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -575.359394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.359394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.795721 (E_RNA) where: Base-Base interactions energy: -423.802 where: short stacking energy: -160.389 Base-Backbone interact. energy: -0.002 local terms energy: -151.991345 where: bonds (distance) C4'-P energy: -24.025 bonds (distance) P-C4' energy: -25.611 flat angles C4'-P-C4' energy: -27.589 flat angles P-C4'-P energy: -24.874 tors. eta vs tors. theta energy: -49.892 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -577.375170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.375170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.475019 (E_RNA) where: Base-Base interactions energy: -421.748 where: short stacking energy: -157.291 Base-Backbone interact. energy: -0.001 local terms energy: -155.726452 where: bonds (distance) C4'-P energy: -24.157 bonds (distance) P-C4' energy: -26.424 flat angles C4'-P-C4' energy: -31.592 flat angles P-C4'-P energy: -22.650 tors. eta vs tors. theta energy: -50.903 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -563.883918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.883918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.163364 (E_RNA) where: Base-Base interactions energy: -412.223 where: short stacking energy: -155.869 Base-Backbone interact. energy: -0.001 local terms energy: -151.940158 where: bonds (distance) C4'-P energy: -30.330 bonds (distance) P-C4' energy: -19.871 flat angles C4'-P-C4' energy: -28.141 flat angles P-C4'-P energy: -25.519 tors. eta vs tors. theta energy: -48.080 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: 295 Temperature: 1.200000 Total energy: -550.695249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.695249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.921619 (E_RNA) where: Base-Base interactions energy: -400.720 where: short stacking energy: -154.146 Base-Backbone interact. energy: -0.042 local terms energy: -150.159570 where: bonds (distance) C4'-P energy: -23.843 bonds (distance) P-C4' energy: -28.159 flat angles C4'-P-C4' energy: -24.309 flat angles P-C4'-P energy: -24.640 tors. eta vs tors. theta energy: -49.208 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -542.730712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.730712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.850390 (E_RNA) where: Base-Base interactions energy: -398.675 where: short stacking energy: -150.304 Base-Backbone interact. energy: -0.729 local terms energy: -143.446152 where: bonds (distance) C4'-P energy: -19.262 bonds (distance) P-C4' energy: -29.024 flat angles C4'-P-C4' energy: -28.167 flat angles P-C4'-P energy: -20.363 tors. eta vs tors. theta energy: -46.630 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -537.909977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.909977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.398295 (E_RNA) where: Base-Base interactions energy: -396.820 where: short stacking energy: -155.869 Base-Backbone interact. energy: -0.008 local terms energy: -141.570552 where: bonds (distance) C4'-P energy: -27.660 bonds (distance) P-C4' energy: -11.188 flat angles C4'-P-C4' energy: -31.487 flat angles P-C4'-P energy: -22.982 tors. eta vs tors. theta energy: -48.253 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -466.864155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.864155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.369302 (E_RNA) where: Base-Base interactions energy: -356.895 where: short stacking energy: -132.317 Base-Backbone interact. energy: -0.039 local terms energy: -135.809014 where: bonds (distance) C4'-P energy: -27.917 bonds (distance) P-C4' energy: -23.218 flat angles C4'-P-C4' energy: -24.178 flat angles P-C4'-P energy: -19.282 tors. eta vs tors. theta energy: -41.214 Dist. restrs. and SS energy: 23.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.374 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -599.703973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.703973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.914717 (E_RNA) where: Base-Base interactions energy: -432.364 where: short stacking energy: -163.577 Base-Backbone interact. energy: -0.239 local terms energy: -167.311724 where: bonds (distance) C4'-P energy: -25.234 bonds (distance) P-C4' energy: -30.313 flat angles C4'-P-C4' energy: -35.101 flat angles P-C4'-P energy: -25.421 tors. eta vs tors. theta energy: -51.243 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: 9 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -598.486564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.486564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.784992 (E_RNA) where: Base-Base interactions energy: -432.852 where: short stacking energy: -168.403 Base-Backbone interact. energy: -0.000 local terms energy: -165.932835 where: bonds (distance) C4'-P energy: -28.850 bonds (distance) P-C4' energy: -28.363 flat angles C4'-P-C4' energy: -30.235 flat angles P-C4'-P energy: -25.846 tors. eta vs tors. theta energy: -52.639 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: 5 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -580.924825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.924825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.519184 (E_RNA) where: Base-Base interactions energy: -425.910 where: short stacking energy: -166.262 Base-Backbone interact. energy: -0.010 local terms energy: -155.598793 where: bonds (distance) C4'-P energy: -21.517 bonds (distance) P-C4' energy: -30.829 flat angles C4'-P-C4' energy: -30.354 flat angles P-C4'-P energy: -24.704 tors. eta vs tors. theta energy: -48.195 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -578.138345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.138345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.290889 (E_RNA) where: Base-Base interactions energy: -428.561 where: short stacking energy: -165.383 Base-Backbone interact. energy: -0.001 local terms energy: -149.728524 where: bonds (distance) C4'-P energy: -24.020 bonds (distance) P-C4' energy: -18.873 flat angles C4'-P-C4' energy: -32.340 flat angles P-C4'-P energy: -23.042 tors. eta vs tors. theta energy: -51.455 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -571.282937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.282937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.682194 (E_RNA) where: Base-Base interactions energy: -415.912 where: short stacking energy: -162.298 Base-Backbone interact. energy: 0.325 local terms energy: -156.095444 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -26.890 flat angles C4'-P-C4' energy: -29.700 flat angles P-C4'-P energy: -24.580 tors. eta vs tors. theta energy: -49.863 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -556.516629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.516629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.860359 (E_RNA) where: Base-Base interactions energy: -412.434 where: short stacking energy: -153.506 Base-Backbone interact. energy: -0.217 local terms energy: -144.209613 where: bonds (distance) C4'-P energy: -17.035 bonds (distance) P-C4' energy: -25.986 flat angles C4'-P-C4' energy: -34.224 flat angles P-C4'-P energy: -19.692 tors. eta vs tors. theta energy: -47.273 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: 7, replica: 4 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -531.213109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.213109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.683817 (E_RNA) where: Base-Base interactions energy: -406.497 where: short stacking energy: -154.596 Base-Backbone interact. energy: -0.002 local terms energy: -125.674116 where: bonds (distance) C4'-P energy: -14.219 bonds (distance) P-C4' energy: -18.031 flat angles C4'-P-C4' energy: -30.227 flat angles P-C4'-P energy: -16.626 tors. eta vs tors. theta energy: -46.572 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.489 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -528.984566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.984566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.571346 (E_RNA) where: Base-Base interactions energy: -389.939 where: short stacking energy: -145.566 Base-Backbone interact. energy: -0.240 local terms energy: -139.391476 where: bonds (distance) C4'-P energy: -20.058 bonds (distance) P-C4' energy: -24.096 flat angles C4'-P-C4' energy: -28.850 flat angles P-C4'-P energy: -19.792 tors. eta vs tors. theta energy: -46.596 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -559.620727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.620727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.977741 (E_RNA) where: Base-Base interactions energy: -402.253 where: short stacking energy: -152.057 Base-Backbone interact. energy: -0.001 local terms energy: -157.723759 where: bonds (distance) C4'-P energy: -25.803 bonds (distance) P-C4' energy: -30.273 flat angles C4'-P-C4' energy: -31.624 flat angles P-C4'-P energy: -21.216 tors. eta vs tors. theta energy: -48.807 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: 3 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -461.813632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.813632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.071186 (E_RNA) where: Base-Base interactions energy: -342.609 where: short stacking energy: -126.809 Base-Backbone interact. energy: -0.001 local terms energy: -143.574369 where: bonds (distance) C4'-P energy: -26.556 bonds (distance) P-C4' energy: -20.568 flat angles C4'-P-C4' energy: -33.049 flat angles P-C4'-P energy: -20.891 tors. eta vs tors. theta energy: -42.510 Dist. restrs. and SS energy: 24.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -600.062491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.062491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.388405 (E_RNA) where: Base-Base interactions energy: -429.762 where: short stacking energy: -166.169 Base-Backbone interact. energy: -0.008 local terms energy: -170.618176 where: bonds (distance) C4'-P energy: -30.105 bonds (distance) P-C4' energy: -34.030 flat angles C4'-P-C4' energy: -33.497 flat angles P-C4'-P energy: -21.883 tors. eta vs tors. theta energy: -51.104 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -594.382810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.382810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.689230 (E_RNA) where: Base-Base interactions energy: -424.468 where: short stacking energy: -163.417 Base-Backbone interact. energy: 0.497 local terms energy: -170.717806 where: bonds (distance) C4'-P energy: -31.593 bonds (distance) P-C4' energy: -30.602 flat angles C4'-P-C4' energy: -30.425 flat angles P-C4'-P energy: -27.367 tors. eta vs tors. theta energy: -50.731 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: 9 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -599.446691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.446691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.671197 (E_RNA) where: Base-Base interactions energy: -432.356 where: short stacking energy: -166.028 Base-Backbone interact. energy: -0.001 local terms energy: -167.313921 where: bonds (distance) C4'-P energy: -27.104 bonds (distance) P-C4' energy: -33.990 flat angles C4'-P-C4' energy: -33.380 flat angles P-C4'-P energy: -22.630 tors. eta vs tors. theta energy: -50.209 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: 1 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -589.088720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.088720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.406889 (E_RNA) where: Base-Base interactions energy: -427.952 where: short stacking energy: -162.239 Base-Backbone interact. energy: -0.000 local terms energy: -161.455033 where: bonds (distance) C4'-P energy: -23.808 bonds (distance) P-C4' energy: -28.893 flat angles C4'-P-C4' energy: -33.106 flat angles P-C4'-P energy: -26.981 tors. eta vs tors. theta energy: -48.668 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -570.982195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.982195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.336065 (E_RNA) where: Base-Base interactions energy: -418.477 where: short stacking energy: -164.032 Base-Backbone interact. energy: -0.126 local terms energy: -152.733612 where: bonds (distance) C4'-P energy: -26.945 bonds (distance) P-C4' energy: -19.542 flat angles C4'-P-C4' energy: -34.954 flat angles P-C4'-P energy: -21.313 tors. eta vs tors. theta energy: -49.979 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -548.327148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.327148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.395512 (E_RNA) where: Base-Base interactions energy: -414.138 where: short stacking energy: -160.523 Base-Backbone interact. energy: 0.412 local terms energy: -137.790795 where: bonds (distance) C4'-P energy: -21.202 bonds (distance) P-C4' energy: -26.189 flat angles C4'-P-C4' energy: -26.804 flat angles P-C4'-P energy: -18.262 tors. eta vs tors. theta energy: -45.333 Dist. restrs. and SS energy: 1.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.121 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -554.396089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.396089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.853459 (E_RNA) where: Base-Base interactions energy: -404.701 where: short stacking energy: -156.475 Base-Backbone interact. energy: -0.002 local terms energy: -150.157241 where: bonds (distance) C4'-P energy: -21.905 bonds (distance) P-C4' energy: -23.105 flat angles C4'-P-C4' energy: -29.666 flat angles P-C4'-P energy: -27.017 tors. eta vs tors. theta energy: -48.464 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -548.598862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.598862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.274981 (E_RNA) where: Base-Base interactions energy: -399.076 where: short stacking energy: -156.863 Base-Backbone interact. energy: -0.002 local terms energy: -150.196778 where: bonds (distance) C4'-P energy: -25.283 bonds (distance) P-C4' energy: -26.717 flat angles C4'-P-C4' energy: -26.691 flat angles P-C4'-P energy: -22.278 tors. eta vs tors. theta energy: -49.227 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: 10 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -528.693219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.693219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.910621 (E_RNA) where: Base-Base interactions energy: -399.138 where: short stacking energy: -151.103 Base-Backbone interact. energy: -0.003 local terms energy: -129.770077 where: bonds (distance) C4'-P energy: -20.134 bonds (distance) P-C4' energy: -18.365 flat angles C4'-P-C4' energy: -27.037 flat angles P-C4'-P energy: -19.935 tors. eta vs tors. theta energy: -44.299 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: 10, replica: 3 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -472.185233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.185233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.457286 (E_RNA) where: Base-Base interactions energy: -358.193 where: short stacking energy: -142.727 Base-Backbone interact. energy: -0.006 local terms energy: -139.258787 where: bonds (distance) C4'-P energy: -23.811 bonds (distance) P-C4' energy: -23.915 flat angles C4'-P-C4' energy: -29.707 flat angles P-C4'-P energy: -16.342 tors. eta vs tors. theta energy: -45.483 Dist. restrs. and SS energy: 25.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -593.258534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.258534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.546602 (E_RNA) where: Base-Base interactions energy: -431.752 where: short stacking energy: -163.937 Base-Backbone interact. energy: -0.061 local terms energy: -161.733924 where: bonds (distance) C4'-P energy: -28.809 bonds (distance) P-C4' energy: -28.254 flat angles C4'-P-C4' energy: -30.375 flat angles P-C4'-P energy: -26.833 tors. eta vs tors. theta energy: -47.462 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -600.335167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.335167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.474539 (E_RNA) where: Base-Base interactions energy: -441.147 where: short stacking energy: -168.839 Base-Backbone interact. energy: -0.002 local terms energy: -159.325290 where: bonds (distance) C4'-P energy: -22.305 bonds (distance) P-C4' energy: -28.063 flat angles C4'-P-C4' energy: -32.671 flat angles P-C4'-P energy: -26.878 tors. eta vs tors. theta energy: -49.408 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: 9 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -583.437981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.437981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.752830 (E_RNA) where: Base-Base interactions energy: -417.316 where: short stacking energy: -162.346 Base-Backbone interact. energy: -0.001 local terms energy: -166.436096 where: bonds (distance) C4'-P energy: -30.014 bonds (distance) P-C4' energy: -28.627 flat angles C4'-P-C4' energy: -33.847 flat angles P-C4'-P energy: -23.513 tors. eta vs tors. theta energy: -50.435 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -574.865850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.865850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.317344 (E_RNA) where: Base-Base interactions energy: -403.312 where: short stacking energy: -154.923 Base-Backbone interact. energy: -0.002 local terms energy: -172.003362 where: bonds (distance) C4'-P energy: -30.396 bonds (distance) P-C4' energy: -35.399 flat angles C4'-P-C4' energy: -30.027 flat angles P-C4'-P energy: -25.826 tors. eta vs tors. theta energy: -50.357 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -573.028191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.028191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.136293 (E_RNA) where: Base-Base interactions energy: -430.370 where: short stacking energy: -163.089 Base-Backbone interact. energy: -0.002 local terms energy: -143.518191 where: bonds (distance) C4'-P energy: -25.655 bonds (distance) P-C4' energy: -18.593 flat angles C4'-P-C4' energy: -28.073 flat angles P-C4'-P energy: -22.759 tors. eta vs tors. theta energy: -48.439 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.755 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -563.821037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.821037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.946569 (E_RNA) where: Base-Base interactions energy: -413.988 where: short stacking energy: -153.614 Base-Backbone interact. energy: -0.002 local terms energy: -149.957318 where: bonds (distance) C4'-P energy: -21.224 bonds (distance) P-C4' energy: -28.944 flat angles C4'-P-C4' energy: -28.541 flat angles P-C4'-P energy: -22.004 tors. eta vs tors. theta energy: -49.245 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -561.205419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.205419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.621235 (E_RNA) where: Base-Base interactions energy: -407.125 where: short stacking energy: -157.102 Base-Backbone interact. energy: -0.003 local terms energy: -154.493438 where: bonds (distance) C4'-P energy: -20.697 bonds (distance) P-C4' energy: -24.456 flat angles C4'-P-C4' energy: -33.108 flat angles P-C4'-P energy: -25.770 tors. eta vs tors. theta energy: -50.462 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -554.776720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.776720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.436377 (E_RNA) where: Base-Base interactions energy: -403.051 where: short stacking energy: -145.887 Base-Backbone interact. energy: -0.002 local terms energy: -152.383921 where: bonds (distance) C4'-P energy: -25.352 bonds (distance) P-C4' energy: -29.965 flat angles C4'-P-C4' energy: -26.497 flat angles P-C4'-P energy: -22.033 tors. eta vs tors. theta energy: -48.537 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -490.811278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.811278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.622180 (E_RNA) where: Base-Base interactions energy: -362.046 where: short stacking energy: -142.526 Base-Backbone interact. energy: -0.004 local terms energy: -148.572092 where: bonds (distance) C4'-P energy: -26.076 bonds (distance) P-C4' energy: -26.756 flat angles C4'-P-C4' energy: -27.572 flat angles P-C4'-P energy: -20.497 tors. eta vs tors. theta energy: -47.672 Dist. restrs. and SS energy: 19.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -537.936365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.936365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.227624 (E_RNA) where: Base-Base interactions energy: -402.442 where: short stacking energy: -151.420 Base-Backbone interact. energy: -0.005 local terms energy: -135.780843 where: bonds (distance) C4'-P energy: -16.443 bonds (distance) P-C4' energy: -24.168 flat angles C4'-P-C4' energy: -27.011 flat angles P-C4'-P energy: -20.969 tors. eta vs tors. theta energy: -47.190 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -591.504953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.504953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.602123 (E_RNA) where: Base-Base interactions energy: -425.641 where: short stacking energy: -165.413 Base-Backbone interact. energy: -0.168 local terms energy: -165.793233 where: bonds (distance) C4'-P energy: -30.114 bonds (distance) P-C4' energy: -27.486 flat angles C4'-P-C4' energy: -31.760 flat angles P-C4'-P energy: -27.867 tors. eta vs tors. theta energy: -48.566 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: 9 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -599.195262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.195262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.381057 (E_RNA) where: Base-Base interactions energy: -432.218 where: short stacking energy: -166.303 Base-Backbone interact. energy: -0.000 local terms energy: -167.163272 where: bonds (distance) C4'-P energy: -27.325 bonds (distance) P-C4' energy: -31.003 flat angles C4'-P-C4' energy: -33.212 flat angles P-C4'-P energy: -23.989 tors. eta vs tors. theta energy: -51.634 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: 8 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -587.494843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.494843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.758021 (E_RNA) where: Base-Base interactions energy: -424.083 where: short stacking energy: -162.711 Base-Backbone interact. energy: 0.750 local terms energy: -164.425315 where: bonds (distance) C4'-P energy: -29.839 bonds (distance) P-C4' energy: -30.265 flat angles C4'-P-C4' energy: -30.504 flat angles P-C4'-P energy: -22.920 tors. eta vs tors. theta energy: -50.896 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -582.834664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.834664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.520058 (E_RNA) where: Base-Base interactions energy: -418.990 where: short stacking energy: -162.234 Base-Backbone interact. energy: -0.002 local terms energy: -164.527917 where: bonds (distance) C4'-P energy: -28.338 bonds (distance) P-C4' energy: -32.836 flat angles C4'-P-C4' energy: -28.651 flat angles P-C4'-P energy: -23.339 tors. eta vs tors. theta energy: -51.363 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -577.142171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.142171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.124372 (E_RNA) where: Base-Base interactions energy: -425.351 where: short stacking energy: -165.637 Base-Backbone interact. energy: -0.003 local terms energy: -152.769730 where: bonds (distance) C4'-P energy: -19.698 bonds (distance) P-C4' energy: -27.796 flat angles C4'-P-C4' energy: -29.733 flat angles P-C4'-P energy: -25.436 tors. eta vs tors. theta energy: -50.107 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -574.753111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.753111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.911701 (E_RNA) where: Base-Base interactions energy: -419.263 where: short stacking energy: -155.225 Base-Backbone interact. energy: -0.051 local terms energy: -155.598113 where: bonds (distance) C4'-P energy: -22.551 bonds (distance) P-C4' energy: -27.635 flat angles C4'-P-C4' energy: -34.589 flat angles P-C4'-P energy: -19.050 tors. eta vs tors. theta energy: -51.772 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -561.304488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.304488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.784296 (E_RNA) where: Base-Base interactions energy: -405.926 where: short stacking energy: -157.757 Base-Backbone interact. energy: -0.007 local terms energy: -155.851185 where: bonds (distance) C4'-P energy: -27.888 bonds (distance) P-C4' energy: -28.139 flat angles C4'-P-C4' energy: -28.061 flat angles P-C4'-P energy: -22.901 tors. eta vs tors. theta energy: -48.862 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -550.474010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.474010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.947474 (E_RNA) where: Base-Base interactions energy: -406.743 where: short stacking energy: -151.369 Base-Backbone interact. energy: -0.001 local terms energy: -144.203599 where: bonds (distance) C4'-P energy: -20.875 bonds (distance) P-C4' energy: -24.342 flat angles C4'-P-C4' energy: -31.910 flat angles P-C4'-P energy: -18.508 tors. eta vs tors. theta energy: -48.569 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: 9, replica: 3 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -484.259119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.259119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.376639 (E_RNA) where: Base-Base interactions energy: -370.585 where: short stacking energy: -139.255 Base-Backbone interact. energy: -0.001 local terms energy: -141.790700 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -23.176 flat angles C4'-P-C4' energy: -28.559 flat angles P-C4'-P energy: -18.901 tors. eta vs tors. theta energy: -44.858 Dist. restrs. and SS energy: 28.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -526.151473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.151473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.825818 (E_RNA) where: Base-Base interactions energy: -383.995 where: short stacking energy: -147.822 Base-Backbone interact. energy: -0.010 local terms energy: -142.821071 where: bonds (distance) C4'-P energy: -26.507 bonds (distance) P-C4' energy: -24.966 flat angles C4'-P-C4' energy: -31.844 flat angles P-C4'-P energy: -10.686 tors. eta vs tors. theta energy: -48.819 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -594.725867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.725867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.772345 (E_RNA) where: Base-Base interactions energy: -434.140 where: short stacking energy: -165.686 Base-Backbone interact. energy: -0.001 local terms energy: -160.631972 where: bonds (distance) C4'-P energy: -27.078 bonds (distance) P-C4' energy: -24.196 flat angles C4'-P-C4' energy: -33.334 flat angles P-C4'-P energy: -24.885 tors. eta vs tors. theta energy: -51.138 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -591.395889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.395889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.664553 (E_RNA) where: Base-Base interactions energy: -428.382 where: short stacking energy: -165.259 Base-Backbone interact. energy: -0.041 local terms energy: -163.240725 where: bonds (distance) C4'-P energy: -25.162 bonds (distance) P-C4' energy: -27.576 flat angles C4'-P-C4' energy: -35.501 flat angles P-C4'-P energy: -22.731 tors. eta vs tors. theta energy: -52.271 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: 8 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -587.656461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.656461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.889697 (E_RNA) where: Base-Base interactions energy: -418.020 where: short stacking energy: -159.943 Base-Backbone interact. energy: -0.002 local terms energy: -169.867248 where: bonds (distance) C4'-P energy: -24.954 bonds (distance) P-C4' energy: -32.611 flat angles C4'-P-C4' energy: -33.095 flat angles P-C4'-P energy: -27.394 tors. eta vs tors. theta energy: -51.812 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -576.609686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.609686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.003821 (E_RNA) where: Base-Base interactions energy: -418.562 where: short stacking energy: -157.672 Base-Backbone interact. energy: -0.002 local terms energy: -158.449014 where: bonds (distance) C4'-P energy: -27.827 bonds (distance) P-C4' energy: -29.004 flat angles C4'-P-C4' energy: -30.413 flat angles P-C4'-P energy: -24.444 tors. eta vs tors. theta energy: -46.760 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -575.903663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.903663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.206616 (E_RNA) where: Base-Base interactions energy: -416.923 where: short stacking energy: -162.536 Base-Backbone interact. energy: -0.004 local terms energy: -159.557049 where: bonds (distance) C4'-P energy: -25.519 bonds (distance) P-C4' energy: -30.821 flat angles C4'-P-C4' energy: -28.253 flat angles P-C4'-P energy: -22.987 tors. eta vs tors. theta energy: -51.978 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.278 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -566.532559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.532559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.589463 (E_RNA) where: Base-Base interactions energy: -407.018 where: short stacking energy: -151.977 Base-Backbone interact. energy: -0.045 local terms energy: -159.526593 where: bonds (distance) C4'-P energy: -29.276 bonds (distance) P-C4' energy: -27.605 flat angles C4'-P-C4' energy: -28.287 flat angles P-C4'-P energy: -26.484 tors. eta vs tors. theta energy: -47.876 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: 300 Temperature: 1.200000 Total energy: -557.553024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.553024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.879071 (E_RNA) where: Base-Base interactions energy: -411.249 where: short stacking energy: -159.463 Base-Backbone interact. energy: -0.001 local terms energy: -146.629893 where: bonds (distance) C4'-P energy: -19.926 bonds (distance) P-C4' energy: -23.876 flat angles C4'-P-C4' energy: -30.780 flat angles P-C4'-P energy: -22.521 tors. eta vs tors. theta energy: -49.527 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: 6 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -540.186130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.186130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.776260 (E_RNA) where: Base-Base interactions energy: -397.771 where: short stacking energy: -145.975 Base-Backbone interact. energy: -0.012 local terms energy: -142.993357 where: bonds (distance) C4'-P energy: -22.626 bonds (distance) P-C4' energy: -22.034 flat angles C4'-P-C4' energy: -31.857 flat angles P-C4'-P energy: -16.134 tors. eta vs tors. theta energy: -50.342 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -535.814423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.814423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.974105 (E_RNA) where: Base-Base interactions energy: -403.927 where: short stacking energy: -156.429 Base-Backbone interact. energy: -0.004 local terms energy: -132.043348 where: bonds (distance) C4'-P energy: -22.521 bonds (distance) P-C4' energy: -18.519 flat angles C4'-P-C4' energy: -29.764 flat angles P-C4'-P energy: -15.295 tors. eta vs tors. theta energy: -45.944 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: 300 Temperature: 1.350000 Total energy: -461.905726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.905726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.007740 (E_RNA) where: Base-Base interactions energy: -356.167 where: short stacking energy: -139.200 Base-Backbone interact. energy: -0.149 local terms energy: -133.807059 where: bonds (distance) C4'-P energy: -21.513 bonds (distance) P-C4' energy: -24.391 flat angles C4'-P-C4' energy: -31.375 flat angles P-C4'-P energy: -14.057 tors. eta vs tors. theta energy: -42.471 Dist. restrs. and SS energy: 28.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -601.368224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.368224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.548896 (E_RNA) where: Base-Base interactions energy: -431.329 where: short stacking energy: -164.240 Base-Backbone interact. energy: -0.003 local terms energy: -170.216924 where: bonds (distance) C4'-P energy: -27.645 bonds (distance) P-C4' energy: -32.535 flat angles C4'-P-C4' energy: -33.675 flat angles P-C4'-P energy: -26.513 tors. eta vs tors. theta energy: -49.850 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: 301 Temperature: 0.950000 Total energy: -594.226178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.226178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.534710 (E_RNA) where: Base-Base interactions energy: -427.929 where: short stacking energy: -165.745 Base-Backbone interact. energy: -0.003 local terms energy: -166.744635 where: bonds (distance) C4'-P energy: -24.361 bonds (distance) P-C4' energy: -32.008 flat angles C4'-P-C4' energy: -32.570 flat angles P-C4'-P energy: -27.422 tors. eta vs tors. theta energy: -50.384 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -586.765737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.765737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.856681 (E_RNA) where: Base-Base interactions energy: -434.040 where: short stacking energy: -162.692 Base-Backbone interact. energy: -0.001 local terms energy: -152.815415 where: bonds (distance) C4'-P energy: -25.534 bonds (distance) P-C4' energy: -24.582 flat angles C4'-P-C4' energy: -31.684 flat angles P-C4'-P energy: -22.614 tors. eta vs tors. theta energy: -48.401 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: 2 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -573.429719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.429719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.294684 (E_RNA) where: Base-Base interactions energy: -413.352 where: short stacking energy: -158.556 Base-Backbone interact. energy: -0.006 local terms energy: -161.033131 where: bonds (distance) C4'-P energy: -28.326 bonds (distance) P-C4' energy: -27.501 flat angles C4'-P-C4' energy: -32.802 flat angles P-C4'-P energy: -22.561 tors. eta vs tors. theta energy: -49.844 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -565.323660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.323660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.651307 (E_RNA) where: Base-Base interactions energy: -421.247 where: short stacking energy: -161.621 Base-Backbone interact. energy: -0.001 local terms energy: -145.226322 where: bonds (distance) C4'-P energy: -20.223 bonds (distance) P-C4' energy: -22.720 flat angles C4'-P-C4' energy: -32.258 flat angles P-C4'-P energy: -22.709 tors. eta vs tors. theta energy: -47.316 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.823 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -560.542608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.542608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.735782 (E_RNA) where: Base-Base interactions energy: -422.669 where: short stacking energy: -162.641 Base-Backbone interact. energy: -0.001 local terms energy: -138.065668 where: bonds (distance) C4'-P energy: -24.588 bonds (distance) P-C4' energy: -17.321 flat angles C4'-P-C4' energy: -23.847 flat angles P-C4'-P energy: -23.799 tors. eta vs tors. theta energy: -48.511 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -570.358406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.358406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.804527 (E_RNA) where: Base-Base interactions energy: -422.689 where: short stacking energy: -160.345 Base-Backbone interact. energy: -0.574 local terms energy: -147.541561 where: bonds (distance) C4'-P energy: -22.806 bonds (distance) P-C4' energy: -28.877 flat angles C4'-P-C4' energy: -33.202 flat angles P-C4'-P energy: -16.798 tors. eta vs tors. theta energy: -45.857 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: 10 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -540.447785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.447785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.995589 (E_RNA) where: Base-Base interactions energy: -403.469 where: short stacking energy: -157.343 Base-Backbone interact. energy: -0.001 local terms energy: -139.889111 where: bonds (distance) C4'-P energy: -19.283 bonds (distance) P-C4' energy: -31.596 flat angles C4'-P-C4' energy: -23.860 flat angles P-C4'-P energy: -16.284 tors. eta vs tors. theta energy: -48.867 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.363 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -535.065036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.065036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.947656 (E_RNA) where: Base-Base interactions energy: -395.404 where: short stacking energy: -154.100 Base-Backbone interact. energy: 2.878 local terms energy: -143.421591 where: bonds (distance) C4'-P energy: -23.958 bonds (distance) P-C4' energy: -22.700 flat angles C4'-P-C4' energy: -31.150 flat angles P-C4'-P energy: -19.792 tors. eta vs tors. theta energy: -45.821 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -471.720825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.720825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.704668 (E_RNA) where: Base-Base interactions energy: -359.106 where: short stacking energy: -135.269 Base-Backbone interact. energy: -0.413 local terms energy: -140.186118 where: bonds (distance) C4'-P energy: -13.885 bonds (distance) P-C4' energy: -28.698 flat angles C4'-P-C4' energy: -25.782 flat angles P-C4'-P energy: -23.151 tors. eta vs tors. theta energy: -48.670 Dist. restrs. and SS energy: 27.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -595.320198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.320198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.530546 (E_RNA) where: Base-Base interactions energy: -430.090 where: short stacking energy: -165.719 Base-Backbone interact. energy: -0.002 local terms energy: -165.437907 where: bonds (distance) C4'-P energy: -31.512 bonds (distance) P-C4' energy: -26.520 flat angles C4'-P-C4' energy: -32.960 flat angles P-C4'-P energy: -23.523 tors. eta vs tors. theta energy: -50.922 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: 8 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -587.222518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.222518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.953763 (E_RNA) where: Base-Base interactions energy: -424.362 where: short stacking energy: -161.789 Base-Backbone interact. energy: -0.003 local terms energy: -163.668063 where: bonds (distance) C4'-P energy: -23.863 bonds (distance) P-C4' energy: -34.147 flat angles C4'-P-C4' energy: -32.108 flat angles P-C4'-P energy: -26.148 tors. eta vs tors. theta energy: -47.401 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -584.260821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.260821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.426061 (E_RNA) where: Base-Base interactions energy: -423.549 where: short stacking energy: -162.571 Base-Backbone interact. energy: -0.003 local terms energy: -160.873526 where: bonds (distance) C4'-P energy: -24.811 bonds (distance) P-C4' energy: -28.891 flat angles C4'-P-C4' energy: -30.986 flat angles P-C4'-P energy: -24.709 tors. eta vs tors. theta energy: -51.476 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: 2 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -581.282478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.282478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.595406 (E_RNA) where: Base-Base interactions energy: -422.784 where: short stacking energy: -163.701 Base-Backbone interact. energy: -0.290 local terms energy: -158.686205 where: bonds (distance) C4'-P energy: -25.731 bonds (distance) P-C4' energy: -29.877 flat angles C4'-P-C4' energy: -28.672 flat angles P-C4'-P energy: -25.140 tors. eta vs tors. theta energy: -49.265 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -571.887198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.887198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.189206 (E_RNA) where: Base-Base interactions energy: -417.497 where: short stacking energy: -161.953 Base-Backbone interact. energy: -0.000 local terms energy: -154.692335 where: bonds (distance) C4'-P energy: -21.162 bonds (distance) P-C4' energy: -28.225 flat angles C4'-P-C4' energy: -29.552 flat angles P-C4'-P energy: -25.577 tors. eta vs tors. theta energy: -50.177 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: 302 Temperature: 1.150000 Total energy: -567.322837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.322837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.475543 (E_RNA) where: Base-Base interactions energy: -422.046 where: short stacking energy: -158.642 Base-Backbone interact. energy: -0.008 local terms energy: -146.218174 where: bonds (distance) C4'-P energy: -23.917 bonds (distance) P-C4' energy: -22.718 flat angles C4'-P-C4' energy: -30.727 flat angles P-C4'-P energy: -21.465 tors. eta vs tors. theta energy: -47.390 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.797 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -564.140296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.140296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.497619 (E_RNA) where: Base-Base interactions energy: -403.484 where: short stacking energy: -154.844 Base-Backbone interact. energy: -0.002 local terms energy: -161.011619 where: bonds (distance) C4'-P energy: -31.944 bonds (distance) P-C4' energy: -27.050 flat angles C4'-P-C4' energy: -29.828 flat angles P-C4'-P energy: -22.688 tors. eta vs tors. theta energy: -49.501 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: 1 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -552.585288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.585288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.269885 (E_RNA) where: Base-Base interactions energy: -397.430 where: short stacking energy: -157.867 Base-Backbone interact. energy: -0.008 local terms energy: -155.832404 where: bonds (distance) C4'-P energy: -29.224 bonds (distance) P-C4' energy: -23.943 flat angles C4'-P-C4' energy: -31.765 flat angles P-C4'-P energy: -22.414 tors. eta vs tors. theta energy: -48.488 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -483.263287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.263287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.344247 (E_RNA) where: Base-Base interactions energy: -373.877 where: short stacking energy: -143.728 Base-Backbone interact. energy: -0.442 local terms energy: -134.025218 where: bonds (distance) C4'-P energy: -16.749 bonds (distance) P-C4' energy: -21.341 flat angles C4'-P-C4' energy: -28.495 flat angles P-C4'-P energy: -19.104 tors. eta vs tors. theta energy: -48.337 Dist. restrs. and SS energy: 25.081 (S_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: 302 Temperature: 1.350000 Total energy: -522.015291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.015291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.890683 (E_RNA) where: Base-Base interactions energy: -387.722 where: short stacking energy: -148.963 Base-Backbone interact. energy: -0.599 local terms energy: -134.570533 where: bonds (distance) C4'-P energy: -17.908 bonds (distance) P-C4' energy: -14.504 flat angles C4'-P-C4' energy: -32.135 flat angles P-C4'-P energy: -25.731 tors. eta vs tors. theta energy: -44.292 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: 1, replica: 9 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -602.965657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.965657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.205115 (E_RNA) where: Base-Base interactions energy: -436.288 where: short stacking energy: -168.119 Base-Backbone interact. energy: -0.000 local terms energy: -166.916834 where: bonds (distance) C4'-P energy: -29.695 bonds (distance) P-C4' energy: -32.347 flat angles C4'-P-C4' energy: -30.528 flat angles P-C4'-P energy: -25.971 tors. eta vs tors. theta energy: -48.377 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -598.647402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.647402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.816469 (E_RNA) where: Base-Base interactions energy: -430.914 where: short stacking energy: -163.773 Base-Backbone interact. energy: -0.124 local terms energy: -167.786123 where: bonds (distance) C4'-P energy: -30.784 bonds (distance) P-C4' energy: -28.237 flat angles C4'-P-C4' energy: -35.498 flat angles P-C4'-P energy: -23.526 tors. eta vs tors. theta energy: -49.740 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -575.076821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.076821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.780304 (E_RNA) where: Base-Base interactions energy: -417.717 where: short stacking energy: -158.854 Base-Backbone interact. energy: -0.015 local terms energy: -158.048559 where: bonds (distance) C4'-P energy: -28.661 bonds (distance) P-C4' energy: -27.724 flat angles C4'-P-C4' energy: -32.531 flat angles P-C4'-P energy: -19.154 tors. eta vs tors. theta energy: -49.979 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: 4, replica: 2 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -573.895089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.895089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.429232 (E_RNA) where: Base-Base interactions energy: -421.088 where: short stacking energy: -161.151 Base-Backbone interact. energy: -0.001 local terms energy: -153.402529 where: bonds (distance) C4'-P energy: -24.889 bonds (distance) P-C4' energy: -29.383 flat angles C4'-P-C4' energy: -31.201 flat angles P-C4'-P energy: -20.268 tors. eta vs tors. theta energy: -47.661 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -557.249531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.249531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.379406 (E_RNA) where: Base-Base interactions energy: -409.859 where: short stacking energy: -152.037 Base-Backbone interact. energy: -0.001 local terms energy: -147.519825 where: bonds (distance) C4'-P energy: -26.984 bonds (distance) P-C4' energy: -20.929 flat angles C4'-P-C4' energy: -30.203 flat angles P-C4'-P energy: -20.554 tors. eta vs tors. theta energy: -48.849 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: 303 Temperature: 1.150000 Total energy: -564.872273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.872273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.002737 (E_RNA) where: Base-Base interactions energy: -416.484 where: short stacking energy: -156.346 Base-Backbone interact. energy: -0.001 local terms energy: -148.517497 where: bonds (distance) C4'-P energy: -24.431 bonds (distance) P-C4' energy: -24.451 flat angles C4'-P-C4' energy: -29.092 flat angles P-C4'-P energy: -21.991 tors. eta vs tors. theta energy: -48.553 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -552.035054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.035054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.555890 (E_RNA) where: Base-Base interactions energy: -407.584 where: short stacking energy: -157.581 Base-Backbone interact. energy: -0.002 local terms energy: -144.969662 where: bonds (distance) C4'-P energy: -27.367 bonds (distance) P-C4' energy: -22.381 flat angles C4'-P-C4' energy: -33.256 flat angles P-C4'-P energy: -13.015 tors. eta vs tors. theta energy: -48.951 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -569.901516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.901516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.402233 (E_RNA) where: Base-Base interactions energy: -411.709 where: short stacking energy: -155.806 Base-Backbone interact. energy: -0.002 local terms energy: -158.692050 where: bonds (distance) C4'-P energy: -29.386 bonds (distance) P-C4' energy: -28.289 flat angles C4'-P-C4' energy: -30.686 flat angles P-C4'-P energy: -20.080 tors. eta vs tors. theta energy: -50.252 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: 9, replica: 3 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -475.827403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.827403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.918416 (E_RNA) where: Base-Base interactions energy: -357.023 where: short stacking energy: -137.412 Base-Backbone interact. energy: -0.007 local terms energy: -144.386862 where: bonds (distance) C4'-P energy: -20.204 bonds (distance) P-C4' energy: -32.921 flat angles C4'-P-C4' energy: -25.922 flat angles P-C4'-P energy: -21.662 tors. eta vs tors. theta energy: -43.679 Dist. restrs. and SS energy: 25.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.498 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -526.521636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.521636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.824523 (E_RNA) where: Base-Base interactions energy: -396.694 where: short stacking energy: -148.855 Base-Backbone interact. energy: -0.141 local terms energy: -130.989213 where: bonds (distance) C4'-P energy: -21.295 bonds (distance) P-C4' energy: -21.012 flat angles C4'-P-C4' energy: -25.912 flat angles P-C4'-P energy: -16.454 tors. eta vs tors. theta energy: -46.317 Dist. restrs. and SS energy: 1.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -596.568354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.568354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.011872 (E_RNA) where: Base-Base interactions energy: -430.867 where: short stacking energy: -167.903 Base-Backbone interact. energy: -0.042 local terms energy: -166.103105 where: bonds (distance) C4'-P energy: -30.140 bonds (distance) P-C4' energy: -25.532 flat angles C4'-P-C4' energy: -34.019 flat angles P-C4'-P energy: -24.695 tors. eta vs tors. theta energy: -51.717 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -593.228758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.228758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.313111 (E_RNA) where: Base-Base interactions energy: -431.003 where: short stacking energy: -165.645 Base-Backbone interact. energy: -0.001 local terms energy: -162.309101 where: bonds (distance) C4'-P energy: -32.011 bonds (distance) P-C4' energy: -23.623 flat angles C4'-P-C4' energy: -32.554 flat angles P-C4'-P energy: -24.397 tors. eta vs tors. theta energy: -49.725 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -576.091386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.091386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.237825 (E_RNA) where: Base-Base interactions energy: -420.705 where: short stacking energy: -162.654 Base-Backbone interact. energy: -0.054 local terms energy: -155.478771 where: bonds (distance) C4'-P energy: -25.552 bonds (distance) P-C4' energy: -26.506 flat angles C4'-P-C4' energy: -30.314 flat angles P-C4'-P energy: -22.103 tors. eta vs tors. theta energy: -51.004 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: 5 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -572.418615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.418615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.599636 (E_RNA) where: Base-Base interactions energy: -413.436 where: short stacking energy: -161.724 Base-Backbone interact. energy: -0.013 local terms energy: -159.149913 where: bonds (distance) C4'-P energy: -29.385 bonds (distance) P-C4' energy: -32.465 flat angles C4'-P-C4' energy: -29.100 flat angles P-C4'-P energy: -20.535 tors. eta vs tors. theta energy: -47.665 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: 10 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -564.533757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.533757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.760936 (E_RNA) where: Base-Base interactions energy: -416.365 where: short stacking energy: -155.926 Base-Backbone interact. energy: -0.010 local terms energy: -148.385906 where: bonds (distance) C4'-P energy: -22.936 bonds (distance) P-C4' energy: -26.001 flat angles C4'-P-C4' energy: -31.602 flat angles P-C4'-P energy: -22.113 tors. eta vs tors. theta energy: -45.735 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: 7 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -565.368778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.368778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.542255 (E_RNA) where: Base-Base interactions energy: -417.408 where: short stacking energy: -159.317 Base-Backbone interact. energy: -0.002 local terms energy: -148.132515 where: bonds (distance) C4'-P energy: -28.893 bonds (distance) P-C4' energy: -22.637 flat angles C4'-P-C4' energy: -31.801 flat angles P-C4'-P energy: -15.968 tors. eta vs tors. theta energy: -48.834 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: 4 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -543.627470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.627470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.301587 (E_RNA) where: Base-Base interactions energy: -392.174 where: short stacking energy: -155.597 Base-Backbone interact. energy: -0.001 local terms energy: -152.172000 where: bonds (distance) C4'-P energy: -26.901 bonds (distance) P-C4' energy: -23.406 flat angles C4'-P-C4' energy: -31.759 flat angles P-C4'-P energy: -22.481 tors. eta vs tors. theta energy: -47.625 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -550.066932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.066932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.375112 (E_RNA) where: Base-Base interactions energy: -406.643 where: short stacking energy: -151.749 Base-Backbone interact. energy: -0.003 local terms energy: -143.729255 where: bonds (distance) C4'-P energy: -23.967 bonds (distance) P-C4' energy: -24.566 flat angles C4'-P-C4' energy: -26.617 flat angles P-C4'-P energy: -21.703 tors. eta vs tors. theta energy: -46.876 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: 9, replica: 6 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -521.168723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.168723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.421389 (E_RNA) where: Base-Base interactions energy: -385.053 where: short stacking energy: -147.696 Base-Backbone interact. energy: -0.015 local terms energy: -137.353073 where: bonds (distance) C4'-P energy: -24.707 bonds (distance) P-C4' energy: -27.876 flat angles C4'-P-C4' energy: -21.570 flat angles P-C4'-P energy: -16.430 tors. eta vs tors. theta energy: -46.770 Dist. restrs. and SS energy: 1.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -460.060626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.060626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.052934 (E_RNA) where: Base-Base interactions energy: -339.813 where: short stacking energy: -137.092 Base-Backbone interact. energy: -0.077 local terms energy: -148.163054 where: bonds (distance) C4'-P energy: -22.625 bonds (distance) P-C4' energy: -27.496 flat angles C4'-P-C4' energy: -31.188 flat angles P-C4'-P energy: -21.469 tors. eta vs tors. theta energy: -45.386 Dist. restrs. and SS energy: 27.992 (S_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: 305 Temperature: 0.900000 Total energy: -601.572602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.572602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.903374 (E_RNA) where: Base-Base interactions energy: -433.614 where: short stacking energy: -165.304 Base-Backbone interact. energy: -0.007 local terms energy: -168.283128 where: bonds (distance) C4'-P energy: -27.203 bonds (distance) P-C4' energy: -29.056 flat angles C4'-P-C4' energy: -35.867 flat angles P-C4'-P energy: -24.788 tors. eta vs tors. theta energy: -51.369 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: 305 Temperature: 0.950000 Total energy: -592.542155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.542155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.929031 (E_RNA) where: Base-Base interactions energy: -444.555 where: short stacking energy: -174.327 Base-Backbone interact. energy: -0.007 local terms energy: -148.367187 where: bonds (distance) C4'-P energy: -28.147 bonds (distance) P-C4' energy: -20.128 flat angles C4'-P-C4' energy: -29.816 flat angles P-C4'-P energy: -20.143 tors. eta vs tors. theta energy: -50.133 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: 9 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -583.967569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.967569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.236488 (E_RNA) where: Base-Base interactions energy: -428.588 where: short stacking energy: -166.217 Base-Backbone interact. energy: -0.002 local terms energy: -155.646716 where: bonds (distance) C4'-P energy: -27.283 bonds (distance) P-C4' energy: -25.006 flat angles C4'-P-C4' energy: -31.884 flat angles P-C4'-P energy: -23.256 tors. eta vs tors. theta energy: -48.218 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: 305 Temperature: 1.050000 Total energy: -573.490229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.490229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.764749 (E_RNA) where: Base-Base interactions energy: -407.148 where: short stacking energy: -154.755 Base-Backbone interact. energy: -0.003 local terms energy: -166.613524 where: bonds (distance) C4'-P energy: -33.231 bonds (distance) P-C4' energy: -31.524 flat angles C4'-P-C4' energy: -27.364 flat angles P-C4'-P energy: -25.102 tors. eta vs tors. theta energy: -49.392 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -577.672560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.672560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.844646 (E_RNA) where: Base-Base interactions energy: -424.994 where: short stacking energy: -165.377 Base-Backbone interact. energy: -0.000 local terms energy: -152.849841 where: bonds (distance) C4'-P energy: -20.948 bonds (distance) P-C4' energy: -28.091 flat angles C4'-P-C4' energy: -32.899 flat angles P-C4'-P energy: -21.608 tors. eta vs tors. theta energy: -49.305 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: 4 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -556.743524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.743524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.486028 (E_RNA) where: Base-Base interactions energy: -406.808 where: short stacking energy: -158.500 Base-Backbone interact. energy: -0.010 local terms energy: -151.738199 where: bonds (distance) C4'-P energy: -27.508 bonds (distance) P-C4' energy: -29.119 flat angles C4'-P-C4' energy: -28.961 flat angles P-C4'-P energy: -16.245 tors. eta vs tors. theta energy: -49.906 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.071 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -551.992139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.992139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.275214 (E_RNA) where: Base-Base interactions energy: -403.746 where: short stacking energy: -151.468 Base-Backbone interact. energy: -0.042 local terms energy: -148.487216 where: bonds (distance) C4'-P energy: -26.007 bonds (distance) P-C4' energy: -22.557 flat angles C4'-P-C4' energy: -26.699 flat angles P-C4'-P energy: -25.013 tors. eta vs tors. theta energy: -48.211 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -541.966433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.966433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.499132 (E_RNA) where: Base-Base interactions energy: -406.248 where: short stacking energy: -152.430 Base-Backbone interact. energy: -0.001 local terms energy: -136.250816 where: bonds (distance) C4'-P energy: -19.585 bonds (distance) P-C4' energy: -26.267 flat angles C4'-P-C4' energy: -27.937 flat angles P-C4'-P energy: -12.739 tors. eta vs tors. theta energy: -49.723 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -533.082905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.082905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.464280 (E_RNA) where: Base-Base interactions energy: -392.674 where: short stacking energy: -145.672 Base-Backbone interact. energy: -0.047 local terms energy: -140.743342 where: bonds (distance) C4'-P energy: -18.326 bonds (distance) P-C4' energy: -27.433 flat angles C4'-P-C4' energy: -25.562 flat angles P-C4'-P energy: -21.740 tors. eta vs tors. theta energy: -47.682 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: 3 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -456.502070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.502070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.890523 (E_RNA) where: Base-Base interactions energy: -348.799 where: short stacking energy: -135.253 Base-Backbone interact. energy: -0.122 local terms energy: -130.969117 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -17.302 flat angles C4'-P-C4' energy: -29.514 flat angles P-C4'-P energy: -17.176 tors. eta vs tors. theta energy: -43.859 Dist. restrs. and SS energy: 23.388 (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: 2 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -592.560208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.560208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.897126 (E_RNA) where: Base-Base interactions energy: -434.678 where: short stacking energy: -164.614 Base-Backbone interact. energy: -0.124 local terms energy: -158.095009 where: bonds (distance) C4'-P energy: -25.174 bonds (distance) P-C4' energy: -29.875 flat angles C4'-P-C4' energy: -32.248 flat angles P-C4'-P energy: -20.587 tors. eta vs tors. theta energy: -50.212 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: 8 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -598.483396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.483396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.611172 (E_RNA) where: Base-Base interactions energy: -428.436 where: short stacking energy: -161.386 Base-Backbone interact. energy: -0.004 local terms energy: -170.394108 where: bonds (distance) C4'-P energy: -29.854 bonds (distance) P-C4' energy: -30.661 flat angles C4'-P-C4' energy: -34.853 flat angles P-C4'-P energy: -25.415 tors. eta vs tors. theta energy: -49.612 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -589.101623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.101623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.327774 (E_RNA) where: Base-Base interactions energy: -431.636 where: short stacking energy: -167.023 Base-Backbone interact. energy: -0.022 local terms energy: -157.670366 where: bonds (distance) C4'-P energy: -26.782 bonds (distance) P-C4' energy: -27.146 flat angles C4'-P-C4' energy: -31.723 flat angles P-C4'-P energy: -22.895 tors. eta vs tors. theta energy: -49.125 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -567.599969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.599969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.691585 (E_RNA) where: Base-Base interactions energy: -417.559 where: short stacking energy: -159.675 Base-Backbone interact. energy: -0.198 local terms energy: -149.934650 where: bonds (distance) C4'-P energy: -26.827 bonds (distance) P-C4' energy: -21.072 flat angles C4'-P-C4' energy: -28.534 flat angles P-C4'-P energy: -20.636 tors. eta vs tors. theta energy: -52.867 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: 4 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -573.121789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.121789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.353234 (E_RNA) where: Base-Base interactions energy: -417.628 where: short stacking energy: -160.961 Base-Backbone interact. energy: -0.002 local terms energy: -155.723745 where: bonds (distance) C4'-P energy: -27.811 bonds (distance) P-C4' energy: -27.519 flat angles C4'-P-C4' energy: -30.068 flat angles P-C4'-P energy: -20.061 tors. eta vs tors. theta energy: -50.264 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -566.626042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.626042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.123790 (E_RNA) where: Base-Base interactions energy: -412.988 where: short stacking energy: -158.329 Base-Backbone interact. energy: -0.043 local terms energy: -154.092501 where: bonds (distance) C4'-P energy: -24.294 bonds (distance) P-C4' energy: -29.175 flat angles C4'-P-C4' energy: -28.379 flat angles P-C4'-P energy: -21.637 tors. eta vs tors. theta energy: -50.609 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -551.357231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.357231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.663056 (E_RNA) where: Base-Base interactions energy: -407.134 where: short stacking energy: -155.647 Base-Backbone interact. energy: -0.044 local terms energy: -144.485793 where: bonds (distance) C4'-P energy: -20.439 bonds (distance) P-C4' energy: -27.015 flat angles C4'-P-C4' energy: -24.474 flat angles P-C4'-P energy: -23.166 tors. eta vs tors. theta energy: -49.393 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: 306 Temperature: 1.250000 Total energy: -554.458020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.458020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.368612 (E_RNA) where: Base-Base interactions energy: -401.105 where: short stacking energy: -149.191 Base-Backbone interact. energy: -0.021 local terms energy: -154.242174 where: bonds (distance) C4'-P energy: -20.554 bonds (distance) P-C4' energy: -30.643 flat angles C4'-P-C4' energy: -28.722 flat angles P-C4'-P energy: -24.964 tors. eta vs tors. theta energy: -49.359 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -528.138220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.138220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.787843 (E_RNA) where: Base-Base interactions energy: -392.875 where: short stacking energy: -148.635 Base-Backbone interact. energy: -0.033 local terms energy: -135.879855 where: bonds (distance) C4'-P energy: -18.991 bonds (distance) P-C4' energy: -25.137 flat angles C4'-P-C4' energy: -28.748 flat angles P-C4'-P energy: -16.527 tors. eta vs tors. theta energy: -46.477 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -478.865646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.865646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.010510 (E_RNA) where: Base-Base interactions energy: -368.930 where: short stacking energy: -144.065 Base-Backbone interact. energy: -0.060 local terms energy: -134.020820 where: bonds (distance) C4'-P energy: -18.420 bonds (distance) P-C4' energy: -22.615 flat angles C4'-P-C4' energy: -34.518 flat angles P-C4'-P energy: -15.626 tors. eta vs tors. theta energy: -42.842 Dist. restrs. and SS energy: 24.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -598.943631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.943631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.077367 (E_RNA) where: Base-Base interactions energy: -434.649 where: short stacking energy: -165.324 Base-Backbone interact. energy: -0.010 local terms energy: -164.419075 where: bonds (distance) C4'-P energy: -31.488 bonds (distance) P-C4' energy: -28.243 flat angles C4'-P-C4' energy: -31.720 flat angles P-C4'-P energy: -23.630 tors. eta vs tors. theta energy: -49.338 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: 10 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -598.704333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.704333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.037684 (E_RNA) where: Base-Base interactions energy: -431.991 where: short stacking energy: -163.339 Base-Backbone interact. energy: -0.000 local terms energy: -167.046482 where: bonds (distance) C4'-P energy: -28.380 bonds (distance) P-C4' energy: -33.706 flat angles C4'-P-C4' energy: -29.387 flat angles P-C4'-P energy: -23.484 tors. eta vs tors. theta energy: -52.090 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -593.205489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.205489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.501053 (E_RNA) where: Base-Base interactions energy: -428.263 where: short stacking energy: -164.305 Base-Backbone interact. energy: -0.008 local terms energy: -165.230700 where: bonds (distance) C4'-P energy: -30.300 bonds (distance) P-C4' energy: -28.691 flat angles C4'-P-C4' energy: -31.954 flat angles P-C4'-P energy: -24.372 tors. eta vs tors. theta energy: -49.913 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -583.365934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.365934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.788303 (E_RNA) where: Base-Base interactions energy: -425.311 where: short stacking energy: -159.281 Base-Backbone interact. energy: -0.002 local terms energy: -158.475615 where: bonds (distance) C4'-P energy: -31.769 bonds (distance) P-C4' energy: -21.313 flat angles C4'-P-C4' energy: -32.781 flat angles P-C4'-P energy: -23.006 tors. eta vs tors. theta energy: -49.606 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -567.263296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.263296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.547618 (E_RNA) where: Base-Base interactions energy: -416.135 where: short stacking energy: -161.043 Base-Backbone interact. energy: 0.545 local terms energy: -151.957226 where: bonds (distance) C4'-P energy: -19.433 bonds (distance) P-C4' energy: -26.704 flat angles C4'-P-C4' energy: -31.824 flat angles P-C4'-P energy: -23.682 tors. eta vs tors. theta energy: -50.314 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: 7 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -556.639169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.639169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.995546 (E_RNA) where: Base-Base interactions energy: -404.476 where: short stacking energy: -155.026 Base-Backbone interact. energy: -0.001 local terms energy: -152.518908 where: bonds (distance) C4'-P energy: -27.500 bonds (distance) P-C4' energy: -20.385 flat angles C4'-P-C4' energy: -29.771 flat angles P-C4'-P energy: -25.401 tors. eta vs tors. theta energy: -49.462 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: 5 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -554.974214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.974214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.510021 (E_RNA) where: Base-Base interactions energy: -408.259 where: short stacking energy: -157.242 Base-Backbone interact. energy: -0.003 local terms energy: -147.248083 where: bonds (distance) C4'-P energy: -15.894 bonds (distance) P-C4' energy: -28.124 flat angles C4'-P-C4' energy: -34.232 flat angles P-C4'-P energy: -17.705 tors. eta vs tors. theta energy: -51.293 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -508.643737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.643737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.225720 (E_RNA) where: Base-Base interactions energy: -379.721 where: short stacking energy: -139.539 Base-Backbone interact. energy: -0.213 local terms energy: -129.291149 where: bonds (distance) C4'-P energy: -10.935 bonds (distance) P-C4' energy: -31.107 flat angles C4'-P-C4' energy: -26.289 flat angles P-C4'-P energy: -13.952 tors. eta vs tors. theta energy: -47.009 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -543.713615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.713615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.598220 (E_RNA) where: Base-Base interactions energy: -402.365 where: short stacking energy: -151.981 Base-Backbone interact. energy: -0.008 local terms energy: -142.224813 where: bonds (distance) C4'-P energy: -18.644 bonds (distance) P-C4' energy: -25.628 flat angles C4'-P-C4' energy: -28.465 flat angles P-C4'-P energy: -20.538 tors. eta vs tors. theta energy: -48.950 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -486.435295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.435295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.381458 (E_RNA) where: Base-Base interactions energy: -364.491 where: short stacking energy: -144.924 Base-Backbone interact. energy: -0.000 local terms energy: -147.890230 where: bonds (distance) C4'-P energy: -24.428 bonds (distance) P-C4' energy: -26.939 flat angles C4'-P-C4' energy: -29.961 flat angles P-C4'-P energy: -19.872 tors. eta vs tors. theta energy: -46.690 Dist. restrs. and SS energy: 25.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -598.543114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.543114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.593126 (E_RNA) where: Base-Base interactions energy: -440.072 where: short stacking energy: -172.867 Base-Backbone interact. energy: -0.004 local terms energy: -158.517678 where: bonds (distance) C4'-P energy: -24.798 bonds (distance) P-C4' energy: -27.895 flat angles C4'-P-C4' energy: -31.955 flat angles P-C4'-P energy: -20.686 tors. eta vs tors. theta energy: -53.183 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: 2 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -590.777926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.777926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.011903 (E_RNA) where: Base-Base interactions energy: -433.279 where: short stacking energy: -164.312 Base-Backbone interact. energy: -0.171 local terms energy: -157.790485 where: bonds (distance) C4'-P energy: -28.359 bonds (distance) P-C4' energy: -26.550 flat angles C4'-P-C4' energy: -32.706 flat angles P-C4'-P energy: -20.936 tors. eta vs tors. theta energy: -49.239 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -584.424197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.424197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.756982 (E_RNA) where: Base-Base interactions energy: -423.247 where: short stacking energy: -161.976 Base-Backbone interact. energy: -0.004 local terms energy: -161.506488 where: bonds (distance) C4'-P energy: -23.718 bonds (distance) P-C4' energy: -28.138 flat angles C4'-P-C4' energy: -32.676 flat angles P-C4'-P energy: -24.463 tors. eta vs tors. theta energy: -52.511 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -586.631620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.631620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.119949 (E_RNA) where: Base-Base interactions energy: -428.293 where: short stacking energy: -161.083 Base-Backbone interact. energy: -0.008 local terms energy: -158.836433 where: bonds (distance) C4'-P energy: -23.541 bonds (distance) P-C4' energy: -23.315 flat angles C4'-P-C4' energy: -34.417 flat angles P-C4'-P energy: -25.364 tors. eta vs tors. theta energy: -52.198 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -569.396426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.396426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.798675 (E_RNA) where: Base-Base interactions energy: -418.242 where: short stacking energy: -161.226 Base-Backbone interact. energy: -0.123 local terms energy: -151.433955 where: bonds (distance) C4'-P energy: -26.168 bonds (distance) P-C4' energy: -25.272 flat angles C4'-P-C4' energy: -30.125 flat angles P-C4'-P energy: -20.066 tors. eta vs tors. theta energy: -49.803 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -557.932577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.932577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.496354 (E_RNA) where: Base-Base interactions energy: -412.503 where: short stacking energy: -155.860 Base-Backbone interact. energy: -0.001 local terms energy: -145.992029 where: bonds (distance) C4'-P energy: -17.288 bonds (distance) P-C4' energy: -27.347 flat angles C4'-P-C4' energy: -29.845 flat angles P-C4'-P energy: -24.656 tors. eta vs tors. theta energy: -46.855 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -558.331193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.331193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.489980 (E_RNA) where: Base-Base interactions energy: -403.829 where: short stacking energy: -158.401 Base-Backbone interact. energy: -0.041 local terms energy: -154.619962 where: bonds (distance) C4'-P energy: -21.420 bonds (distance) P-C4' energy: -28.612 flat angles C4'-P-C4' energy: -30.711 flat angles P-C4'-P energy: -24.679 tors. eta vs tors. theta energy: -49.198 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -526.120849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.120849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.561004 (E_RNA) where: Base-Base interactions energy: -396.478 where: short stacking energy: -149.581 Base-Backbone interact. energy: -0.016 local terms energy: -130.066713 where: bonds (distance) C4'-P energy: -17.883 bonds (distance) P-C4' energy: -24.719 flat angles C4'-P-C4' energy: -22.490 flat angles P-C4'-P energy: -20.239 tors. eta vs tors. theta energy: -44.734 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: 1 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -539.391099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.391099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.872550 (E_RNA) where: Base-Base interactions energy: -402.874 where: short stacking energy: -153.065 Base-Backbone interact. energy: -0.002 local terms energy: -136.996719 where: bonds (distance) C4'-P energy: -17.747 bonds (distance) P-C4' energy: -26.270 flat angles C4'-P-C4' energy: -28.400 flat angles P-C4'-P energy: -16.403 tors. eta vs tors. theta energy: -48.176 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: 10, replica: 3 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -482.960579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.960579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.007571 (E_RNA) where: Base-Base interactions energy: -373.579 where: short stacking energy: -149.045 Base-Backbone interact. energy: -0.015 local terms energy: -135.413528 where: bonds (distance) C4'-P energy: -18.426 bonds (distance) P-C4' energy: -25.425 flat angles C4'-P-C4' energy: -24.478 flat angles P-C4'-P energy: -21.961 tors. eta vs tors. theta energy: -45.124 Dist. restrs. and SS energy: 26.047 (S_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: 309 Temperature: 0.900000 Total energy: -597.014417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.014417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.477092 (E_RNA) where: Base-Base interactions energy: -426.065 where: short stacking energy: -163.755 Base-Backbone interact. energy: -0.281 local terms energy: -171.130870 where: bonds (distance) C4'-P energy: -26.923 bonds (distance) P-C4' energy: -32.310 flat angles C4'-P-C4' energy: -35.035 flat angles P-C4'-P energy: -24.547 tors. eta vs tors. theta energy: -52.317 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -585.240797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.240797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.514480 (E_RNA) where: Base-Base interactions energy: -427.251 where: short stacking energy: -159.373 Base-Backbone interact. energy: -0.002 local terms energy: -158.765844 where: bonds (distance) C4'-P energy: -23.859 bonds (distance) P-C4' energy: -32.155 flat angles C4'-P-C4' energy: -28.939 flat angles P-C4'-P energy: -22.939 tors. eta vs tors. theta energy: -50.874 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.505 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -585.400799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.400799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.767118 (E_RNA) where: Base-Base interactions energy: -420.676 where: short stacking energy: -161.157 Base-Backbone interact. energy: -0.008 local terms energy: -165.082147 where: bonds (distance) C4'-P energy: -33.218 bonds (distance) P-C4' energy: -23.834 flat angles C4'-P-C4' energy: -31.917 flat angles P-C4'-P energy: -26.747 tors. eta vs tors. theta energy: -49.367 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -572.315346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.315346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.444171 (E_RNA) where: Base-Base interactions energy: -420.066 where: short stacking energy: -156.109 Base-Backbone interact. energy: -0.008 local terms energy: -152.369826 where: bonds (distance) C4'-P energy: -28.712 bonds (distance) P-C4' energy: -22.230 flat angles C4'-P-C4' energy: -26.093 flat angles P-C4'-P energy: -25.918 tors. eta vs tors. theta energy: -49.417 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: 8 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -578.998420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.998420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.102864 (E_RNA) where: Base-Base interactions energy: -424.576 where: short stacking energy: -159.228 Base-Backbone interact. energy: -0.051 local terms energy: -154.476416 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -29.156 flat angles C4'-P-C4' energy: -27.922 flat angles P-C4'-P energy: -22.285 tors. eta vs tors. theta energy: -51.052 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -548.997678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.997678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.511700 (E_RNA) where: Base-Base interactions energy: -411.501 where: short stacking energy: -160.796 Base-Backbone interact. energy: -0.007 local terms energy: -138.003698 where: bonds (distance) C4'-P energy: -21.164 bonds (distance) P-C4' energy: -25.969 flat angles C4'-P-C4' energy: -22.427 flat angles P-C4'-P energy: -20.537 tors. eta vs tors. theta energy: -47.907 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: 5 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -561.689539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.689539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.128372 (E_RNA) where: Base-Base interactions energy: -412.200 where: short stacking energy: -157.303 Base-Backbone interact. energy: -0.004 local terms energy: -149.924400 where: bonds (distance) C4'-P energy: -19.514 bonds (distance) P-C4' energy: -28.255 flat angles C4'-P-C4' energy: -32.831 flat angles P-C4'-P energy: -22.024 tors. eta vs tors. theta energy: -47.300 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -560.446386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.446386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.977019 (E_RNA) where: Base-Base interactions energy: -403.494 where: short stacking energy: -153.580 Base-Backbone interact. energy: -0.002 local terms energy: -157.481130 where: bonds (distance) C4'-P energy: -33.525 bonds (distance) P-C4' energy: -23.301 flat angles C4'-P-C4' energy: -30.644 flat angles P-C4'-P energy: -19.551 tors. eta vs tors. theta energy: -50.460 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: 6 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -529.873288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.873288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.721021 (E_RNA) where: Base-Base interactions energy: -387.563 where: short stacking energy: -149.752 Base-Backbone interact. energy: -0.290 local terms energy: -142.868077 where: bonds (distance) C4'-P energy: -24.284 bonds (distance) P-C4' energy: -21.371 flat angles C4'-P-C4' energy: -23.384 flat angles P-C4'-P energy: -22.675 tors. eta vs tors. theta energy: -51.154 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -460.240254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.240254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.816030 (E_RNA) where: Base-Base interactions energy: -359.579 where: short stacking energy: -131.534 Base-Backbone interact. energy: -0.002 local terms energy: -124.235179 where: bonds (distance) C4'-P energy: -21.940 bonds (distance) P-C4' energy: -20.925 flat angles C4'-P-C4' energy: -24.692 flat angles P-C4'-P energy: -13.270 tors. eta vs tors. theta energy: -43.408 Dist. restrs. and SS energy: 23.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -601.873082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.873082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.042519 (E_RNA) where: Base-Base interactions energy: -437.470 where: short stacking energy: -169.033 Base-Backbone interact. energy: -0.001 local terms energy: -164.571380 where: bonds (distance) C4'-P energy: -28.901 bonds (distance) P-C4' energy: -32.739 flat angles C4'-P-C4' energy: -28.815 flat angles P-C4'-P energy: -26.847 tors. eta vs tors. theta energy: -47.270 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -583.879050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.879050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.934788 (E_RNA) where: Base-Base interactions energy: -428.311 where: short stacking energy: -165.644 Base-Backbone interact. energy: -0.018 local terms energy: -155.893275 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -27.699 flat angles C4'-P-C4' energy: -31.229 flat angles P-C4'-P energy: -24.930 tors. eta vs tors. theta energy: -47.838 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -586.233333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.233333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.504153 (E_RNA) where: Base-Base interactions energy: -424.137 where: short stacking energy: -168.804 Base-Backbone interact. energy: -0.005 local terms energy: -162.362815 where: bonds (distance) C4'-P energy: -30.313 bonds (distance) P-C4' energy: -26.776 flat angles C4'-P-C4' energy: -30.361 flat angles P-C4'-P energy: -23.264 tors. eta vs tors. theta energy: -51.649 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: 4 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -565.533634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.533634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.651582 (E_RNA) where: Base-Base interactions energy: -420.010 where: short stacking energy: -157.204 Base-Backbone interact. energy: -0.295 local terms energy: -146.068763 where: bonds (distance) C4'-P energy: -24.414 bonds (distance) P-C4' energy: -25.203 flat angles C4'-P-C4' energy: -29.959 flat angles P-C4'-P energy: -15.226 tors. eta vs tors. theta energy: -51.266 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.722 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -568.218731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.218731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.448278 (E_RNA) where: Base-Base interactions energy: -426.055 where: short stacking energy: -169.872 Base-Backbone interact. energy: -0.001 local terms energy: -142.392568 where: bonds (distance) C4'-P energy: -28.465 bonds (distance) P-C4' energy: -19.676 flat angles C4'-P-C4' energy: -30.505 flat angles P-C4'-P energy: -16.484 tors. eta vs tors. theta energy: -47.263 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -567.335896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.335896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.820095 (E_RNA) where: Base-Base interactions energy: -419.291 where: short stacking energy: -159.505 Base-Backbone interact. energy: -0.001 local terms energy: -148.899457 where: bonds (distance) C4'-P energy: -20.124 bonds (distance) P-C4' energy: -26.290 flat angles C4'-P-C4' energy: -27.328 flat angles P-C4'-P energy: -24.192 tors. eta vs tors. theta energy: -50.965 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.371 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -559.912866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.912866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.204888 (E_RNA) where: Base-Base interactions energy: -406.574 where: short stacking energy: -153.100 Base-Backbone interact. energy: 0.412 local terms energy: -154.043366 where: bonds (distance) C4'-P energy: -28.399 bonds (distance) P-C4' energy: -28.030 flat angles C4'-P-C4' energy: -30.886 flat angles P-C4'-P energy: -18.724 tors. eta vs tors. theta energy: -48.006 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: 5 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -547.347626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.347626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.241749 (E_RNA) where: Base-Base interactions energy: -398.690 where: short stacking energy: -150.685 Base-Backbone interact. energy: -0.003 local terms energy: -149.548429 where: bonds (distance) C4'-P energy: -22.364 bonds (distance) P-C4' energy: -25.235 flat angles C4'-P-C4' energy: -33.787 flat angles P-C4'-P energy: -19.906 tors. eta vs tors. theta energy: -48.257 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -532.867780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.867780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.266133 (E_RNA) where: Base-Base interactions energy: -397.917 where: short stacking energy: -154.318 Base-Backbone interact. energy: -0.003 local terms energy: -135.345571 where: bonds (distance) C4'-P energy: -25.199 bonds (distance) P-C4' energy: -17.015 flat angles C4'-P-C4' energy: -27.312 flat angles P-C4'-P energy: -16.947 tors. eta vs tors. theta energy: -48.872 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -456.165999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.165999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.315452 (E_RNA) where: Base-Base interactions energy: -355.449 where: short stacking energy: -138.630 Base-Backbone interact. energy: -0.085 local terms energy: -129.082436 where: bonds (distance) C4'-P energy: -19.383 bonds (distance) P-C4' energy: -26.665 flat angles C4'-P-C4' energy: -26.867 flat angles P-C4'-P energy: -17.047 tors. eta vs tors. theta energy: -39.120 Dist. restrs. and SS energy: 28.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.301 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -592.946168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.946168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.098426 (E_RNA) where: Base-Base interactions energy: -431.234 where: short stacking energy: -169.994 Base-Backbone interact. energy: -0.004 local terms energy: -161.860520 where: bonds (distance) C4'-P energy: -29.915 bonds (distance) P-C4' energy: -29.486 flat angles C4'-P-C4' energy: -28.535 flat angles P-C4'-P energy: -24.850 tors. eta vs tors. theta energy: -49.074 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: 2 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -585.384641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.384641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.572790 (E_RNA) where: Base-Base interactions energy: -424.914 where: short stacking energy: -163.185 Base-Backbone interact. energy: -0.002 local terms energy: -161.100801 where: bonds (distance) C4'-P energy: -28.376 bonds (distance) P-C4' energy: -31.924 flat angles C4'-P-C4' energy: -30.460 flat angles P-C4'-P energy: -19.976 tors. eta vs tors. theta energy: -50.365 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.444 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -587.326078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.326078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.578572 (E_RNA) where: Base-Base interactions energy: -419.773 where: short stacking energy: -164.708 Base-Backbone interact. energy: -0.003 local terms energy: -167.802873 where: bonds (distance) C4'-P energy: -32.092 bonds (distance) P-C4' energy: -26.209 flat angles C4'-P-C4' energy: -31.795 flat angles P-C4'-P energy: -26.916 tors. eta vs tors. theta energy: -50.790 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: 7 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -572.682453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.682453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.019996 (E_RNA) where: Base-Base interactions energy: -408.518 where: short stacking energy: -157.974 Base-Backbone interact. energy: -0.045 local terms energy: -164.457494 where: bonds (distance) C4'-P energy: -25.494 bonds (distance) P-C4' energy: -30.760 flat angles C4'-P-C4' energy: -34.118 flat angles P-C4'-P energy: -22.751 tors. eta vs tors. theta energy: -51.335 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: 311 Temperature: 1.100000 Total energy: -565.489377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.489377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.732091 (E_RNA) where: Base-Base interactions energy: -423.172 where: short stacking energy: -164.039 Base-Backbone interact. energy: -0.005 local terms energy: -142.555657 where: bonds (distance) C4'-P energy: -24.292 bonds (distance) P-C4' energy: -22.158 flat angles C4'-P-C4' energy: -29.503 flat angles P-C4'-P energy: -20.137 tors. eta vs tors. theta energy: -46.467 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -562.841582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.841582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.080514 (E_RNA) where: Base-Base interactions energy: -414.052 where: short stacking energy: -162.029 Base-Backbone interact. energy: -0.001 local terms energy: -149.027266 where: bonds (distance) C4'-P energy: -20.366 bonds (distance) P-C4' energy: -24.961 flat angles C4'-P-C4' energy: -32.110 flat angles P-C4'-P energy: -21.409 tors. eta vs tors. theta energy: -50.181 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -546.696314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.696314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.856267 (E_RNA) where: Base-Base interactions energy: -400.955 where: short stacking energy: -151.086 Base-Backbone interact. energy: -0.011 local terms energy: -147.873874 where: bonds (distance) C4'-P energy: -19.251 bonds (distance) P-C4' energy: -28.310 flat angles C4'-P-C4' energy: -32.247 flat angles P-C4'-P energy: -21.347 tors. eta vs tors. theta energy: -46.719 Dist. restrs. and SS energy: 1.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.983 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -543.223963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.223963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.778753 (E_RNA) where: Base-Base interactions energy: -397.558 where: short stacking energy: -152.101 Base-Backbone interact. energy: -0.005 local terms energy: -146.215959 where: bonds (distance) C4'-P energy: -20.236 bonds (distance) P-C4' energy: -24.090 flat angles C4'-P-C4' energy: -31.340 flat angles P-C4'-P energy: -23.909 tors. eta vs tors. theta energy: -46.642 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -535.440336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.440336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.837527 (E_RNA) where: Base-Base interactions energy: -398.864 where: short stacking energy: -151.722 Base-Backbone interact. energy: -0.005 local terms energy: -136.968266 where: bonds (distance) C4'-P energy: -21.019 bonds (distance) P-C4' energy: -21.967 flat angles C4'-P-C4' energy: -26.062 flat angles P-C4'-P energy: -19.220 tors. eta vs tors. theta energy: -48.701 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: 10, replica: 3 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -486.069322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.069322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.959599 (E_RNA) where: Base-Base interactions energy: -373.665 where: short stacking energy: -143.548 Base-Backbone interact. energy: -0.002 local terms energy: -138.716456 where: bonds (distance) C4'-P energy: -23.324 bonds (distance) P-C4' energy: -23.424 flat angles C4'-P-C4' energy: -27.581 flat angles P-C4'-P energy: -18.092 tors. eta vs tors. theta energy: -46.296 Dist. restrs. and SS energy: 25.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.424 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -599.221065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.221065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.370001 (E_RNA) where: Base-Base interactions energy: -434.363 where: short stacking energy: -171.966 Base-Backbone interact. energy: -0.004 local terms energy: -165.002871 where: bonds (distance) C4'-P energy: -26.478 bonds (distance) P-C4' energy: -29.191 flat angles C4'-P-C4' energy: -33.864 flat angles P-C4'-P energy: -25.328 tors. eta vs tors. theta energy: -50.142 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: 10 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -589.352287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.352287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.196258 (E_RNA) where: Base-Base interactions energy: -425.406 where: short stacking energy: -165.089 Base-Backbone interact. energy: -0.001 local terms energy: -165.374472 where: bonds (distance) C4'-P energy: -29.559 bonds (distance) P-C4' energy: -29.866 flat angles C4'-P-C4' energy: -30.985 flat angles P-C4'-P energy: -23.038 tors. eta vs tors. theta energy: -51.926 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.585 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -589.535081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.535081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.873607 (E_RNA) where: Base-Base interactions energy: -424.779 where: short stacking energy: -161.843 Base-Backbone interact. energy: -0.042 local terms energy: -165.052878 where: bonds (distance) C4'-P energy: -27.394 bonds (distance) P-C4' energy: -32.599 flat angles C4'-P-C4' energy: -28.018 flat angles P-C4'-P energy: -25.364 tors. eta vs tors. theta energy: -51.678 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: 7 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -576.347108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.347108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.424347 (E_RNA) where: Base-Base interactions energy: -424.408 where: short stacking energy: -161.501 Base-Backbone interact. energy: -0.004 local terms energy: -152.011680 where: bonds (distance) C4'-P energy: -27.775 bonds (distance) P-C4' energy: -22.480 flat angles C4'-P-C4' energy: -30.517 flat angles P-C4'-P energy: -21.705 tors. eta vs tors. theta energy: -49.535 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -575.013722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.013722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.455919 (E_RNA) where: Base-Base interactions energy: -429.169 where: short stacking energy: -165.627 Base-Backbone interact. energy: -0.414 local terms energy: -145.872572 where: bonds (distance) C4'-P energy: -17.329 bonds (distance) P-C4' energy: -26.347 flat angles C4'-P-C4' energy: -30.672 flat angles P-C4'-P energy: -22.275 tors. eta vs tors. theta energy: -49.250 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: 312 Temperature: 1.150000 Total energy: -565.089468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.089468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.370906 (E_RNA) where: Base-Base interactions energy: -409.015 where: short stacking energy: -157.207 Base-Backbone interact. energy: -0.036 local terms energy: -156.331136 where: bonds (distance) C4'-P energy: -29.841 bonds (distance) P-C4' energy: -26.734 flat angles C4'-P-C4' energy: -31.553 flat angles P-C4'-P energy: -19.568 tors. eta vs tors. theta energy: -48.636 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -548.492598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.492598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.899627 (E_RNA) where: Base-Base interactions energy: -409.021 where: short stacking energy: -153.078 Base-Backbone interact. energy: -0.001 local terms energy: -139.877908 where: bonds (distance) C4'-P energy: -16.944 bonds (distance) P-C4' energy: -23.070 flat angles C4'-P-C4' energy: -31.788 flat angles P-C4'-P energy: -19.062 tors. eta vs tors. theta energy: -49.014 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: 8 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -573.773875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.773875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.926615 (E_RNA) where: Base-Base interactions energy: -425.926 where: short stacking energy: -162.541 Base-Backbone interact. energy: -0.042 local terms energy: -148.243996 where: bonds (distance) C4'-P energy: -25.829 bonds (distance) P-C4' energy: -18.793 flat angles C4'-P-C4' energy: -31.611 flat angles P-C4'-P energy: -22.789 tors. eta vs tors. theta energy: -49.222 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -489.073563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.073563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.746206 (E_RNA) where: Base-Base interactions energy: -380.936 where: short stacking energy: -152.911 Base-Backbone interact. energy: -0.001 local terms energy: -132.751597 where: bonds (distance) C4'-P energy: -20.362 bonds (distance) P-C4' energy: -22.282 flat angles C4'-P-C4' energy: -30.687 flat angles P-C4'-P energy: -14.367 tors. eta vs tors. theta energy: -45.054 Dist. restrs. and SS energy: 22.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.942 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -514.975192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.975192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.641251 (E_RNA) where: Base-Base interactions energy: -381.390 where: short stacking energy: -137.244 Base-Backbone interact. energy: -0.005 local terms energy: -134.246080 where: bonds (distance) C4'-P energy: -21.739 bonds (distance) P-C4' energy: -20.360 flat angles C4'-P-C4' energy: -25.591 flat angles P-C4'-P energy: -19.028 tors. eta vs tors. theta energy: -47.529 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -591.348763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.348763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.503376 (E_RNA) where: Base-Base interactions energy: -428.240 where: short stacking energy: -161.926 Base-Backbone interact. energy: -0.003 local terms energy: -163.260739 where: bonds (distance) C4'-P energy: -27.030 bonds (distance) P-C4' energy: -31.001 flat angles C4'-P-C4' energy: -31.878 flat angles P-C4'-P energy: -23.277 tors. eta vs tors. theta energy: -50.075 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -595.297521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.297521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.647868 (E_RNA) where: Base-Base interactions energy: -432.942 where: short stacking energy: -167.283 Base-Backbone interact. energy: -0.027 local terms energy: -162.678645 where: bonds (distance) C4'-P energy: -29.729 bonds (distance) P-C4' energy: -29.162 flat angles C4'-P-C4' energy: -33.483 flat angles P-C4'-P energy: -20.525 tors. eta vs tors. theta energy: -49.780 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: 10 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -584.994999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.994999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.101870 (E_RNA) where: Base-Base interactions energy: -428.177 where: short stacking energy: -165.924 Base-Backbone interact. energy: -0.001 local terms energy: -157.981853 where: bonds (distance) C4'-P energy: -26.448 bonds (distance) P-C4' energy: -35.092 flat angles C4'-P-C4' energy: -29.047 flat angles P-C4'-P energy: -19.049 tors. eta vs tors. theta energy: -48.346 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.058 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -586.473718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.473718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.900169 (E_RNA) where: Base-Base interactions energy: -429.791 where: short stacking energy: -165.827 Base-Backbone interact. energy: -0.001 local terms energy: -157.108500 where: bonds (distance) C4'-P energy: -31.120 bonds (distance) P-C4' energy: -21.389 flat angles C4'-P-C4' energy: -28.812 flat angles P-C4'-P energy: -24.705 tors. eta vs tors. theta energy: -51.081 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -564.208531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.208531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.526869 (E_RNA) where: Base-Base interactions energy: -411.663 where: short stacking energy: -154.958 Base-Backbone interact. energy: -0.001 local terms energy: -152.863434 where: bonds (distance) C4'-P energy: -19.842 bonds (distance) P-C4' energy: -29.910 flat angles C4'-P-C4' energy: -31.061 flat angles P-C4'-P energy: -24.295 tors. eta vs tors. theta energy: -47.755 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: 313 Temperature: 1.150000 Total energy: -566.425170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.425170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.955558 (E_RNA) where: Base-Base interactions energy: -415.908 where: short stacking energy: -157.758 Base-Backbone interact. energy: -0.001 local terms energy: -151.046633 where: bonds (distance) C4'-P energy: -14.534 bonds (distance) P-C4' energy: -31.808 flat angles C4'-P-C4' energy: -30.812 flat angles P-C4'-P energy: -24.270 tors. eta vs tors. theta energy: -49.622 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -547.438050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.438050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.597251 (E_RNA) where: Base-Base interactions energy: -396.635 where: short stacking energy: -145.485 Base-Backbone interact. energy: -0.072 local terms energy: -150.890329 where: bonds (distance) C4'-P energy: -24.405 bonds (distance) P-C4' energy: -29.300 flat angles C4'-P-C4' energy: -27.372 flat angles P-C4'-P energy: -20.988 tors. eta vs tors. theta energy: -48.825 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -548.765624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.765624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.090601 (E_RNA) where: Base-Base interactions energy: -406.498 where: short stacking energy: -158.452 Base-Backbone interact. energy: -0.001 local terms energy: -142.591793 where: bonds (distance) C4'-P energy: -24.037 bonds (distance) P-C4' energy: -18.619 flat angles C4'-P-C4' energy: -31.526 flat angles P-C4'-P energy: -20.410 tors. eta vs tors. theta energy: -48.001 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: 3 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -471.728148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.728148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.012989 (E_RNA) where: Base-Base interactions energy: -369.691 where: short stacking energy: -147.309 Base-Backbone interact. energy: -0.002 local terms energy: -125.718173 where: bonds (distance) C4'-P energy: -21.476 bonds (distance) P-C4' energy: -17.622 flat angles C4'-P-C4' energy: -27.664 flat angles P-C4'-P energy: -12.805 tors. eta vs tors. theta energy: -46.151 Dist. restrs. and SS energy: 23.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.399 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -530.211338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.211338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.644678 (E_RNA) where: Base-Base interactions energy: -401.758 where: short stacking energy: -146.818 Base-Backbone interact. energy: -0.002 local terms energy: -128.884684 where: bonds (distance) C4'-P energy: -16.221 bonds (distance) P-C4' energy: -19.112 flat angles C4'-P-C4' energy: -30.053 flat angles P-C4'-P energy: -18.586 tors. eta vs tors. theta energy: -44.913 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: 9 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -596.015917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.015917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.189284 (E_RNA) where: Base-Base interactions energy: -427.673 where: short stacking energy: -164.609 Base-Backbone interact. energy: -0.005 local terms energy: -168.511176 where: bonds (distance) C4'-P energy: -34.808 bonds (distance) P-C4' energy: -31.119 flat angles C4'-P-C4' energy: -30.157 flat angles P-C4'-P energy: -23.088 tors. eta vs tors. theta energy: -49.338 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -582.323963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.323963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.574790 (E_RNA) where: Base-Base interactions energy: -420.642 where: short stacking energy: -161.196 Base-Backbone interact. energy: -0.291 local terms energy: -161.642498 where: bonds (distance) C4'-P energy: -30.292 bonds (distance) P-C4' energy: -28.823 flat angles C4'-P-C4' energy: -30.858 flat angles P-C4'-P energy: -20.951 tors. eta vs tors. theta energy: -50.718 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: 314 Temperature: 1.000000 Total energy: -578.384041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.384041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.603448 (E_RNA) where: Base-Base interactions energy: -423.855 where: short stacking energy: -158.878 Base-Backbone interact. energy: -0.001 local terms energy: -154.747142 where: bonds (distance) C4'-P energy: -24.807 bonds (distance) P-C4' energy: -24.156 flat angles C4'-P-C4' energy: -30.827 flat angles P-C4'-P energy: -24.897 tors. eta vs tors. theta energy: -50.060 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: 1 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -576.345342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.345342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.572565 (E_RNA) where: Base-Base interactions energy: -417.502 where: short stacking energy: -160.974 Base-Backbone interact. energy: -0.006 local terms energy: -159.064483 where: bonds (distance) C4'-P energy: -26.667 bonds (distance) P-C4' energy: -25.437 flat angles C4'-P-C4' energy: -32.484 flat angles P-C4'-P energy: -24.408 tors. eta vs tors. theta energy: -50.068 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: 5 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -574.186648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.186648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.438158 (E_RNA) where: Base-Base interactions energy: -417.717 where: short stacking energy: -156.825 Base-Backbone interact. energy: -0.002 local terms energy: -156.719419 where: bonds (distance) C4'-P energy: -21.057 bonds (distance) P-C4' energy: -30.753 flat angles C4'-P-C4' energy: -31.970 flat angles P-C4'-P energy: -22.417 tors. eta vs tors. theta energy: -50.522 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -570.881833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.881833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.042564 (E_RNA) where: Base-Base interactions energy: -420.767 where: short stacking energy: -158.544 Base-Backbone interact. energy: -0.001 local terms energy: -150.274642 where: bonds (distance) C4'-P energy: -22.923 bonds (distance) P-C4' energy: -28.064 flat angles C4'-P-C4' energy: -28.089 flat angles P-C4'-P energy: -21.704 tors. eta vs tors. theta energy: -49.496 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: 4 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -544.761096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.761096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.040045 (E_RNA) where: Base-Base interactions energy: -399.231 where: short stacking energy: -152.452 Base-Backbone interact. energy: 1.383 local terms energy: -147.378994 where: bonds (distance) C4'-P energy: -27.519 bonds (distance) P-C4' energy: -22.304 flat angles C4'-P-C4' energy: -27.999 flat angles P-C4'-P energy: -22.742 tors. eta vs tors. theta energy: -46.815 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -543.300723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.300723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.885702 (E_RNA) where: Base-Base interactions energy: -413.810 where: short stacking energy: -160.749 Base-Backbone interact. energy: -0.133 local terms energy: -132.504320 where: bonds (distance) C4'-P energy: -14.428 bonds (distance) P-C4' energy: -18.309 flat angles C4'-P-C4' energy: -34.812 flat angles P-C4'-P energy: -16.885 tors. eta vs tors. theta energy: -48.070 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.561 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -542.754942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.754942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.344542 (E_RNA) where: Base-Base interactions energy: -400.110 where: short stacking energy: -149.794 Base-Backbone interact. energy: -0.002 local terms energy: -143.232584 where: bonds (distance) C4'-P energy: -16.919 bonds (distance) P-C4' energy: -20.435 flat angles C4'-P-C4' energy: -30.566 flat angles P-C4'-P energy: -24.827 tors. eta vs tors. theta energy: -50.485 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: 10, replica: 3 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -453.205852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.205852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.796111 (E_RNA) where: Base-Base interactions energy: -343.985 where: short stacking energy: -132.421 Base-Backbone interact. energy: -1.070 local terms energy: -138.740830 where: bonds (distance) C4'-P energy: -20.815 bonds (distance) P-C4' energy: -23.934 flat angles C4'-P-C4' energy: -28.572 flat angles P-C4'-P energy: -21.775 tors. eta vs tors. theta energy: -43.645 Dist. restrs. and SS energy: 30.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -598.150621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.150621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.230654 (E_RNA) where: Base-Base interactions energy: -436.957 where: short stacking energy: -168.553 Base-Backbone interact. energy: -0.001 local terms energy: -161.273124 where: bonds (distance) C4'-P energy: -31.059 bonds (distance) P-C4' energy: -24.122 flat angles C4'-P-C4' energy: -29.557 flat angles P-C4'-P energy: -27.936 tors. eta vs tors. theta energy: -48.599 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -585.192542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.192542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.380162 (E_RNA) where: Base-Base interactions energy: -425.764 where: short stacking energy: -166.222 Base-Backbone interact. energy: -0.000 local terms energy: -159.615855 where: bonds (distance) C4'-P energy: -26.691 bonds (distance) P-C4' energy: -30.624 flat angles C4'-P-C4' energy: -27.436 flat angles P-C4'-P energy: -24.412 tors. eta vs tors. theta energy: -50.453 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -591.105892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.105892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.219893 (E_RNA) where: Base-Base interactions energy: -424.437 where: short stacking energy: -164.025 Base-Backbone interact. energy: 0.268 local terms energy: -167.051069 where: bonds (distance) C4'-P energy: -28.465 bonds (distance) P-C4' energy: -26.374 flat angles C4'-P-C4' energy: -34.070 flat angles P-C4'-P energy: -26.479 tors. eta vs tors. theta energy: -51.662 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: 1 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -568.102765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.102765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.199378 (E_RNA) where: Base-Base interactions energy: -417.754 where: short stacking energy: -158.138 Base-Backbone interact. energy: -0.055 local terms energy: -150.390824 where: bonds (distance) C4'-P energy: -27.877 bonds (distance) P-C4' energy: -26.877 flat angles C4'-P-C4' energy: -29.170 flat angles P-C4'-P energy: -20.003 tors. eta vs tors. theta energy: -46.464 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: 5 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -560.115961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.115961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.312528 (E_RNA) where: Base-Base interactions energy: -416.317 where: short stacking energy: -164.605 Base-Backbone interact. energy: -0.005 local terms energy: -143.991065 where: bonds (distance) C4'-P energy: -22.114 bonds (distance) P-C4' energy: -22.904 flat angles C4'-P-C4' energy: -28.969 flat angles P-C4'-P energy: -20.684 tors. eta vs tors. theta energy: -49.320 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -559.648241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.648241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.807828 (E_RNA) where: Base-Base interactions energy: -422.209 where: short stacking energy: -162.428 Base-Backbone interact. energy: -0.001 local terms energy: -137.597999 where: bonds (distance) C4'-P energy: -19.743 bonds (distance) P-C4' energy: -18.221 flat angles C4'-P-C4' energy: -30.657 flat angles P-C4'-P energy: -21.415 tors. eta vs tors. theta energy: -47.562 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -546.518328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.518328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.740587 (E_RNA) where: Base-Base interactions energy: -407.367 where: short stacking energy: -148.607 Base-Backbone interact. energy: -0.029 local terms energy: -139.466983 where: bonds (distance) C4'-P energy: -22.386 bonds (distance) P-C4' energy: -19.314 flat angles C4'-P-C4' energy: -27.776 flat angles P-C4'-P energy: -20.818 tors. eta vs tors. theta energy: -49.173 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -550.468162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.468162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.933895 (E_RNA) where: Base-Base interactions energy: -405.998 where: short stacking energy: -159.994 Base-Backbone interact. energy: -0.002 local terms energy: -144.933693 where: bonds (distance) C4'-P energy: -21.026 bonds (distance) P-C4' energy: -26.488 flat angles C4'-P-C4' energy: -25.157 flat angles P-C4'-P energy: -25.402 tors. eta vs tors. theta energy: -46.861 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -534.237642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.237642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.465268 (E_RNA) where: Base-Base interactions energy: -400.932 where: short stacking energy: -147.221 Base-Backbone interact. energy: 1.525 local terms energy: -135.057353 where: bonds (distance) C4'-P energy: -23.696 bonds (distance) P-C4' energy: -19.970 flat angles C4'-P-C4' energy: -31.023 flat angles P-C4'-P energy: -13.994 tors. eta vs tors. theta energy: -46.374 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -470.258581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.258581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.098070 (E_RNA) where: Base-Base interactions energy: -352.003 where: short stacking energy: -135.912 Base-Backbone interact. energy: -0.022 local terms energy: -143.490243 where: bonds (distance) C4'-P energy: -23.033 bonds (distance) P-C4' energy: -25.545 flat angles C4'-P-C4' energy: -27.995 flat angles P-C4'-P energy: -23.800 tors. eta vs tors. theta energy: -43.117 Dist. restrs. and SS energy: 22.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.417 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -595.476320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.476320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.777792 (E_RNA) where: Base-Base interactions energy: -434.049 where: short stacking energy: -165.757 Base-Backbone interact. energy: -0.000 local terms energy: -161.728889 where: bonds (distance) C4'-P energy: -23.113 bonds (distance) P-C4' energy: -25.731 flat angles C4'-P-C4' energy: -34.592 flat angles P-C4'-P energy: -25.806 tors. eta vs tors. theta energy: -52.487 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -588.698094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.698094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.899626 (E_RNA) where: Base-Base interactions energy: -430.716 where: short stacking energy: -165.106 Base-Backbone interact. energy: -0.000 local terms energy: -158.182896 where: bonds (distance) C4'-P energy: -25.634 bonds (distance) P-C4' energy: -25.897 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -24.655 tors. eta vs tors. theta energy: -50.425 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: 2 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -588.001841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.001841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.274702 (E_RNA) where: Base-Base interactions energy: -423.067 where: short stacking energy: -162.286 Base-Backbone interact. energy: -0.001 local terms energy: -165.205784 where: bonds (distance) C4'-P energy: -26.214 bonds (distance) P-C4' energy: -28.458 flat angles C4'-P-C4' energy: -35.723 flat angles P-C4'-P energy: -24.034 tors. eta vs tors. theta energy: -50.777 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -571.532831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.532831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.843070 (E_RNA) where: Base-Base interactions energy: -421.216 where: short stacking energy: -163.508 Base-Backbone interact. energy: -0.001 local terms energy: -150.625689 where: bonds (distance) C4'-P energy: -20.294 bonds (distance) P-C4' energy: -25.326 flat angles C4'-P-C4' energy: -33.684 flat angles P-C4'-P energy: -22.805 tors. eta vs tors. theta energy: -48.516 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -563.798009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.798009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.934998 (E_RNA) where: Base-Base interactions energy: -417.612 where: short stacking energy: -164.156 Base-Backbone interact. energy: -0.001 local terms energy: -146.322372 where: bonds (distance) C4'-P energy: -26.433 bonds (distance) P-C4' energy: -25.729 flat angles C4'-P-C4' energy: -26.035 flat angles P-C4'-P energy: -21.031 tors. eta vs tors. theta energy: -47.094 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -552.026416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.026416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.725139 (E_RNA) where: Base-Base interactions energy: -411.072 where: short stacking energy: -156.888 Base-Backbone interact. energy: -0.242 local terms energy: -141.411276 where: bonds (distance) C4'-P energy: -20.427 bonds (distance) P-C4' energy: -24.529 flat angles C4'-P-C4' energy: -27.877 flat angles P-C4'-P energy: -21.340 tors. eta vs tors. theta energy: -47.238 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: 6 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -568.469710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.469710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.867179 (E_RNA) where: Base-Base interactions energy: -413.203 where: short stacking energy: -161.504 Base-Backbone interact. energy: -0.005 local terms energy: -155.658846 where: bonds (distance) C4'-P energy: -25.024 bonds (distance) P-C4' energy: -27.905 flat angles C4'-P-C4' energy: -33.840 flat angles P-C4'-P energy: -20.370 tors. eta vs tors. theta energy: -48.520 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -536.320304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.320304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.527579 (E_RNA) where: Base-Base interactions energy: -406.049 where: short stacking energy: -145.961 Base-Backbone interact. energy: -0.129 local terms energy: -130.349721 where: bonds (distance) C4'-P energy: -16.449 bonds (distance) P-C4' energy: -29.999 flat angles C4'-P-C4' energy: -21.126 flat angles P-C4'-P energy: -16.455 tors. eta vs tors. theta energy: -46.320 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -463.883881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.883881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.412529 (E_RNA) where: Base-Base interactions energy: -341.933 where: short stacking energy: -140.229 Base-Backbone interact. energy: -0.083 local terms energy: -145.643086 where: bonds (distance) C4'-P energy: -23.687 bonds (distance) P-C4' energy: -28.829 flat angles C4'-P-C4' energy: -25.834 flat angles P-C4'-P energy: -25.104 tors. eta vs tors. theta energy: -42.190 Dist. restrs. and SS energy: 23.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -515.418860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.418860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.096982 (E_RNA) where: Base-Base interactions energy: -383.736 where: short stacking energy: -153.033 Base-Backbone interact. energy: -0.002 local terms energy: -132.358902 where: bonds (distance) C4'-P energy: -19.522 bonds (distance) P-C4' energy: -18.113 flat angles C4'-P-C4' energy: -26.078 flat angles P-C4'-P energy: -20.106 tors. eta vs tors. theta energy: -48.539 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -600.750501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.750501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.838272 (E_RNA) where: Base-Base interactions energy: -436.208 where: short stacking energy: -169.042 Base-Backbone interact. energy: -0.002 local terms energy: -164.628933 where: bonds (distance) C4'-P energy: -30.473 bonds (distance) P-C4' energy: -25.203 flat angles C4'-P-C4' energy: -34.591 flat angles P-C4'-P energy: -27.251 tors. eta vs tors. theta energy: -47.111 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -587.213073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.213073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.472741 (E_RNA) where: Base-Base interactions energy: -421.728 where: short stacking energy: -162.735 Base-Backbone interact. energy: -0.001 local terms energy: -165.743532 where: bonds (distance) C4'-P energy: -28.168 bonds (distance) P-C4' energy: -26.886 flat angles C4'-P-C4' energy: -33.751 flat angles P-C4'-P energy: -26.408 tors. eta vs tors. theta energy: -50.530 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: 2 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -582.478150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.478150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.581713 (E_RNA) where: Base-Base interactions energy: -424.144 where: short stacking energy: -159.326 Base-Backbone interact. energy: 0.057 local terms energy: -158.494775 where: bonds (distance) C4'-P energy: -26.354 bonds (distance) P-C4' energy: -28.370 flat angles C4'-P-C4' energy: -33.504 flat angles P-C4'-P energy: -22.162 tors. eta vs tors. theta energy: -48.105 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -579.291457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.291457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.484575 (E_RNA) where: Base-Base interactions energy: -427.671 where: short stacking energy: -162.007 Base-Backbone interact. energy: -0.007 local terms energy: -151.807140 where: bonds (distance) C4'-P energy: -19.849 bonds (distance) P-C4' energy: -30.670 flat angles C4'-P-C4' energy: -28.591 flat angles P-C4'-P energy: -22.364 tors. eta vs tors. theta energy: -50.333 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -570.401057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.401057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.109862 (E_RNA) where: Base-Base interactions energy: -414.288 where: short stacking energy: -158.689 Base-Backbone interact. energy: -0.007 local terms energy: -156.815536 where: bonds (distance) C4'-P energy: -28.122 bonds (distance) P-C4' energy: -27.139 flat angles C4'-P-C4' energy: -29.146 flat angles P-C4'-P energy: -22.101 tors. eta vs tors. theta energy: -50.307 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: 6, replica: 6 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -558.327199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.327199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.834486 (E_RNA) where: Base-Base interactions energy: -420.591 where: short stacking energy: -165.308 Base-Backbone interact. energy: -0.007 local terms energy: -138.236537 where: bonds (distance) C4'-P energy: -15.250 bonds (distance) P-C4' energy: -26.733 flat angles C4'-P-C4' energy: -28.913 flat angles P-C4'-P energy: -20.041 tors. eta vs tors. theta energy: -47.300 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: 5 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -568.152027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.152027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.491369 (E_RNA) where: Base-Base interactions energy: -421.756 where: short stacking energy: -160.469 Base-Backbone interact. energy: -0.001 local terms energy: -146.734526 where: bonds (distance) C4'-P energy: -20.521 bonds (distance) P-C4' energy: -24.318 flat angles C4'-P-C4' energy: -28.280 flat angles P-C4'-P energy: -24.449 tors. eta vs tors. theta energy: -49.166 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: 4 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -540.293687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.293687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.710839 (E_RNA) where: Base-Base interactions energy: -396.353 where: short stacking energy: -151.685 Base-Backbone interact. energy: -0.060 local terms energy: -144.297966 where: bonds (distance) C4'-P energy: -24.247 bonds (distance) P-C4' energy: -21.888 flat angles C4'-P-C4' energy: -28.876 flat angles P-C4'-P energy: -19.814 tors. eta vs tors. theta energy: -49.473 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: 3 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -498.533924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.533924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.374498 (E_RNA) where: Base-Base interactions energy: -375.915 where: short stacking energy: -152.962 Base-Backbone interact. energy: -0.086 local terms energy: -149.373847 where: bonds (distance) C4'-P energy: -25.485 bonds (distance) P-C4' energy: -22.121 flat angles C4'-P-C4' energy: -27.947 flat angles P-C4'-P energy: -26.350 tors. eta vs tors. theta energy: -47.471 Dist. restrs. and SS energy: 26.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -539.201740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.201740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.469276 (E_RNA) where: Base-Base interactions energy: -393.380 where: short stacking energy: -151.384 Base-Backbone interact. energy: -0.003 local terms energy: -146.934824 where: bonds (distance) C4'-P energy: -20.901 bonds (distance) P-C4' energy: -28.645 flat angles C4'-P-C4' energy: -30.857 flat angles P-C4'-P energy: -18.949 tors. eta vs tors. theta energy: -47.583 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.848 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -606.633489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.633489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.804780 (E_RNA) where: Base-Base interactions energy: -438.904 where: short stacking energy: -166.441 Base-Backbone interact. energy: -0.122 local terms energy: -167.778850 where: bonds (distance) C4'-P energy: -25.810 bonds (distance) P-C4' energy: -32.072 flat angles C4'-P-C4' energy: -33.391 flat angles P-C4'-P energy: -26.948 tors. eta vs tors. theta energy: -49.558 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: 318 Temperature: 0.950000 Total energy: -596.496775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.496775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.496775 (E_RNA) where: Base-Base interactions energy: -432.558 where: short stacking energy: -164.272 Base-Backbone interact. energy: -0.000 local terms energy: -163.938683 where: bonds (distance) C4'-P energy: -25.722 bonds (distance) P-C4' energy: -32.874 flat angles C4'-P-C4' energy: -31.707 flat angles P-C4'-P energy: -22.959 tors. eta vs tors. theta energy: -50.676 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -583.484538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.484538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.871207 (E_RNA) where: Base-Base interactions energy: -421.576 where: short stacking energy: -159.584 Base-Backbone interact. energy: -0.001 local terms energy: -162.293940 where: bonds (distance) C4'-P energy: -24.931 bonds (distance) P-C4' energy: -30.931 flat angles C4'-P-C4' energy: -33.852 flat angles P-C4'-P energy: -23.571 tors. eta vs tors. theta energy: -49.008 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: 4, replica: 2 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -576.436749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.436749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.931844 (E_RNA) where: Base-Base interactions energy: -416.112 where: short stacking energy: -160.374 Base-Backbone interact. energy: -0.010 local terms energy: -160.810171 where: bonds (distance) C4'-P energy: -28.305 bonds (distance) P-C4' energy: -30.781 flat angles C4'-P-C4' energy: -31.212 flat angles P-C4'-P energy: -21.217 tors. eta vs tors. theta energy: -49.296 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: 318 Temperature: 1.100000 Total energy: -565.273341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.273341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.657552 (E_RNA) where: Base-Base interactions energy: -413.534 where: short stacking energy: -156.912 Base-Backbone interact. energy: -0.001 local terms energy: -152.122562 where: bonds (distance) C4'-P energy: -25.900 bonds (distance) P-C4' energy: -23.229 flat angles C4'-P-C4' energy: -29.438 flat angles P-C4'-P energy: -25.236 tors. eta vs tors. theta energy: -48.320 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -562.539523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.539523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.760458 (E_RNA) where: Base-Base interactions energy: -408.349 where: short stacking energy: -155.129 Base-Backbone interact. energy: -0.001 local terms energy: -154.410544 where: bonds (distance) C4'-P energy: -25.369 bonds (distance) P-C4' energy: -27.246 flat angles C4'-P-C4' energy: -30.333 flat angles P-C4'-P energy: -23.781 tors. eta vs tors. theta energy: -47.681 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: 318 Temperature: 1.200000 Total energy: -553.660923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.660923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.220178 (E_RNA) where: Base-Base interactions energy: -412.051 where: short stacking energy: -156.079 Base-Backbone interact. energy: -0.008 local terms energy: -142.161133 where: bonds (distance) C4'-P energy: -19.562 bonds (distance) P-C4' energy: -20.863 flat angles C4'-P-C4' energy: -29.576 flat angles P-C4'-P energy: -23.437 tors. eta vs tors. theta energy: -48.723 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -562.541435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.541435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.757029 (E_RNA) where: Base-Base interactions energy: -411.831 where: short stacking energy: -158.525 Base-Backbone interact. energy: -0.001 local terms energy: -150.925088 where: bonds (distance) C4'-P energy: -26.777 bonds (distance) P-C4' energy: -21.088 flat angles C4'-P-C4' energy: -33.689 flat angles P-C4'-P energy: -20.398 tors. eta vs tors. theta energy: -48.972 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: 8 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -538.574460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.574460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.854570 (E_RNA) where: Base-Base interactions energy: -396.213 where: short stacking energy: -141.217 Base-Backbone interact. energy: -0.613 local terms energy: -142.523659 where: bonds (distance) C4'-P energy: -22.707 bonds (distance) P-C4' energy: -20.932 flat angles C4'-P-C4' energy: -29.297 flat angles P-C4'-P energy: -22.354 tors. eta vs tors. theta energy: -47.234 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.495 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -475.175292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.175292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.051462 (E_RNA) where: Base-Base interactions energy: -373.329 where: short stacking energy: -144.787 Base-Backbone interact. energy: -0.026 local terms energy: -126.845019 where: bonds (distance) C4'-P energy: -20.314 bonds (distance) P-C4' energy: -21.693 flat angles C4'-P-C4' energy: -24.313 flat angles P-C4'-P energy: -17.969 tors. eta vs tors. theta energy: -42.556 Dist. restrs. and SS energy: 24.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -597.503341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.503341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.708538 (E_RNA) where: Base-Base interactions energy: -438.509 where: short stacking energy: -168.075 Base-Backbone interact. energy: -0.240 local terms energy: -158.958936 where: bonds (distance) C4'-P energy: -18.978 bonds (distance) P-C4' energy: -30.720 flat angles C4'-P-C4' energy: -32.091 flat angles P-C4'-P energy: -24.219 tors. eta vs tors. theta energy: -52.952 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: 7 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -584.748253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.748253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.066639 (E_RNA) where: Base-Base interactions energy: -425.553 where: short stacking energy: -162.817 Base-Backbone interact. energy: -0.001 local terms energy: -159.511761 where: bonds (distance) C4'-P energy: -26.201 bonds (distance) P-C4' energy: -23.119 flat angles C4'-P-C4' energy: -33.277 flat angles P-C4'-P energy: -28.662 tors. eta vs tors. theta energy: -48.253 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: 3, replica: 10 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -588.478103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.478103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.670854 (E_RNA) where: Base-Base interactions energy: -432.590 where: short stacking energy: -168.477 Base-Backbone interact. energy: -0.123 local terms energy: -155.958649 where: bonds (distance) C4'-P energy: -23.171 bonds (distance) P-C4' energy: -26.119 flat angles C4'-P-C4' energy: -30.709 flat angles P-C4'-P energy: -26.727 tors. eta vs tors. theta energy: -49.232 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -562.687734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.687734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.188051 (E_RNA) where: Base-Base interactions energy: -410.903 where: short stacking energy: -158.627 Base-Backbone interact. energy: -0.123 local terms energy: -152.162289 where: bonds (distance) C4'-P energy: -24.129 bonds (distance) P-C4' energy: -28.370 flat angles C4'-P-C4' energy: -30.149 flat angles P-C4'-P energy: -22.030 tors. eta vs tors. theta energy: -47.485 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: 319 Temperature: 1.100000 Total energy: -574.223751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.223751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.336998 (E_RNA) where: Base-Base interactions energy: -415.296 where: short stacking energy: -158.984 Base-Backbone interact. energy: -0.026 local terms energy: -159.014456 where: bonds (distance) C4'-P energy: -27.701 bonds (distance) P-C4' energy: -24.008 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -26.229 tors. eta vs tors. theta energy: -49.285 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: 4 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -556.853749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.853749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.934196 (E_RNA) where: Base-Base interactions energy: -415.055 where: short stacking energy: -157.383 Base-Backbone interact. energy: -0.002 local terms energy: -142.171239 where: bonds (distance) C4'-P energy: -25.141 bonds (distance) P-C4' energy: -18.587 flat angles C4'-P-C4' energy: -26.533 flat angles P-C4'-P energy: -22.782 tors. eta vs tors. theta energy: -49.127 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -558.911495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.911495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.246483 (E_RNA) where: Base-Base interactions energy: -415.953 where: short stacking energy: -162.371 Base-Backbone interact. energy: -0.008 local terms energy: -143.285498 where: bonds (distance) C4'-P energy: -25.581 bonds (distance) P-C4' energy: -19.569 flat angles C4'-P-C4' energy: -29.299 flat angles P-C4'-P energy: -21.252 tors. eta vs tors. theta energy: -47.585 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -540.366163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.366163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.876772 (E_RNA) where: Base-Base interactions energy: -390.890 where: short stacking energy: -144.695 Base-Backbone interact. energy: -0.006 local terms energy: -149.979835 where: bonds (distance) C4'-P energy: -31.497 bonds (distance) P-C4' energy: -24.527 flat angles C4'-P-C4' energy: -28.952 flat angles P-C4'-P energy: -18.424 tors. eta vs tors. theta energy: -46.579 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: 319 Temperature: 1.300000 Total energy: -538.490514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.490514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.040249 (E_RNA) where: Base-Base interactions energy: -395.139 where: short stacking energy: -150.289 Base-Backbone interact. energy: -0.246 local terms energy: -143.655689 where: bonds (distance) C4'-P energy: -23.223 bonds (distance) P-C4' energy: -21.362 flat angles C4'-P-C4' energy: -29.697 flat angles P-C4'-P energy: -19.897 tors. eta vs tors. theta energy: -49.476 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -465.385415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.385415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.984169 (E_RNA) where: Base-Base interactions energy: -352.970 where: short stacking energy: -133.091 Base-Backbone interact. energy: 0.416 local terms energy: -135.429568 where: bonds (distance) C4'-P energy: -27.229 bonds (distance) P-C4' energy: -21.090 flat angles C4'-P-C4' energy: -26.552 flat angles P-C4'-P energy: -15.536 tors. eta vs tors. theta energy: -45.022 Dist. restrs. and SS energy: 22.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -602.006963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.006963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.140226 (E_RNA) where: Base-Base interactions energy: -442.500 where: short stacking energy: -169.867 Base-Backbone interact. energy: -0.001 local terms energy: -159.639273 where: bonds (distance) C4'-P energy: -26.422 bonds (distance) P-C4' energy: -28.815 flat angles C4'-P-C4' energy: -31.350 flat angles P-C4'-P energy: -24.224 tors. eta vs tors. theta energy: -48.828 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -601.089619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.089619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.175703 (E_RNA) where: Base-Base interactions energy: -433.336 where: short stacking energy: -164.977 Base-Backbone interact. energy: -0.004 local terms energy: -167.835886 where: bonds (distance) C4'-P energy: -29.943 bonds (distance) P-C4' energy: -31.172 flat angles C4'-P-C4' energy: -33.789 flat angles P-C4'-P energy: -23.117 tors. eta vs tors. theta energy: -49.815 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: 6 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -579.918515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.918515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.276438 (E_RNA) where: Base-Base interactions energy: -409.273 where: short stacking energy: -153.254 Base-Backbone interact. energy: -0.001 local terms energy: -171.002436 where: bonds (distance) C4'-P energy: -30.134 bonds (distance) P-C4' energy: -30.719 flat angles C4'-P-C4' energy: -33.203 flat angles P-C4'-P energy: -26.476 tors. eta vs tors. theta energy: -50.470 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: 10 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -575.547286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.547286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.653264 (E_RNA) where: Base-Base interactions energy: -428.239 where: short stacking energy: -161.742 Base-Backbone interact. energy: -0.001 local terms energy: -147.413588 where: bonds (distance) C4'-P energy: -23.309 bonds (distance) P-C4' energy: -19.542 flat angles C4'-P-C4' energy: -33.715 flat angles P-C4'-P energy: -22.080 tors. eta vs tors. theta energy: -48.767 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: 4 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -553.625224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.625224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.047307 (E_RNA) where: Base-Base interactions energy: -411.679 where: short stacking energy: -155.127 Base-Backbone interact. energy: -0.184 local terms energy: -142.877601 where: bonds (distance) C4'-P energy: -18.709 bonds (distance) P-C4' energy: -23.289 flat angles C4'-P-C4' energy: -30.001 flat angles P-C4'-P energy: -23.869 tors. eta vs tors. theta energy: -47.009 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.693 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -569.783093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.783093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.823239 (E_RNA) where: Base-Base interactions energy: -425.979 where: short stacking energy: -160.472 Base-Backbone interact. energy: -0.006 local terms energy: -143.838012 where: bonds (distance) C4'-P energy: -19.454 bonds (distance) P-C4' energy: -22.521 flat angles C4'-P-C4' energy: -32.243 flat angles P-C4'-P energy: -18.528 tors. eta vs tors. theta energy: -51.093 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -553.550485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.550485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.836654 (E_RNA) where: Base-Base interactions energy: -406.623 where: short stacking energy: -153.995 Base-Backbone interact. energy: -0.290 local terms energy: -146.923722 where: bonds (distance) C4'-P energy: -28.292 bonds (distance) P-C4' energy: -19.702 flat angles C4'-P-C4' energy: -31.026 flat angles P-C4'-P energy: -20.092 tors. eta vs tors. theta energy: -47.812 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: 8, replica: 8 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -528.270008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.270008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.606657 (E_RNA) where: Base-Base interactions energy: -392.813 where: short stacking energy: -147.443 Base-Backbone interact. energy: -0.034 local terms energy: -135.758866 where: bonds (distance) C4'-P energy: -22.958 bonds (distance) P-C4' energy: -19.404 flat angles C4'-P-C4' energy: -29.491 flat angles P-C4'-P energy: -15.614 tors. eta vs tors. theta energy: -48.292 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: 5 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -538.528702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.528702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.457101 (E_RNA) where: Base-Base interactions energy: -394.526 where: short stacking energy: -149.276 Base-Backbone interact. energy: -0.004 local terms energy: -144.927358 where: bonds (distance) C4'-P energy: -22.757 bonds (distance) P-C4' energy: -25.067 flat angles C4'-P-C4' energy: -25.398 flat angles P-C4'-P energy: -23.717 tors. eta vs tors. theta energy: -47.989 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -490.884308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.884308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.613307 (E_RNA) where: Base-Base interactions energy: -381.375 where: short stacking energy: -147.324 Base-Backbone interact. energy: -0.010 local terms energy: -139.973662 where: bonds (distance) C4'-P energy: -19.887 bonds (distance) P-C4' energy: -27.636 flat angles C4'-P-C4' energy: -31.197 flat angles P-C4'-P energy: -17.553 tors. eta vs tors. theta energy: -43.700 Dist. restrs. and SS energy: 29.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.745 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -598.337649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.337649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.370179 (E_RNA) where: Base-Base interactions energy: -438.722 where: short stacking energy: -169.470 Base-Backbone interact. energy: -0.003 local terms energy: -159.645175 where: bonds (distance) C4'-P energy: -24.656 bonds (distance) P-C4' energy: -29.929 flat angles C4'-P-C4' energy: -32.013 flat angles P-C4'-P energy: -23.335 tors. eta vs tors. theta energy: -49.713 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -582.293401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.293401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.411865 (E_RNA) where: Base-Base interactions energy: -426.544 where: short stacking energy: -166.385 Base-Backbone interact. energy: -0.789 local terms energy: -155.078835 where: bonds (distance) C4'-P energy: -26.454 bonds (distance) P-C4' energy: -23.154 flat angles C4'-P-C4' energy: -34.706 flat angles P-C4'-P energy: -21.231 tors. eta vs tors. theta energy: -49.533 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -584.636743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.636743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.878805 (E_RNA) where: Base-Base interactions energy: -418.728 where: short stacking energy: -163.884 Base-Backbone interact. energy: -0.005 local terms energy: -166.146513 where: bonds (distance) C4'-P energy: -31.079 bonds (distance) P-C4' energy: -30.917 flat angles C4'-P-C4' energy: -34.438 flat angles P-C4'-P energy: -20.347 tors. eta vs tors. theta energy: -49.366 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -571.340852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.340852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.649537 (E_RNA) where: Base-Base interactions energy: -420.815 where: short stacking energy: -157.168 Base-Backbone interact. energy: -0.185 local terms energy: -151.227410 where: bonds (distance) C4'-P energy: -21.164 bonds (distance) P-C4' energy: -26.562 flat angles C4'-P-C4' energy: -28.976 flat angles P-C4'-P energy: -25.103 tors. eta vs tors. theta energy: -49.422 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.578 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -564.268645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.268645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.933315 (E_RNA) where: Base-Base interactions energy: -415.269 where: short stacking energy: -160.651 Base-Backbone interact. energy: -0.001 local terms energy: -149.663446 where: bonds (distance) C4'-P energy: -27.489 bonds (distance) P-C4' energy: -23.318 flat angles C4'-P-C4' energy: -27.287 flat angles P-C4'-P energy: -22.196 tors. eta vs tors. theta energy: -49.373 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -557.977256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.977256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.460158 (E_RNA) where: Base-Base interactions energy: -405.155 where: short stacking energy: -150.841 Base-Backbone interact. energy: 0.513 local terms energy: -153.817506 where: bonds (distance) C4'-P energy: -24.110 bonds (distance) P-C4' energy: -28.556 flat angles C4'-P-C4' energy: -30.251 flat angles P-C4'-P energy: -21.297 tors. eta vs tors. theta energy: -49.603 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: 7, replica: 1 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -551.926532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.926532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.404885 (E_RNA) where: Base-Base interactions energy: -410.103 where: short stacking energy: -155.649 Base-Backbone interact. energy: -0.002 local terms energy: -142.300369 where: bonds (distance) C4'-P energy: -12.295 bonds (distance) P-C4' energy: -29.123 flat angles C4'-P-C4' energy: -28.247 flat angles P-C4'-P energy: -23.562 tors. eta vs tors. theta energy: -49.073 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: 5 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -543.861296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.861296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.082416 (E_RNA) where: Base-Base interactions energy: -410.105 where: short stacking energy: -155.907 Base-Backbone interact. energy: -0.003 local terms energy: -133.974547 where: bonds (distance) C4'-P energy: -22.845 bonds (distance) P-C4' energy: -19.278 flat angles C4'-P-C4' energy: -23.930 flat angles P-C4'-P energy: -20.027 tors. eta vs tors. theta energy: -47.894 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: 8 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -520.590862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.590862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.257684 (E_RNA) where: Base-Base interactions energy: -382.838 where: short stacking energy: -145.902 Base-Backbone interact. energy: -0.004 local terms energy: -138.415332 where: bonds (distance) C4'-P energy: -19.209 bonds (distance) P-C4' energy: -25.321 flat angles C4'-P-C4' energy: -27.955 flat angles P-C4'-P energy: -17.234 tors. eta vs tors. theta energy: -48.698 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -464.548918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.548918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.940188 (E_RNA) where: Base-Base interactions energy: -363.420 where: short stacking energy: -140.410 Base-Backbone interact. energy: -0.127 local terms energy: -134.820053 where: bonds (distance) C4'-P energy: -21.474 bonds (distance) P-C4' energy: -25.477 flat angles C4'-P-C4' energy: -27.625 flat angles P-C4'-P energy: -17.453 tors. eta vs tors. theta energy: -42.791 Dist. restrs. and SS energy: 31.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.427 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -594.017770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.017770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.389595 (E_RNA) where: Base-Base interactions energy: -432.807 where: short stacking energy: -165.100 Base-Backbone interact. energy: -0.002 local terms energy: -161.580589 where: bonds (distance) C4'-P energy: -27.771 bonds (distance) P-C4' energy: -29.891 flat angles C4'-P-C4' energy: -32.507 flat angles P-C4'-P energy: -23.872 tors. eta vs tors. theta energy: -47.539 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: 2, replica: 7 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -591.335873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.335873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.477573 (E_RNA) where: Base-Base interactions energy: -431.851 where: short stacking energy: -164.240 Base-Backbone interact. energy: -0.002 local terms energy: -159.624542 where: bonds (distance) C4'-P energy: -20.935 bonds (distance) P-C4' energy: -28.707 flat angles C4'-P-C4' energy: -34.306 flat angles P-C4'-P energy: -25.289 tors. eta vs tors. theta energy: -50.387 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -577.313726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.313726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.413723 (E_RNA) where: Base-Base interactions energy: -418.301 where: short stacking energy: -156.965 Base-Backbone interact. energy: -0.159 local terms energy: -158.953387 where: bonds (distance) C4'-P energy: -28.234 bonds (distance) P-C4' energy: -30.452 flat angles C4'-P-C4' energy: -30.126 flat angles P-C4'-P energy: -21.274 tors. eta vs tors. theta energy: -48.867 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: 322 Temperature: 1.050000 Total energy: -557.204536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.204536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.343382 (E_RNA) where: Base-Base interactions energy: -409.160 where: short stacking energy: -151.398 Base-Backbone interact. energy: -0.003 local terms energy: -149.317091 where: bonds (distance) C4'-P energy: -25.482 bonds (distance) P-C4' energy: -28.058 flat angles C4'-P-C4' energy: -30.489 flat angles P-C4'-P energy: -15.103 tors. eta vs tors. theta energy: -50.184 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.136 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -575.065374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.065374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.210293 (E_RNA) where: Base-Base interactions energy: -425.293 where: short stacking energy: -159.930 Base-Backbone interact. energy: -0.008 local terms energy: -149.908885 where: bonds (distance) C4'-P energy: -25.024 bonds (distance) P-C4' energy: -28.568 flat angles C4'-P-C4' energy: -31.485 flat angles P-C4'-P energy: -17.642 tors. eta vs tors. theta energy: -47.190 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -566.974844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.974844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.320727 (E_RNA) where: Base-Base interactions energy: -412.882 where: short stacking energy: -155.445 Base-Backbone interact. energy: -0.002 local terms energy: -154.437359 where: bonds (distance) C4'-P energy: -24.339 bonds (distance) P-C4' energy: -23.806 flat angles C4'-P-C4' energy: -30.141 flat angles P-C4'-P energy: -25.151 tors. eta vs tors. theta energy: -51.001 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -556.233817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.233817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.342768 (E_RNA) where: Base-Base interactions energy: -398.567 where: short stacking energy: -153.925 Base-Backbone interact. energy: -0.003 local terms energy: -158.773094 where: bonds (distance) C4'-P energy: -27.115 bonds (distance) P-C4' energy: -29.061 flat angles C4'-P-C4' energy: -32.939 flat angles P-C4'-P energy: -17.164 tors. eta vs tors. theta energy: -52.494 Dist. restrs. and SS energy: 1.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -556.237304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.237304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.412201 (E_RNA) where: Base-Base interactions energy: -418.626 where: short stacking energy: -162.929 Base-Backbone interact. energy: -0.006 local terms energy: -137.780450 where: bonds (distance) C4'-P energy: -25.207 bonds (distance) P-C4' energy: -23.933 flat angles C4'-P-C4' energy: -26.745 flat angles P-C4'-P energy: -13.030 tors. eta vs tors. theta energy: -48.866 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: 9, replica: 8 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -539.129557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.129557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.997429 (E_RNA) where: Base-Base interactions energy: -401.665 where: short stacking energy: -147.322 Base-Backbone interact. energy: -0.000 local terms energy: -138.536965 where: bonds (distance) C4'-P energy: -20.018 bonds (distance) P-C4' energy: -24.578 flat angles C4'-P-C4' energy: -28.474 flat angles P-C4'-P energy: -18.401 tors. eta vs tors. theta energy: -47.066 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -472.526398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.526398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.604973 (E_RNA) where: Base-Base interactions energy: -365.344 where: short stacking energy: -142.530 Base-Backbone interact. energy: -0.001 local terms energy: -136.458897 where: bonds (distance) C4'-P energy: -19.644 bonds (distance) P-C4' energy: -23.730 flat angles C4'-P-C4' energy: -26.193 flat angles P-C4'-P energy: -21.898 tors. eta vs tors. theta energy: -44.994 Dist. restrs. and SS energy: 26.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.199 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -592.507977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.507977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.715331 (E_RNA) where: Base-Base interactions energy: -430.573 where: short stacking energy: -167.775 Base-Backbone interact. energy: -0.002 local terms energy: -162.140579 where: bonds (distance) C4'-P energy: -28.095 bonds (distance) P-C4' energy: -25.375 flat angles C4'-P-C4' energy: -34.277 flat angles P-C4'-P energy: -26.137 tors. eta vs tors. theta energy: -48.256 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: 7 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -594.875658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.875658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.143744 (E_RNA) where: Base-Base interactions energy: -432.469 where: short stacking energy: -168.090 Base-Backbone interact. energy: -0.001 local terms energy: -162.673915 where: bonds (distance) C4'-P energy: -24.872 bonds (distance) P-C4' energy: -28.631 flat angles C4'-P-C4' energy: -30.967 flat angles P-C4'-P energy: -27.486 tors. eta vs tors. theta energy: -50.718 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -584.706559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.706559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.834361 (E_RNA) where: Base-Base interactions energy: -425.721 where: short stacking energy: -165.103 Base-Backbone interact. energy: -0.044 local terms energy: -159.069208 where: bonds (distance) C4'-P energy: -27.911 bonds (distance) P-C4' energy: -25.792 flat angles C4'-P-C4' energy: -33.425 flat angles P-C4'-P energy: -22.555 tors. eta vs tors. theta energy: -49.386 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: 2 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -575.008358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.008358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.232725 (E_RNA) where: Base-Base interactions energy: -410.488 where: short stacking energy: -154.867 Base-Backbone interact. energy: -0.001 local terms energy: -164.744227 where: bonds (distance) C4'-P energy: -25.974 bonds (distance) P-C4' energy: -29.993 flat angles C4'-P-C4' energy: -30.908 flat angles P-C4'-P energy: -24.741 tors. eta vs tors. theta energy: -53.128 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -561.644693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.644693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.005439 (E_RNA) where: Base-Base interactions energy: -418.474 where: short stacking energy: -153.188 Base-Backbone interact. energy: -0.002 local terms energy: -144.021030 where: bonds (distance) C4'-P energy: -20.066 bonds (distance) P-C4' energy: -25.400 flat angles C4'-P-C4' energy: -25.491 flat angles P-C4'-P energy: -21.650 tors. eta vs tors. theta energy: -51.413 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.491 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -564.769554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.769554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.890955 (E_RNA) where: Base-Base interactions energy: -424.024 where: short stacking energy: -164.351 Base-Backbone interact. energy: -0.003 local terms energy: -140.863941 where: bonds (distance) C4'-P energy: -18.655 bonds (distance) P-C4' energy: -20.047 flat angles C4'-P-C4' energy: -30.102 flat angles P-C4'-P energy: -24.250 tors. eta vs tors. theta energy: -47.810 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: 5 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -550.091002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.091002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.582892 (E_RNA) where: Base-Base interactions energy: -412.260 where: short stacking energy: -163.029 Base-Backbone interact. energy: -0.002 local terms energy: -138.320250 where: bonds (distance) C4'-P energy: -16.670 bonds (distance) P-C4' energy: -18.415 flat angles C4'-P-C4' energy: -32.161 flat angles P-C4'-P energy: -24.025 tors. eta vs tors. theta energy: -47.050 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: 8, replica: 8 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -557.734716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.734716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.934739 (E_RNA) where: Base-Base interactions energy: -404.105 where: short stacking energy: -151.852 Base-Backbone interact. energy: -0.002 local terms energy: -155.295050 where: bonds (distance) C4'-P energy: -26.193 bonds (distance) P-C4' energy: -30.910 flat angles C4'-P-C4' energy: -31.364 flat angles P-C4'-P energy: -19.597 tors. eta vs tors. theta energy: -47.231 Dist. restrs. and SS energy: 1.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.468 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -540.144015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.144015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.604361 (E_RNA) where: Base-Base interactions energy: -408.300 where: short stacking energy: -153.663 Base-Backbone interact. energy: -0.065 local terms energy: -132.239388 where: bonds (distance) C4'-P energy: -28.243 bonds (distance) P-C4' energy: -18.404 flat angles C4'-P-C4' energy: -27.265 flat angles P-C4'-P energy: -11.155 tors. eta vs tors. theta energy: -47.172 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: 10, replica: 3 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -483.394931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.394931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.138560 (E_RNA) where: Base-Base interactions energy: -364.905 where: short stacking energy: -135.006 Base-Backbone interact. energy: -0.830 local terms energy: -145.488415 where: bonds (distance) C4'-P energy: -23.468 bonds (distance) P-C4' energy: -25.569 flat angles C4'-P-C4' energy: -31.269 flat angles P-C4'-P energy: -20.039 tors. eta vs tors. theta energy: -45.143 Dist. restrs. and SS energy: 26.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.085 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -601.968471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.968471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.122593 (E_RNA) where: Base-Base interactions energy: -434.739 where: short stacking energy: -170.046 Base-Backbone interact. energy: -0.001 local terms energy: -167.383129 where: bonds (distance) C4'-P energy: -31.042 bonds (distance) P-C4' energy: -31.319 flat angles C4'-P-C4' energy: -30.544 flat angles P-C4'-P energy: -23.247 tors. eta vs tors. theta energy: -51.231 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -583.758488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.758488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.877433 (E_RNA) where: Base-Base interactions energy: -431.321 where: short stacking energy: -162.639 Base-Backbone interact. energy: -0.001 local terms energy: -152.556002 where: bonds (distance) C4'-P energy: -24.580 bonds (distance) P-C4' energy: -22.316 flat angles C4'-P-C4' energy: -31.276 flat angles P-C4'-P energy: -23.644 tors. eta vs tors. theta energy: -50.741 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -590.827960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.827960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.136381 (E_RNA) where: Base-Base interactions energy: -429.194 where: short stacking energy: -163.921 Base-Backbone interact. energy: -0.000 local terms energy: -161.941927 where: bonds (distance) C4'-P energy: -24.265 bonds (distance) P-C4' energy: -26.042 flat angles C4'-P-C4' energy: -34.092 flat angles P-C4'-P energy: -26.197 tors. eta vs tors. theta energy: -51.346 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: 9 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -572.003239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.003239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.188793 (E_RNA) where: Base-Base interactions energy: -411.560 where: short stacking energy: -157.418 Base-Backbone interact. energy: 1.523 local terms energy: -162.151610 where: bonds (distance) C4'-P energy: -23.333 bonds (distance) P-C4' energy: -28.440 flat angles C4'-P-C4' energy: -35.948 flat angles P-C4'-P energy: -23.334 tors. eta vs tors. theta energy: -51.097 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: 10 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -558.636511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.636511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.852456 (E_RNA) where: Base-Base interactions energy: -405.540 where: short stacking energy: -150.783 Base-Backbone interact. energy: -0.004 local terms energy: -153.308719 where: bonds (distance) C4'-P energy: -27.674 bonds (distance) P-C4' energy: -25.384 flat angles C4'-P-C4' energy: -29.007 flat angles P-C4'-P energy: -22.507 tors. eta vs tors. theta energy: -48.737 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: 4 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -556.294431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.294431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.841693 (E_RNA) where: Base-Base interactions energy: -406.718 where: short stacking energy: -157.816 Base-Backbone interact. energy: -0.001 local terms energy: -153.641598 where: bonds (distance) C4'-P energy: -24.459 bonds (distance) P-C4' energy: -29.102 flat angles C4'-P-C4' energy: -30.259 flat angles P-C4'-P energy: -20.193 tors. eta vs tors. theta energy: -49.630 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.519 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -558.164968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.164968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.461997 (E_RNA) where: Base-Base interactions energy: -410.354 where: short stacking energy: -156.283 Base-Backbone interact. energy: -0.007 local terms energy: -148.734974 where: bonds (distance) C4'-P energy: -27.109 bonds (distance) P-C4' energy: -29.959 flat angles C4'-P-C4' energy: -24.555 flat angles P-C4'-P energy: -18.456 tors. eta vs tors. theta energy: -48.657 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.634 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -550.121145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.121145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.862753 (E_RNA) where: Base-Base interactions energy: -401.340 where: short stacking energy: -155.483 Base-Backbone interact. energy: -0.042 local terms energy: -149.480590 where: bonds (distance) C4'-P energy: -23.349 bonds (distance) P-C4' energy: -22.726 flat angles C4'-P-C4' energy: -32.248 flat angles P-C4'-P energy: -24.277 tors. eta vs tors. theta energy: -46.880 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: 1 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -547.460313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.460313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.690156 (E_RNA) where: Base-Base interactions energy: -401.783 where: short stacking energy: -158.625 Base-Backbone interact. energy: -0.003 local terms energy: -146.903810 where: bonds (distance) C4'-P energy: -24.835 bonds (distance) P-C4' energy: -27.148 flat angles C4'-P-C4' energy: -25.840 flat angles P-C4'-P energy: -21.546 tors. eta vs tors. theta energy: -47.534 Dist. restrs. and SS energy: 1.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -477.093388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.093388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.922776 (E_RNA) where: Base-Base interactions energy: -370.839 where: short stacking energy: -142.590 Base-Backbone interact. energy: -0.303 local terms energy: -126.781378 where: bonds (distance) C4'-P energy: -17.689 bonds (distance) P-C4' energy: -22.409 flat angles C4'-P-C4' energy: -23.819 flat angles P-C4'-P energy: -16.182 tors. eta vs tors. theta energy: -46.681 Dist. restrs. and SS energy: 20.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -601.765259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.765259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.868586 (E_RNA) where: Base-Base interactions energy: -434.248 where: short stacking energy: -171.322 Base-Backbone interact. energy: -0.244 local terms energy: -167.376648 where: bonds (distance) C4'-P energy: -28.913 bonds (distance) P-C4' energy: -26.293 flat angles C4'-P-C4' energy: -35.102 flat angles P-C4'-P energy: -24.998 tors. eta vs tors. theta energy: -52.070 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -590.983965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.983965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.044563 (E_RNA) where: Base-Base interactions energy: -432.562 where: short stacking energy: -160.287 Base-Backbone interact. energy: -0.001 local terms energy: -158.481381 where: bonds (distance) C4'-P energy: -27.191 bonds (distance) P-C4' energy: -25.674 flat angles C4'-P-C4' energy: -30.517 flat angles P-C4'-P energy: -24.948 tors. eta vs tors. theta energy: -50.150 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -597.400771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.400771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.605865 (E_RNA) where: Base-Base interactions energy: -429.711 where: short stacking energy: -167.726 Base-Backbone interact. energy: -0.156 local terms energy: -167.739018 where: bonds (distance) C4'-P energy: -29.020 bonds (distance) P-C4' energy: -28.711 flat angles C4'-P-C4' energy: -33.880 flat angles P-C4'-P energy: -26.543 tors. eta vs tors. theta energy: -49.585 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: 10 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -566.198505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.198505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.838315 (E_RNA) where: Base-Base interactions energy: -415.959 where: short stacking energy: -153.877 Base-Backbone interact. energy: -0.212 local terms energy: -150.667279 where: bonds (distance) C4'-P energy: -29.212 bonds (distance) P-C4' energy: -26.048 flat angles C4'-P-C4' energy: -30.365 flat angles P-C4'-P energy: -18.667 tors. eta vs tors. theta energy: -46.375 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -570.482342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.482342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.756537 (E_RNA) where: Base-Base interactions energy: -415.660 where: short stacking energy: -157.576 Base-Backbone interact. energy: -0.013 local terms energy: -155.084065 where: bonds (distance) C4'-P energy: -21.210 bonds (distance) P-C4' energy: -28.409 flat angles C4'-P-C4' energy: -31.092 flat angles P-C4'-P energy: -23.917 tors. eta vs tors. theta energy: -50.456 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -567.598507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.598507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.979336 (E_RNA) where: Base-Base interactions energy: -421.399 where: short stacking energy: -160.943 Base-Backbone interact. energy: -0.003 local terms energy: -146.576814 where: bonds (distance) C4'-P energy: -24.252 bonds (distance) P-C4' energy: -17.688 flat angles C4'-P-C4' energy: -33.301 flat angles P-C4'-P energy: -21.468 tors. eta vs tors. theta energy: -49.868 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: 4 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -550.881192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.881192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.270518 (E_RNA) where: Base-Base interactions energy: -401.510 where: short stacking energy: -157.535 Base-Backbone interact. energy: -0.602 local terms energy: -149.158537 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -24.709 flat angles C4'-P-C4' energy: -31.157 flat angles P-C4'-P energy: -20.480 tors. eta vs tors. theta energy: -47.220 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: 8, replica: 5 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -561.138925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.138925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.198529 (E_RNA) where: Base-Base interactions energy: -405.771 where: short stacking energy: -161.908 Base-Backbone interact. energy: -0.004 local terms energy: -156.423714 where: bonds (distance) C4'-P energy: -21.593 bonds (distance) P-C4' energy: -28.612 flat angles C4'-P-C4' energy: -32.386 flat angles P-C4'-P energy: -22.961 tors. eta vs tors. theta energy: -50.872 Dist. restrs. and SS energy: 1.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -550.080414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.080414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.244349 (E_RNA) where: Base-Base interactions energy: -407.073 where: short stacking energy: -156.503 Base-Backbone interact. energy: -0.075 local terms energy: -143.096026 where: bonds (distance) C4'-P energy: -22.166 bonds (distance) P-C4' energy: -19.339 flat angles C4'-P-C4' energy: -27.419 flat angles P-C4'-P energy: -24.629 tors. eta vs tors. theta energy: -49.543 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: 10, replica: 3 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -473.082816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.082816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.847782 (E_RNA) where: Base-Base interactions energy: -363.529 where: short stacking energy: -140.303 Base-Backbone interact. energy: -0.013 local terms energy: -136.305578 where: bonds (distance) C4'-P energy: -18.049 bonds (distance) P-C4' energy: -28.794 flat angles C4'-P-C4' energy: -28.470 flat angles P-C4'-P energy: -13.791 tors. eta vs tors. theta energy: -47.201 Dist. restrs. and SS energy: 26.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -596.310586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.310586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.489084 (E_RNA) where: Base-Base interactions energy: -437.278 where: short stacking energy: -170.740 Base-Backbone interact. energy: -0.001 local terms energy: -159.209358 where: bonds (distance) C4'-P energy: -22.998 bonds (distance) P-C4' energy: -27.254 flat angles C4'-P-C4' energy: -34.132 flat angles P-C4'-P energy: -22.723 tors. eta vs tors. theta energy: -52.102 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -584.680405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.680405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.021748 (E_RNA) where: Base-Base interactions energy: -425.143 where: short stacking energy: -162.391 Base-Backbone interact. energy: -0.002 local terms energy: -159.877443 where: bonds (distance) C4'-P energy: -29.318 bonds (distance) P-C4' energy: -23.753 flat angles C4'-P-C4' energy: -31.899 flat angles P-C4'-P energy: -25.311 tors. eta vs tors. theta energy: -49.596 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: 326 Temperature: 1.000000 Total energy: -573.203194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.203194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.004603 (E_RNA) where: Base-Base interactions energy: -418.095 where: short stacking energy: -161.461 Base-Backbone interact. energy: -0.001 local terms energy: -155.908880 where: bonds (distance) C4'-P energy: -28.940 bonds (distance) P-C4' energy: -27.962 flat angles C4'-P-C4' energy: -25.112 flat angles P-C4'-P energy: -23.551 tors. eta vs tors. theta energy: -50.343 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -578.883842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.883842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.980715 (E_RNA) where: Base-Base interactions energy: -429.175 where: short stacking energy: -165.441 Base-Backbone interact. energy: -0.001 local terms energy: -149.804469 where: bonds (distance) C4'-P energy: -20.332 bonds (distance) P-C4' energy: -25.323 flat angles C4'-P-C4' energy: -26.978 flat angles P-C4'-P energy: -24.958 tors. eta vs tors. theta energy: -52.214 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: 8 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -580.660569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.660569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.854377 (E_RNA) where: Base-Base interactions energy: -419.323 where: short stacking energy: -163.738 Base-Backbone interact. energy: -0.004 local terms energy: -161.930669 where: bonds (distance) C4'-P energy: -28.765 bonds (distance) P-C4' energy: -26.845 flat angles C4'-P-C4' energy: -32.807 flat angles P-C4'-P energy: -22.841 tors. eta vs tors. theta energy: -50.673 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.403 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -556.087488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.087488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.446024 (E_RNA) where: Base-Base interactions energy: -407.846 where: short stacking energy: -155.513 Base-Backbone interact. energy: -0.003 local terms energy: -148.597327 where: bonds (distance) C4'-P energy: -24.398 bonds (distance) P-C4' energy: -22.559 flat angles C4'-P-C4' energy: -30.546 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -48.453 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -555.055586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.055586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.184862 (E_RNA) where: Base-Base interactions energy: -410.913 where: short stacking energy: -157.572 Base-Backbone interact. energy: -0.403 local terms energy: -143.869284 where: bonds (distance) C4'-P energy: -24.751 bonds (distance) P-C4' energy: -17.441 flat angles C4'-P-C4' energy: -31.308 flat angles P-C4'-P energy: -22.107 tors. eta vs tors. theta energy: -48.261 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: 326 Temperature: 1.250000 Total energy: -560.874073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.874073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.693877 (E_RNA) where: Base-Base interactions energy: -411.585 where: short stacking energy: -160.873 Base-Backbone interact. energy: -0.015 local terms energy: -150.229682 where: bonds (distance) C4'-P energy: -21.182 bonds (distance) P-C4' energy: -30.520 flat angles C4'-P-C4' energy: -28.464 flat angles P-C4'-P energy: -20.145 tors. eta vs tors. theta energy: -49.919 Dist. restrs. and SS energy: 0.820 (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: 1 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -541.356702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.356702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.025725 (E_RNA) where: Base-Base interactions energy: -403.676 where: short stacking energy: -155.183 Base-Backbone interact. energy: -0.576 local terms energy: -137.773670 where: bonds (distance) C4'-P energy: -18.325 bonds (distance) P-C4' energy: -23.549 flat angles C4'-P-C4' energy: -25.846 flat angles P-C4'-P energy: -22.285 tors. eta vs tors. theta energy: -47.769 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -486.028831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.028831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.714226 (E_RNA) where: Base-Base interactions energy: -373.345 where: short stacking energy: -150.068 Base-Backbone interact. energy: -0.006 local terms energy: -137.363722 where: bonds (distance) C4'-P energy: -20.029 bonds (distance) P-C4' energy: -24.856 flat angles C4'-P-C4' energy: -31.742 flat angles P-C4'-P energy: -16.063 tors. eta vs tors. theta energy: -44.674 Dist. restrs. and SS energy: 24.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -588.433880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.433880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.830204 (E_RNA) where: Base-Base interactions energy: -429.993 where: short stacking energy: -166.496 Base-Backbone interact. energy: -0.035 local terms energy: -158.803089 where: bonds (distance) C4'-P energy: -30.929 bonds (distance) P-C4' energy: -26.275 flat angles C4'-P-C4' energy: -31.007 flat angles P-C4'-P energy: -18.561 tors. eta vs tors. theta energy: -52.031 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -595.921563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.921563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.190666 (E_RNA) where: Base-Base interactions energy: -435.518 where: short stacking energy: -165.389 Base-Backbone interact. energy: -0.001 local terms energy: -160.671211 where: bonds (distance) C4'-P energy: -22.350 bonds (distance) P-C4' energy: -30.636 flat angles C4'-P-C4' energy: -27.947 flat angles P-C4'-P energy: -27.841 tors. eta vs tors. theta energy: -51.897 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: 327 Temperature: 1.000000 Total energy: -573.626152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.626152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.814021 (E_RNA) where: Base-Base interactions energy: -416.695 where: short stacking energy: -158.872 Base-Backbone interact. energy: -0.008 local terms energy: -157.110393 where: bonds (distance) C4'-P energy: -25.647 bonds (distance) P-C4' energy: -27.560 flat angles C4'-P-C4' energy: -32.888 flat angles P-C4'-P energy: -23.427 tors. eta vs tors. theta energy: -47.589 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: 8 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -578.986090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.986090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.287749 (E_RNA) where: Base-Base interactions energy: -425.297 where: short stacking energy: -161.019 Base-Backbone interact. energy: -0.002 local terms energy: -153.988214 where: bonds (distance) C4'-P energy: -24.690 bonds (distance) P-C4' energy: -24.973 flat angles C4'-P-C4' energy: -31.197 flat angles P-C4'-P energy: -22.140 tors. eta vs tors. theta energy: -50.988 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: 5, replica: 2 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -578.293328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.293328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.484064 (E_RNA) where: Base-Base interactions energy: -427.389 where: short stacking energy: -168.367 Base-Backbone interact. energy: -0.001 local terms energy: -151.093426 where: bonds (distance) C4'-P energy: -28.243 bonds (distance) P-C4' energy: -23.565 flat angles C4'-P-C4' energy: -30.778 flat angles P-C4'-P energy: -17.561 tors. eta vs tors. theta energy: -50.947 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -563.511883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.511883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.906575 (E_RNA) where: Base-Base interactions energy: -408.390 where: short stacking energy: -155.274 Base-Backbone interact. energy: -0.003 local terms energy: -155.513603 where: bonds (distance) C4'-P energy: -29.533 bonds (distance) P-C4' energy: -23.592 flat angles C4'-P-C4' energy: -29.850 flat angles P-C4'-P energy: -23.472 tors. eta vs tors. theta energy: -49.068 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -560.661919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.661919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.927608 (E_RNA) where: Base-Base interactions energy: -408.873 where: short stacking energy: -153.483 Base-Backbone interact. energy: -0.003 local terms energy: -152.051043 where: bonds (distance) C4'-P energy: -24.872 bonds (distance) P-C4' energy: -26.293 flat angles C4'-P-C4' energy: -31.826 flat angles P-C4'-P energy: -17.872 tors. eta vs tors. theta energy: -51.188 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -545.830277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.830277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.435159 (E_RNA) where: Base-Base interactions energy: -398.082 where: short stacking energy: -155.920 Base-Backbone interact. energy: -0.000 local terms energy: -148.352744 where: bonds (distance) C4'-P energy: -22.857 bonds (distance) P-C4' energy: -20.602 flat angles C4'-P-C4' energy: -30.935 flat angles P-C4'-P energy: -26.954 tors. eta vs tors. theta energy: -47.006 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -542.826992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.826992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.537895 (E_RNA) where: Base-Base interactions energy: -407.618 where: short stacking energy: -161.372 Base-Backbone interact. energy: -0.159 local terms energy: -135.760593 where: bonds (distance) C4'-P energy: -22.867 bonds (distance) P-C4' energy: -25.028 flat angles C4'-P-C4' energy: -22.879 flat angles P-C4'-P energy: -18.338 tors. eta vs tors. theta energy: -46.649 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: 10, replica: 3 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -476.224649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.224649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.080353 (E_RNA) where: Base-Base interactions energy: -368.129 where: short stacking energy: -145.388 Base-Backbone interact. energy: -0.231 local terms energy: -134.720237 where: bonds (distance) C4'-P energy: -21.073 bonds (distance) P-C4' energy: -19.563 flat angles C4'-P-C4' energy: -31.081 flat angles P-C4'-P energy: -20.529 tors. eta vs tors. theta energy: -42.474 Dist. restrs. and SS energy: 26.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -605.778394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.778394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.844510 (E_RNA) where: Base-Base interactions energy: -444.064 where: short stacking energy: -169.675 Base-Backbone interact. energy: -0.000 local terms energy: -161.780336 where: bonds (distance) C4'-P energy: -28.194 bonds (distance) P-C4' energy: -26.972 flat angles C4'-P-C4' energy: -32.318 flat angles P-C4'-P energy: -24.727 tors. eta vs tors. theta energy: -49.570 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -588.342418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.342418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.566966 (E_RNA) where: Base-Base interactions energy: -425.557 where: short stacking energy: -167.144 Base-Backbone interact. energy: -0.003 local terms energy: -163.006512 where: bonds (distance) C4'-P energy: -25.602 bonds (distance) P-C4' energy: -31.030 flat angles C4'-P-C4' energy: -33.883 flat angles P-C4'-P energy: -23.607 tors. eta vs tors. theta energy: -48.884 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: 328 Temperature: 1.000000 Total energy: -587.954486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.954486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.280031 (E_RNA) where: Base-Base interactions energy: -425.786 where: short stacking energy: -162.411 Base-Backbone interact. energy: -0.041 local terms energy: -162.452408 where: bonds (distance) C4'-P energy: -22.697 bonds (distance) P-C4' energy: -30.796 flat angles C4'-P-C4' energy: -33.096 flat angles P-C4'-P energy: -24.796 tors. eta vs tors. theta energy: -51.067 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -563.338533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.338533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.725283 (E_RNA) where: Base-Base interactions energy: -416.651 where: short stacking energy: -161.864 Base-Backbone interact. energy: -0.003 local terms energy: -147.070812 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -26.818 flat angles C4'-P-C4' energy: -24.414 flat angles P-C4'-P energy: -22.413 tors. eta vs tors. theta energy: -49.099 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: 5 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -561.008558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.008558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.493153 (E_RNA) where: Base-Base interactions energy: -416.259 where: short stacking energy: -157.503 Base-Backbone interact. energy: -0.002 local terms energy: -145.232356 where: bonds (distance) C4'-P energy: -22.899 bonds (distance) P-C4' energy: -23.142 flat angles C4'-P-C4' energy: -29.565 flat angles P-C4'-P energy: -21.825 tors. eta vs tors. theta energy: -47.802 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: 2 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -558.771973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.771973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.891337 (E_RNA) where: Base-Base interactions energy: -412.256 where: short stacking energy: -156.556 Base-Backbone interact. energy: -0.284 local terms energy: -146.350649 where: bonds (distance) C4'-P energy: -24.787 bonds (distance) P-C4' energy: -26.492 flat angles C4'-P-C4' energy: -27.772 flat angles P-C4'-P energy: -20.648 tors. eta vs tors. theta energy: -46.651 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -559.969451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.969451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.264814 (E_RNA) where: Base-Base interactions energy: -410.733 where: short stacking energy: -156.602 Base-Backbone interact. energy: -0.001 local terms energy: -149.531495 where: bonds (distance) C4'-P energy: -26.481 bonds (distance) P-C4' energy: -18.206 flat angles C4'-P-C4' energy: -32.311 flat angles P-C4'-P energy: -25.215 tors. eta vs tors. theta energy: -47.318 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: 4 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -570.485111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.485111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.907589 (E_RNA) where: Base-Base interactions energy: -413.409 where: short stacking energy: -153.780 Base-Backbone interact. energy: -0.000 local terms energy: -157.498097 where: bonds (distance) C4'-P energy: -31.680 bonds (distance) P-C4' energy: -24.861 flat angles C4'-P-C4' energy: -26.505 flat angles P-C4'-P energy: -25.906 tors. eta vs tors. theta energy: -48.546 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -473.634443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.634443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.505621 (E_RNA) where: Base-Base interactions energy: -370.122 where: short stacking energy: -143.517 Base-Backbone interact. energy: 1.196 local terms energy: -130.329896 where: bonds (distance) C4'-P energy: -17.009 bonds (distance) P-C4' energy: -22.472 flat angles C4'-P-C4' energy: -30.067 flat angles P-C4'-P energy: -15.666 tors. eta vs tors. theta energy: -45.116 Dist. restrs. and SS energy: 24.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.750 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -526.440016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.440016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.025376 (E_RNA) where: Base-Base interactions energy: -389.993 where: short stacking energy: -143.306 Base-Backbone interact. energy: -0.005 local terms energy: -137.027947 where: bonds (distance) C4'-P energy: -20.912 bonds (distance) P-C4' energy: -26.485 flat angles C4'-P-C4' energy: -29.891 flat angles P-C4'-P energy: -17.630 tors. eta vs tors. theta energy: -42.110 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: 329 Temperature: 0.900000 Total energy: -588.613264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.613264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.828708 (E_RNA) where: Base-Base interactions energy: -422.866 where: short stacking energy: -164.645 Base-Backbone interact. energy: -0.001 local terms energy: -165.961618 where: bonds (distance) C4'-P energy: -26.180 bonds (distance) P-C4' energy: -30.425 flat angles C4'-P-C4' energy: -30.148 flat angles P-C4'-P energy: -27.455 tors. eta vs tors. theta energy: -51.753 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: 7 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -584.976762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.976762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.128512 (E_RNA) where: Base-Base interactions energy: -420.564 where: short stacking energy: -158.185 Base-Backbone interact. energy: -0.042 local terms energy: -164.521903 where: bonds (distance) C4'-P energy: -27.430 bonds (distance) P-C4' energy: -30.408 flat angles C4'-P-C4' energy: -31.875 flat angles P-C4'-P energy: -25.319 tors. eta vs tors. theta energy: -49.490 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: 8 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -577.241719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.241719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.553722 (E_RNA) where: Base-Base interactions energy: -418.521 where: short stacking energy: -159.937 Base-Backbone interact. energy: -0.002 local terms energy: -159.979167 where: bonds (distance) C4'-P energy: -29.442 bonds (distance) P-C4' energy: -26.079 flat angles C4'-P-C4' energy: -32.282 flat angles P-C4'-P energy: -24.668 tors. eta vs tors. theta energy: -47.507 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.949 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -555.791555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.791555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.991481 (E_RNA) where: Base-Base interactions energy: -418.165 where: short stacking energy: -156.443 Base-Backbone interact. energy: -0.085 local terms energy: -137.741906 where: bonds (distance) C4'-P energy: -22.026 bonds (distance) P-C4' energy: -26.365 flat angles C4'-P-C4' energy: -28.351 flat angles P-C4'-P energy: -14.676 tors. eta vs tors. theta energy: -46.324 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: 5 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -568.567597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.567597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.985944 (E_RNA) where: Base-Base interactions energy: -414.602 where: short stacking energy: -160.791 Base-Backbone interact. energy: -0.001 local terms energy: -154.382955 where: bonds (distance) C4'-P energy: -20.966 bonds (distance) P-C4' energy: -27.683 flat angles C4'-P-C4' energy: -34.812 flat angles P-C4'-P energy: -22.633 tors. eta vs tors. theta energy: -48.290 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -555.905100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.905100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.500531 (E_RNA) where: Base-Base interactions energy: -402.942 where: short stacking energy: -150.934 Base-Backbone interact. energy: -0.001 local terms energy: -153.557152 where: bonds (distance) C4'-P energy: -27.885 bonds (distance) P-C4' energy: -23.995 flat angles C4'-P-C4' energy: -30.566 flat angles P-C4'-P energy: -24.619 tors. eta vs tors. theta energy: -46.492 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: 7, replica: 9 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -549.388065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.388065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.571854 (E_RNA) where: Base-Base interactions energy: -400.198 where: short stacking energy: -149.807 Base-Backbone interact. energy: -0.157 local terms energy: -149.217301 where: bonds (distance) C4'-P energy: -25.010 bonds (distance) P-C4' energy: -27.080 flat angles C4'-P-C4' energy: -29.564 flat angles P-C4'-P energy: -19.840 tors. eta vs tors. theta energy: -47.724 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -557.196442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.196442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.283626 (E_RNA) where: Base-Base interactions energy: -418.291 where: short stacking energy: -161.569 Base-Backbone interact. energy: -0.156 local terms energy: -138.836360 where: bonds (distance) C4'-P energy: -20.385 bonds (distance) P-C4' energy: -19.393 flat angles C4'-P-C4' energy: -27.865 flat angles P-C4'-P energy: -22.827 tors. eta vs tors. theta energy: -48.366 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -509.812741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.812741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.725078 (E_RNA) where: Base-Base interactions energy: -379.208 where: short stacking energy: -149.876 Base-Backbone interact. energy: -0.002 local terms energy: -159.285147 where: bonds (distance) C4'-P energy: -23.059 bonds (distance) P-C4' energy: -34.529 flat angles C4'-P-C4' energy: -30.867 flat angles P-C4'-P energy: -22.891 tors. eta vs tors. theta energy: -47.940 Dist. restrs. and SS energy: 27.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.770 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -530.819307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.819307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.405704 (E_RNA) where: Base-Base interactions energy: -390.039 where: short stacking energy: -144.590 Base-Backbone interact. energy: -0.123 local terms energy: -141.243031 where: bonds (distance) C4'-P energy: -23.249 bonds (distance) P-C4' energy: -20.848 flat angles C4'-P-C4' energy: -31.443 flat angles P-C4'-P energy: -18.208 tors. eta vs tors. theta energy: -47.495 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: 1, replica: 7 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -593.385280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.385280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.733874 (E_RNA) where: Base-Base interactions energy: -429.701 where: short stacking energy: -164.099 Base-Backbone interact. energy: -0.015 local terms energy: -164.017146 where: bonds (distance) C4'-P energy: -28.115 bonds (distance) P-C4' energy: -26.017 flat angles C4'-P-C4' energy: -32.939 flat angles P-C4'-P energy: -25.114 tors. eta vs tors. theta energy: -51.833 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -584.557875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.557875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.777209 (E_RNA) where: Base-Base interactions energy: -423.763 where: short stacking energy: -162.631 Base-Backbone interact. energy: -0.001 local terms energy: -161.013649 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -28.284 flat angles C4'-P-C4' energy: -31.016 flat angles P-C4'-P energy: -21.448 tors. eta vs tors. theta energy: -48.204 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -557.915477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.915477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.445651 (E_RNA) where: Base-Base interactions energy: -409.864 where: short stacking energy: -151.628 Base-Backbone interact. energy: -0.007 local terms energy: -148.574923 where: bonds (distance) C4'-P energy: -23.192 bonds (distance) P-C4' energy: -22.481 flat angles C4'-P-C4' energy: -30.581 flat angles P-C4'-P energy: -25.225 tors. eta vs tors. theta energy: -47.096 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: 4, replica: 8 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -577.228680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.228680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.343066 (E_RNA) where: Base-Base interactions energy: -426.676 where: short stacking energy: -163.723 Base-Backbone interact. energy: -0.535 local terms energy: -150.841780 where: bonds (distance) C4'-P energy: -24.901 bonds (distance) P-C4' energy: -22.180 flat angles C4'-P-C4' energy: -30.055 flat angles P-C4'-P energy: -23.354 tors. eta vs tors. theta energy: -50.351 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.710 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -569.044271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.044271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.241307 (E_RNA) where: Base-Base interactions energy: -419.609 where: short stacking energy: -158.772 Base-Backbone interact. energy: -0.001 local terms energy: -149.630918 where: bonds (distance) C4'-P energy: -23.249 bonds (distance) P-C4' energy: -25.640 flat angles C4'-P-C4' energy: -28.809 flat angles P-C4'-P energy: -24.517 tors. eta vs tors. theta energy: -47.416 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -570.206870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.206870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.475564 (E_RNA) where: Base-Base interactions energy: -416.515 where: short stacking energy: -159.564 Base-Backbone interact. energy: -0.122 local terms energy: -153.838212 where: bonds (distance) C4'-P energy: -24.547 bonds (distance) P-C4' energy: -26.098 flat angles C4'-P-C4' energy: -30.257 flat angles P-C4'-P energy: -24.537 tors. eta vs tors. theta energy: -48.400 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -563.837765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.837765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.191639 (E_RNA) where: Base-Base interactions energy: -406.446 where: short stacking energy: -155.149 Base-Backbone interact. energy: -0.001 local terms energy: -157.744416 where: bonds (distance) C4'-P energy: -27.738 bonds (distance) P-C4' energy: -25.629 flat angles C4'-P-C4' energy: -33.634 flat angles P-C4'-P energy: -21.885 tors. eta vs tors. theta energy: -48.859 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: 9 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -555.113766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.113766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.603464 (E_RNA) where: Base-Base interactions energy: -406.184 where: short stacking energy: -154.256 Base-Backbone interact. energy: -0.000 local terms energy: -149.418857 where: bonds (distance) C4'-P energy: -21.454 bonds (distance) P-C4' energy: -24.740 flat angles C4'-P-C4' energy: -31.322 flat angles P-C4'-P energy: -21.351 tors. eta vs tors. theta energy: -50.552 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -482.289625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.289625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.983799 (E_RNA) where: Base-Base interactions energy: -374.038 where: short stacking energy: -152.618 Base-Backbone interact. energy: -0.003 local terms energy: -136.278381 where: bonds (distance) C4'-P energy: -18.202 bonds (distance) P-C4' energy: -27.872 flat angles C4'-P-C4' energy: -30.347 flat angles P-C4'-P energy: -13.900 tors. eta vs tors. theta energy: -45.957 Dist. restrs. and SS energy: 27.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.336 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -517.618050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.618050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.444828 (E_RNA) where: Base-Base interactions energy: -396.790 where: short stacking energy: -154.372 Base-Backbone interact. energy: -0.009 local terms energy: -121.645649 where: bonds (distance) C4'-P energy: -20.287 bonds (distance) P-C4' energy: -14.936 flat angles C4'-P-C4' energy: -27.760 flat angles P-C4'-P energy: -12.413 tors. eta vs tors. theta energy: -46.251 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: 1, replica: 7 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -605.306461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.306461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.485908 (E_RNA) where: Base-Base interactions energy: -436.223 where: short stacking energy: -165.734 Base-Backbone interact. energy: -0.000 local terms energy: -169.262311 where: bonds (distance) C4'-P energy: -28.355 bonds (distance) P-C4' energy: -31.848 flat angles C4'-P-C4' energy: -33.683 flat angles P-C4'-P energy: -27.579 tors. eta vs tors. theta energy: -47.798 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: 6 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -583.947266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.947266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.324340 (E_RNA) where: Base-Base interactions energy: -423.552 where: short stacking energy: -160.099 Base-Backbone interact. energy: -0.589 local terms energy: -160.183460 where: bonds (distance) C4'-P energy: -30.731 bonds (distance) P-C4' energy: -30.922 flat angles C4'-P-C4' energy: -28.376 flat angles P-C4'-P energy: -20.680 tors. eta vs tors. theta energy: -49.474 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -569.111979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.111979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.218090 (E_RNA) where: Base-Base interactions energy: -411.103 where: short stacking energy: -154.413 Base-Backbone interact. energy: -0.056 local terms energy: -158.059288 where: bonds (distance) C4'-P energy: -23.405 bonds (distance) P-C4' energy: -32.874 flat angles C4'-P-C4' energy: -30.727 flat angles P-C4'-P energy: -23.148 tors. eta vs tors. theta energy: -47.906 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: 2 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -575.618037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.618037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.900913 (E_RNA) where: Base-Base interactions energy: -418.991 where: short stacking energy: -157.266 Base-Backbone interact. energy: -0.003 local terms energy: -156.906935 where: bonds (distance) C4'-P energy: -27.593 bonds (distance) P-C4' energy: -30.551 flat angles C4'-P-C4' energy: -26.808 flat angles P-C4'-P energy: -23.073 tors. eta vs tors. theta energy: -48.882 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: 8 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -580.974953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.974953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.345924 (E_RNA) where: Base-Base interactions energy: -420.761 where: short stacking energy: -162.355 Base-Backbone interact. energy: -0.004 local terms energy: -160.943004 where: bonds (distance) C4'-P energy: -22.520 bonds (distance) P-C4' energy: -31.677 flat angles C4'-P-C4' energy: -29.858 flat angles P-C4'-P energy: -24.948 tors. eta vs tors. theta energy: -51.940 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.361 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -558.683313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.683313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.247837 (E_RNA) where: Base-Base interactions energy: -409.083 where: short stacking energy: -157.096 Base-Backbone interact. energy: -0.001 local terms energy: -150.164196 where: bonds (distance) C4'-P energy: -22.550 bonds (distance) P-C4' energy: -27.298 flat angles C4'-P-C4' energy: -31.985 flat angles P-C4'-P energy: -20.444 tors. eta vs tors. theta energy: -47.887 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: 4 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -553.360345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.360345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.519359 (E_RNA) where: Base-Base interactions energy: -413.453 where: short stacking energy: -159.110 Base-Backbone interact. energy: -0.000 local terms energy: -140.066198 where: bonds (distance) C4'-P energy: -16.938 bonds (distance) P-C4' energy: -17.170 flat angles C4'-P-C4' energy: -33.380 flat angles P-C4'-P energy: -22.313 tors. eta vs tors. theta energy: -50.265 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -485.833774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.833774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.357442 (E_RNA) where: Base-Base interactions energy: -369.038 where: short stacking energy: -137.531 Base-Backbone interact. energy: -0.599 local terms energy: -144.721074 where: bonds (distance) C4'-P energy: -24.755 bonds (distance) P-C4' energy: -27.273 flat angles C4'-P-C4' energy: -29.525 flat angles P-C4'-P energy: -19.695 tors. eta vs tors. theta energy: -43.472 Dist. restrs. and SS energy: 28.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -552.827599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.827599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.932530 (E_RNA) where: Base-Base interactions energy: -418.511 where: short stacking energy: -161.033 Base-Backbone interact. energy: -0.002 local terms energy: -134.419642 where: bonds (distance) C4'-P energy: -21.585 bonds (distance) P-C4' energy: -20.227 flat angles C4'-P-C4' energy: -23.422 flat angles P-C4'-P energy: -23.704 tors. eta vs tors. theta energy: -45.482 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: 10, replica: 1 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -509.566398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.566398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.982100 (E_RNA) where: Base-Base interactions energy: -389.192 where: short stacking energy: -151.292 Base-Backbone interact. energy: -0.005 local terms energy: -120.784488 where: bonds (distance) C4'-P energy: -16.678 bonds (distance) P-C4' energy: -20.250 flat angles C4'-P-C4' energy: -20.030 flat angles P-C4'-P energy: -16.756 tors. eta vs tors. theta energy: -47.069 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: 6 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -594.724170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.724170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.886299 (E_RNA) where: Base-Base interactions energy: -431.813 where: short stacking energy: -168.554 Base-Backbone interact. energy: -0.001 local terms energy: -163.072402 where: bonds (distance) C4'-P energy: -22.448 bonds (distance) P-C4' energy: -31.239 flat angles C4'-P-C4' energy: -32.462 flat angles P-C4'-P energy: -26.184 tors. eta vs tors. theta energy: -50.740 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: 7 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -591.039836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.039836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.388112 (E_RNA) where: Base-Base interactions energy: -434.644 where: short stacking energy: -169.942 Base-Backbone interact. energy: -0.000 local terms energy: -156.743922 where: bonds (distance) C4'-P energy: -19.147 bonds (distance) P-C4' energy: -28.503 flat angles C4'-P-C4' energy: -31.881 flat angles P-C4'-P energy: -26.854 tors. eta vs tors. theta energy: -50.358 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: 3, replica: 2 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -589.726315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.726315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.142688 (E_RNA) where: Base-Base interactions energy: -428.731 where: short stacking energy: -164.249 Base-Backbone interact. energy: 0.116 local terms energy: -161.527766 where: bonds (distance) C4'-P energy: -28.525 bonds (distance) P-C4' energy: -27.769 flat angles C4'-P-C4' energy: -32.348 flat angles P-C4'-P energy: -24.566 tors. eta vs tors. theta energy: -48.320 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: 10 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -560.103250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.103250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.122080 (E_RNA) where: Base-Base interactions energy: -415.265 where: short stacking energy: -162.378 Base-Backbone interact. energy: -0.008 local terms energy: -144.849850 where: bonds (distance) C4'-P energy: -26.856 bonds (distance) P-C4' energy: -23.417 flat angles C4'-P-C4' energy: -28.707 flat angles P-C4'-P energy: -19.747 tors. eta vs tors. theta energy: -46.123 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -574.319440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.319440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.443644 (E_RNA) where: Base-Base interactions energy: -425.898 where: short stacking energy: -159.450 Base-Backbone interact. energy: -0.001 local terms energy: -148.545360 where: bonds (distance) C4'-P energy: -18.832 bonds (distance) P-C4' energy: -24.512 flat angles C4'-P-C4' energy: -30.838 flat angles P-C4'-P energy: -25.313 tors. eta vs tors. theta energy: -49.050 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -563.667868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.667868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.940353 (E_RNA) where: Base-Base interactions energy: -416.007 where: short stacking energy: -156.390 Base-Backbone interact. energy: -0.001 local terms energy: -148.278114 where: bonds (distance) C4'-P energy: -25.260 bonds (distance) P-C4' energy: -26.497 flat angles C4'-P-C4' energy: -28.711 flat angles P-C4'-P energy: -18.930 tors. eta vs tors. theta energy: -48.881 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.345 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -559.709816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.709816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.589077 (E_RNA) where: Base-Base interactions energy: -411.956 where: short stacking energy: -158.321 Base-Backbone interact. energy: -0.284 local terms energy: -148.348730 where: bonds (distance) C4'-P energy: -21.512 bonds (distance) P-C4' energy: -28.967 flat angles C4'-P-C4' energy: -28.742 flat angles P-C4'-P energy: -18.784 tors. eta vs tors. theta energy: -50.343 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -492.230719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.230719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.550433 (E_RNA) where: Base-Base interactions energy: -375.317 where: short stacking energy: -153.354 Base-Backbone interact. energy: -0.533 local terms energy: -144.235966 where: bonds (distance) C4'-P energy: -26.292 bonds (distance) P-C4' energy: -27.199 flat angles C4'-P-C4' energy: -26.956 flat angles P-C4'-P energy: -15.873 tors. eta vs tors. theta energy: -47.915 Dist. restrs. and SS energy: 27.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.536 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -537.844695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.844695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.158868 (E_RNA) where: Base-Base interactions energy: -397.194 where: short stacking energy: -151.882 Base-Backbone interact. energy: -0.156 local terms energy: -140.809044 where: bonds (distance) C4'-P energy: -21.590 bonds (distance) P-C4' energy: -18.212 flat angles C4'-P-C4' energy: -30.143 flat angles P-C4'-P energy: -21.717 tors. eta vs tors. theta energy: -49.147 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -544.195230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.195230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.458984 (E_RNA) where: Base-Base interactions energy: -405.579 where: short stacking energy: -154.027 Base-Backbone interact. energy: -0.019 local terms energy: -138.861201 where: bonds (distance) C4'-P energy: -22.426 bonds (distance) P-C4' energy: -21.435 flat angles C4'-P-C4' energy: -30.484 flat angles P-C4'-P energy: -18.027 tors. eta vs tors. theta energy: -46.488 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: 1, replica: 6 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -601.783795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.783795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.258261 (E_RNA) where: Base-Base interactions energy: -429.071 where: short stacking energy: -168.094 Base-Backbone interact. energy: -0.003 local terms energy: -173.184949 where: bonds (distance) C4'-P energy: -31.555 bonds (distance) P-C4' energy: -31.840 flat angles C4'-P-C4' energy: -35.863 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: -50.690 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -593.179315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.179315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.430316 (E_RNA) where: Base-Base interactions energy: -428.520 where: short stacking energy: -165.993 Base-Backbone interact. energy: -0.001 local terms energy: -164.909965 where: bonds (distance) C4'-P energy: -23.196 bonds (distance) P-C4' energy: -33.704 flat angles C4'-P-C4' energy: -31.380 flat angles P-C4'-P energy: -27.042 tors. eta vs tors. theta energy: -49.588 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: 333 Temperature: 1.000000 Total energy: -584.560135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.560135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.805312 (E_RNA) where: Base-Base interactions energy: -424.358 where: short stacking energy: -161.990 Base-Backbone interact. energy: -0.020 local terms energy: -160.427795 where: bonds (distance) C4'-P energy: -27.453 bonds (distance) P-C4' energy: -27.809 flat angles C4'-P-C4' energy: -32.651 flat angles P-C4'-P energy: -21.792 tors. eta vs tors. theta energy: -50.722 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: 5 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -567.367201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.367201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.570252 (E_RNA) where: Base-Base interactions energy: -422.931 where: short stacking energy: -161.280 Base-Backbone interact. energy: -0.575 local terms energy: -144.063869 where: bonds (distance) C4'-P energy: -18.328 bonds (distance) P-C4' energy: -23.905 flat angles C4'-P-C4' energy: -32.619 flat angles P-C4'-P energy: -24.547 tors. eta vs tors. theta energy: -44.665 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -547.654980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.654980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.720406 (E_RNA) where: Base-Base interactions energy: -418.003 where: short stacking energy: -156.424 Base-Backbone interact. energy: -0.003 local terms energy: -129.714560 where: bonds (distance) C4'-P energy: -13.772 bonds (distance) P-C4' energy: -23.681 flat angles C4'-P-C4' energy: -24.782 flat angles P-C4'-P energy: -20.126 tors. eta vs tors. theta energy: -47.353 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: 8 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -555.889318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.889318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.012065 (E_RNA) where: Base-Base interactions energy: -409.845 where: short stacking energy: -158.683 Base-Backbone interact. energy: -0.001 local terms energy: -146.166419 where: bonds (distance) C4'-P energy: -20.361 bonds (distance) P-C4' energy: -26.067 flat angles C4'-P-C4' energy: -29.644 flat angles P-C4'-P energy: -20.122 tors. eta vs tors. theta energy: -49.972 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: 7, replica: 4 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -548.834815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.834815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.238982 (E_RNA) where: Base-Base interactions energy: -397.283 where: short stacking energy: -150.377 Base-Backbone interact. energy: -0.006 local terms energy: -151.950309 where: bonds (distance) C4'-P energy: -21.081 bonds (distance) P-C4' energy: -29.703 flat angles C4'-P-C4' energy: -32.483 flat angles P-C4'-P energy: -22.102 tors. eta vs tors. theta energy: -46.582 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: 8, replica: 9 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -541.609050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.609050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.262157 (E_RNA) where: Base-Base interactions energy: -403.765 where: short stacking energy: -155.089 Base-Backbone interact. energy: -0.008 local terms energy: -138.489569 where: bonds (distance) C4'-P energy: -20.629 bonds (distance) P-C4' energy: -21.965 flat angles C4'-P-C4' energy: -25.959 flat angles P-C4'-P energy: -21.803 tors. eta vs tors. theta energy: -48.134 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -478.930219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.930219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.346535 (E_RNA) where: Base-Base interactions energy: -362.889 where: short stacking energy: -135.341 Base-Backbone interact. energy: -0.006 local terms energy: -143.088851 where: bonds (distance) C4'-P energy: -20.310 bonds (distance) P-C4' energy: -31.477 flat angles C4'-P-C4' energy: -26.776 flat angles P-C4'-P energy: -20.375 tors. eta vs tors. theta energy: -44.151 Dist. restrs. and SS energy: 26.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.637 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -532.939038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.939038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.014899 (E_RNA) where: Base-Base interactions energy: -398.271 where: short stacking energy: -151.670 Base-Backbone interact. energy: -0.002 local terms energy: -134.741168 where: bonds (distance) C4'-P energy: -18.991 bonds (distance) P-C4' energy: -23.759 flat angles C4'-P-C4' energy: -20.855 flat angles P-C4'-P energy: -19.953 tors. eta vs tors. theta energy: -51.184 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: 1, replica: 2 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -594.291331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.291331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.385508 (E_RNA) where: Base-Base interactions energy: -431.482 where: short stacking energy: -162.400 Base-Backbone interact. energy: -0.001 local terms energy: -162.902307 where: bonds (distance) C4'-P energy: -22.427 bonds (distance) P-C4' energy: -32.109 flat angles C4'-P-C4' energy: -30.248 flat angles P-C4'-P energy: -26.666 tors. eta vs tors. theta energy: -51.453 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: 334 Temperature: 0.950000 Total energy: -594.040307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.040307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.264814 (E_RNA) where: Base-Base interactions energy: -426.796 where: short stacking energy: -160.415 Base-Backbone interact. energy: -0.000 local terms energy: -167.468010 where: bonds (distance) C4'-P energy: -25.818 bonds (distance) P-C4' energy: -31.879 flat angles C4'-P-C4' energy: -35.941 flat angles P-C4'-P energy: -25.217 tors. eta vs tors. theta energy: -48.613 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: 7 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -584.566419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.566419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.734106 (E_RNA) where: Base-Base interactions energy: -426.415 where: short stacking energy: -168.182 Base-Backbone interact. energy: -0.000 local terms energy: -158.318684 where: bonds (distance) C4'-P energy: -29.104 bonds (distance) P-C4' energy: -24.780 flat angles C4'-P-C4' energy: -28.236 flat angles P-C4'-P energy: -25.610 tors. eta vs tors. theta energy: -50.588 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -564.147151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.147151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.760720 (E_RNA) where: Base-Base interactions energy: -412.439 where: short stacking energy: -161.714 Base-Backbone interact. energy: -0.043 local terms energy: -152.278555 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -23.821 flat angles C4'-P-C4' energy: -30.500 flat angles P-C4'-P energy: -23.383 tors. eta vs tors. theta energy: -48.263 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -566.517216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.517216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.979955 (E_RNA) where: Base-Base interactions energy: -414.858 where: short stacking energy: -157.799 Base-Backbone interact. energy: -0.003 local terms energy: -153.606763 where: bonds (distance) C4'-P energy: -28.603 bonds (distance) P-C4' energy: -22.446 flat angles C4'-P-C4' energy: -28.754 flat angles P-C4'-P energy: -23.256 tors. eta vs tors. theta energy: -50.548 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.488 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -562.398047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.398047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.686643 (E_RNA) where: Base-Base interactions energy: -405.942 where: short stacking energy: -155.663 Base-Backbone interact. energy: -0.000 local terms energy: -156.744510 where: bonds (distance) C4'-P energy: -22.384 bonds (distance) P-C4' energy: -33.092 flat angles C4'-P-C4' energy: -31.243 flat angles P-C4'-P energy: -22.054 tors. eta vs tors. theta energy: -47.971 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -549.002894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.002894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.196854 (E_RNA) where: Base-Base interactions energy: -403.755 where: short stacking energy: -147.911 Base-Backbone interact. energy: -0.002 local terms energy: -145.439612 where: bonds (distance) C4'-P energy: -14.234 bonds (distance) P-C4' energy: -30.532 flat angles C4'-P-C4' energy: -31.504 flat angles P-C4'-P energy: -20.884 tors. eta vs tors. theta energy: -48.285 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: 9 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -537.288108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.288108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.867156 (E_RNA) where: Base-Base interactions energy: -399.165 where: short stacking energy: -158.137 Base-Backbone interact. energy: -0.631 local terms energy: -138.070798 where: bonds (distance) C4'-P energy: -21.560 bonds (distance) P-C4' energy: -21.544 flat angles C4'-P-C4' energy: -29.758 flat angles P-C4'-P energy: -16.578 tors. eta vs tors. theta energy: -48.630 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: 9, replica: 1 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -537.523672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.523672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.228175 (E_RNA) where: Base-Base interactions energy: -402.263 where: short stacking energy: -158.199 Base-Backbone interact. energy: -0.001 local terms energy: -137.980813 where: bonds (distance) C4'-P energy: -18.726 bonds (distance) P-C4' energy: -17.038 flat angles C4'-P-C4' energy: -31.548 flat angles P-C4'-P energy: -21.551 tors. eta vs tors. theta energy: -49.118 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.017 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -474.346771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.346771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.698994 (E_RNA) where: Base-Base interactions energy: -365.374 where: short stacking energy: -154.682 Base-Backbone interact. energy: -0.341 local terms energy: -134.309525 where: bonds (distance) C4'-P energy: -21.946 bonds (distance) P-C4' energy: -14.149 flat angles C4'-P-C4' energy: -32.258 flat angles P-C4'-P energy: -19.907 tors. eta vs tors. theta energy: -46.050 Dist. restrs. and SS energy: 25.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.326 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -603.213128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.213128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.401965 (E_RNA) where: Base-Base interactions energy: -437.259 where: short stacking energy: -167.609 Base-Backbone interact. energy: -0.001 local terms energy: -166.141807 where: bonds (distance) C4'-P energy: -21.742 bonds (distance) P-C4' energy: -33.842 flat angles C4'-P-C4' energy: -34.191 flat angles P-C4'-P energy: -26.033 tors. eta vs tors. theta energy: -50.333 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: 7 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -596.317517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.317517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.341351 (E_RNA) where: Base-Base interactions energy: -434.810 where: short stacking energy: -167.225 Base-Backbone interact. energy: -0.008 local terms energy: -161.523623 where: bonds (distance) C4'-P energy: -28.392 bonds (distance) P-C4' energy: -31.277 flat angles C4'-P-C4' energy: -29.533 flat angles P-C4'-P energy: -22.611 tors. eta vs tors. theta energy: -49.710 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -588.239055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.239055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.476595 (E_RNA) where: Base-Base interactions energy: -427.791 where: short stacking energy: -166.532 Base-Backbone interact. energy: -0.478 local terms energy: -160.206743 where: bonds (distance) C4'-P energy: -22.871 bonds (distance) P-C4' energy: -29.574 flat angles C4'-P-C4' energy: -33.497 flat angles P-C4'-P energy: -24.881 tors. eta vs tors. theta energy: -49.385 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -570.531367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.531367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.826182 (E_RNA) where: Base-Base interactions energy: -415.572 where: short stacking energy: -158.418 Base-Backbone interact. energy: -0.287 local terms energy: -156.998974 where: bonds (distance) C4'-P energy: -28.251 bonds (distance) P-C4' energy: -25.575 flat angles C4'-P-C4' energy: -31.188 flat angles P-C4'-P energy: -20.480 tors. eta vs tors. theta energy: -51.506 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.032 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -564.690984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.690984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.115666 (E_RNA) where: Base-Base interactions energy: -412.509 where: short stacking energy: -161.176 Base-Backbone interact. energy: -0.001 local terms energy: -152.605409 where: bonds (distance) C4'-P energy: -22.244 bonds (distance) P-C4' energy: -26.084 flat angles C4'-P-C4' energy: -30.771 flat angles P-C4'-P energy: -24.430 tors. eta vs tors. theta energy: -49.078 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -557.304629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.304629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.465151 (E_RNA) where: Base-Base interactions energy: -417.349 where: short stacking energy: -160.153 Base-Backbone interact. energy: -0.239 local terms energy: -139.876709 where: bonds (distance) C4'-P energy: -26.470 bonds (distance) P-C4' energy: -15.006 flat angles C4'-P-C4' energy: -29.916 flat angles P-C4'-P energy: -19.783 tors. eta vs tors. theta energy: -48.702 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: 10 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -548.665021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.665021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.905984 (E_RNA) where: Base-Base interactions energy: -407.079 where: short stacking energy: -158.106 Base-Backbone interact. energy: -0.128 local terms energy: -141.698337 where: bonds (distance) C4'-P energy: -20.206 bonds (distance) P-C4' energy: -23.414 flat angles C4'-P-C4' energy: -29.945 flat angles P-C4'-P energy: -22.529 tors. eta vs tors. theta energy: -45.605 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: 1 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -544.493620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.493620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.124568 (E_RNA) where: Base-Base interactions energy: -402.940 where: short stacking energy: -155.746 Base-Backbone interact. energy: -0.009 local terms energy: -142.175847 where: bonds (distance) C4'-P energy: -19.448 bonds (distance) P-C4' energy: -29.255 flat angles C4'-P-C4' energy: -30.118 flat angles P-C4'-P energy: -17.389 tors. eta vs tors. theta energy: -45.966 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -528.836204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.836204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.540924 (E_RNA) where: Base-Base interactions energy: -381.805 where: short stacking energy: -146.030 Base-Backbone interact. energy: -0.002 local terms energy: -147.733327 where: bonds (distance) C4'-P energy: -31.740 bonds (distance) P-C4' energy: -22.780 flat angles C4'-P-C4' energy: -27.321 flat angles P-C4'-P energy: -20.596 tors. eta vs tors. theta energy: -45.296 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: 10, replica: 3 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -481.099572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.099572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.237544 (E_RNA) where: Base-Base interactions energy: -364.585 where: short stacking energy: -140.226 Base-Backbone interact. energy: -0.011 local terms energy: -142.070698 where: bonds (distance) C4'-P energy: -21.321 bonds (distance) P-C4' energy: -25.053 flat angles C4'-P-C4' energy: -31.461 flat angles P-C4'-P energy: -17.039 tors. eta vs tors. theta energy: -47.198 Dist. restrs. and SS energy: 25.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.430 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -602.191816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.191816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.366913 (E_RNA) where: Base-Base interactions energy: -433.495 where: short stacking energy: -168.789 Base-Backbone interact. energy: -0.238 local terms energy: -168.633285 where: bonds (distance) C4'-P energy: -26.458 bonds (distance) P-C4' energy: -31.232 flat angles C4'-P-C4' energy: -34.485 flat angles P-C4'-P energy: -26.129 tors. eta vs tors. theta energy: -50.329 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: 7 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -591.517255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.517255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.732871 (E_RNA) where: Base-Base interactions energy: -435.796 where: short stacking energy: -167.856 Base-Backbone interact. energy: -0.001 local terms energy: -155.936253 where: bonds (distance) C4'-P energy: -27.637 bonds (distance) P-C4' energy: -26.617 flat angles C4'-P-C4' energy: -26.732 flat angles P-C4'-P energy: -25.726 tors. eta vs tors. theta energy: -49.225 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: 8 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -582.233465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.233465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.412797 (E_RNA) where: Base-Base interactions energy: -428.841 where: short stacking energy: -167.004 Base-Backbone interact. energy: -0.003 local terms energy: -153.569631 where: bonds (distance) C4'-P energy: -25.573 bonds (distance) P-C4' energy: -25.755 flat angles C4'-P-C4' energy: -31.760 flat angles P-C4'-P energy: -21.979 tors. eta vs tors. theta energy: -48.503 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: 6 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -579.959672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.959672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.249017 (E_RNA) where: Base-Base interactions energy: -426.556 where: short stacking energy: -163.127 Base-Backbone interact. energy: -0.001 local terms energy: -153.692321 where: bonds (distance) C4'-P energy: -13.826 bonds (distance) P-C4' energy: -29.610 flat angles C4'-P-C4' energy: -34.706 flat angles P-C4'-P energy: -26.394 tors. eta vs tors. theta energy: -49.156 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: 4 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -563.403191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.403191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.671793 (E_RNA) where: Base-Base interactions energy: -417.453 where: short stacking energy: -161.179 Base-Backbone interact. energy: -0.001 local terms energy: -146.217771 where: bonds (distance) C4'-P energy: -17.641 bonds (distance) P-C4' energy: -26.953 flat angles C4'-P-C4' energy: -31.724 flat angles P-C4'-P energy: -21.242 tors. eta vs tors. theta energy: -48.658 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: 5 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -565.497593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.497593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.811710 (E_RNA) where: Base-Base interactions energy: -409.751 where: short stacking energy: -156.023 Base-Backbone interact. energy: -0.001 local terms energy: -156.059666 where: bonds (distance) C4'-P energy: -23.319 bonds (distance) P-C4' energy: -27.486 flat angles C4'-P-C4' energy: -34.707 flat angles P-C4'-P energy: -21.982 tors. eta vs tors. theta energy: -48.565 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: 1 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -545.791461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.791461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.480265 (E_RNA) where: Base-Base interactions energy: -399.062 where: short stacking energy: -149.182 Base-Backbone interact. energy: -0.003 local terms energy: -147.415372 where: bonds (distance) C4'-P energy: -27.620 bonds (distance) P-C4' energy: -24.092 flat angles C4'-P-C4' energy: -29.879 flat angles P-C4'-P energy: -18.068 tors. eta vs tors. theta energy: -47.755 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -546.074012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.074012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.196359 (E_RNA) where: Base-Base interactions energy: -401.781 where: short stacking energy: -157.692 Base-Backbone interact. energy: -0.329 local terms energy: -146.085720 where: bonds (distance) C4'-P energy: -22.549 bonds (distance) P-C4' energy: -24.686 flat angles C4'-P-C4' energy: -29.886 flat angles P-C4'-P energy: -21.772 tors. eta vs tors. theta energy: -47.192 Dist. restrs. and SS energy: 2.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -531.729831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.729831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.993315 (E_RNA) where: Base-Base interactions energy: -396.790 where: short stacking energy: -155.695 Base-Backbone interact. energy: -0.002 local terms energy: -136.202035 where: bonds (distance) C4'-P energy: -18.014 bonds (distance) P-C4' energy: -19.491 flat angles C4'-P-C4' energy: -29.650 flat angles P-C4'-P energy: -20.952 tors. eta vs tors. theta energy: -48.095 Dist. restrs. and SS energy: 1.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -463.939691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.939691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.677811 (E_RNA) where: Base-Base interactions energy: -359.675 where: short stacking energy: -143.497 Base-Backbone interact. energy: -0.104 local terms energy: -132.919930 where: bonds (distance) C4'-P energy: -14.137 bonds (distance) P-C4' energy: -25.130 flat angles C4'-P-C4' energy: -30.432 flat angles P-C4'-P energy: -18.053 tors. eta vs tors. theta energy: -45.168 Dist. restrs. and SS energy: 27.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.021 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -599.238634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.238634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.287887 (E_RNA) where: Base-Base interactions energy: -434.357 where: short stacking energy: -164.870 Base-Backbone interact. energy: -0.156 local terms energy: -164.775006 where: bonds (distance) C4'-P energy: -30.590 bonds (distance) P-C4' energy: -25.484 flat angles C4'-P-C4' energy: -33.010 flat angles P-C4'-P energy: -26.779 tors. eta vs tors. theta energy: -48.913 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: 7 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -581.010906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.010906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.292028 (E_RNA) where: Base-Base interactions energy: -423.745 where: short stacking energy: -161.217 Base-Backbone interact. energy: -0.281 local terms energy: -157.266643 where: bonds (distance) C4'-P energy: -25.964 bonds (distance) P-C4' energy: -29.575 flat angles C4'-P-C4' energy: -32.189 flat angles P-C4'-P energy: -21.242 tors. eta vs tors. theta energy: -48.296 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -573.368544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.368544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.563427 (E_RNA) where: Base-Base interactions energy: -424.577 where: short stacking energy: -159.794 Base-Backbone interact. energy: -0.003 local terms energy: -148.984314 where: bonds (distance) C4'-P energy: -20.955 bonds (distance) P-C4' energy: -20.779 flat angles C4'-P-C4' energy: -34.347 flat angles P-C4'-P energy: -23.140 tors. eta vs tors. theta energy: -49.764 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -571.885880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.885880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.096525 (E_RNA) where: Base-Base interactions energy: -420.989 where: short stacking energy: -159.750 Base-Backbone interact. energy: -0.207 local terms energy: -150.900520 where: bonds (distance) C4'-P energy: -22.498 bonds (distance) P-C4' energy: -27.821 flat angles C4'-P-C4' energy: -32.808 flat angles P-C4'-P energy: -19.474 tors. eta vs tors. theta energy: -48.300 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -569.364421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.364421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.724427 (E_RNA) where: Base-Base interactions energy: -414.054 where: short stacking energy: -163.526 Base-Backbone interact. energy: -0.005 local terms energy: -155.665786 where: bonds (distance) C4'-P energy: -24.234 bonds (distance) P-C4' energy: -28.556 flat angles C4'-P-C4' energy: -31.274 flat angles P-C4'-P energy: -20.493 tors. eta vs tors. theta energy: -51.109 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: 5 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -558.233302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.233302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.488392 (E_RNA) where: Base-Base interactions energy: -405.983 where: short stacking energy: -154.995 Base-Backbone interact. energy: -0.003 local terms energy: -152.502038 where: bonds (distance) C4'-P energy: -24.219 bonds (distance) P-C4' energy: -25.388 flat angles C4'-P-C4' energy: -30.986 flat angles P-C4'-P energy: -22.881 tors. eta vs tors. theta energy: -49.029 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: 1 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -553.847890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.847890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.004368 (E_RNA) where: Base-Base interactions energy: -403.804 where: short stacking energy: -156.307 Base-Backbone interact. energy: -0.003 local terms energy: -150.197430 where: bonds (distance) C4'-P energy: -23.606 bonds (distance) P-C4' energy: -25.339 flat angles C4'-P-C4' energy: -29.376 flat angles P-C4'-P energy: -23.173 tors. eta vs tors. theta energy: -48.704 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -538.099670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.099670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.599014 (E_RNA) where: Base-Base interactions energy: -403.322 where: short stacking energy: -151.322 Base-Backbone interact. energy: -0.124 local terms energy: -135.389986 where: bonds (distance) C4'-P energy: -19.690 bonds (distance) P-C4' energy: -27.348 flat angles C4'-P-C4' energy: -23.957 flat angles P-C4'-P energy: -16.062 tors. eta vs tors. theta energy: -48.334 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.238 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -522.570306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.570306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.225675 (E_RNA) where: Base-Base interactions energy: -392.506 where: short stacking energy: -149.557 Base-Backbone interact. energy: -0.002 local terms energy: -130.718011 where: bonds (distance) C4'-P energy: -17.114 bonds (distance) P-C4' energy: -20.420 flat angles C4'-P-C4' energy: -29.291 flat angles P-C4'-P energy: -18.648 tors. eta vs tors. theta energy: -45.245 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -478.256898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.256898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.455083 (E_RNA) where: Base-Base interactions energy: -369.647 where: short stacking energy: -149.154 Base-Backbone interact. energy: -0.718 local terms energy: -135.348151 where: bonds (distance) C4'-P energy: -18.218 bonds (distance) P-C4' energy: -22.419 flat angles C4'-P-C4' energy: -31.627 flat angles P-C4'-P energy: -15.845 tors. eta vs tors. theta energy: -47.239 Dist. restrs. and SS energy: 25.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.258 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -596.596934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.596934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.782657 (E_RNA) where: Base-Base interactions energy: -432.897 where: short stacking energy: -167.116 Base-Backbone interact. energy: -0.003 local terms energy: -163.882569 where: bonds (distance) C4'-P energy: -30.673 bonds (distance) P-C4' energy: -28.364 flat angles C4'-P-C4' energy: -30.932 flat angles P-C4'-P energy: -22.977 tors. eta vs tors. theta energy: -50.937 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: 7 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -591.291874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.291874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.339875 (E_RNA) where: Base-Base interactions energy: -425.593 where: short stacking energy: -166.718 Base-Backbone interact. energy: -0.002 local terms energy: -165.744802 where: bonds (distance) C4'-P energy: -27.948 bonds (distance) P-C4' energy: -29.574 flat angles C4'-P-C4' energy: -32.518 flat angles P-C4'-P energy: -24.988 tors. eta vs tors. theta energy: -50.718 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: 3, replica: 4 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -571.130033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.130033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.261434 (E_RNA) where: Base-Base interactions energy: -410.479 where: short stacking energy: -158.644 Base-Backbone interact. energy: -0.009 local terms energy: -160.772643 where: bonds (distance) C4'-P energy: -30.028 bonds (distance) P-C4' energy: -26.438 flat angles C4'-P-C4' energy: -28.882 flat angles P-C4'-P energy: -25.249 tors. eta vs tors. theta energy: -50.176 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: 8 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -578.682216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.682216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.878790 (E_RNA) where: Base-Base interactions energy: -418.506 where: short stacking energy: -160.678 Base-Backbone interact. energy: 0.158 local terms energy: -160.656581 where: bonds (distance) C4'-P energy: -26.562 bonds (distance) P-C4' energy: -25.762 flat angles C4'-P-C4' energy: -32.984 flat angles P-C4'-P energy: -22.825 tors. eta vs tors. theta energy: -52.522 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -578.292980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.292980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.489937 (E_RNA) where: Base-Base interactions energy: -421.577 where: short stacking energy: -156.977 Base-Backbone interact. energy: -0.030 local terms energy: -156.883629 where: bonds (distance) C4'-P energy: -25.522 bonds (distance) P-C4' energy: -28.867 flat angles C4'-P-C4' energy: -33.008 flat angles P-C4'-P energy: -18.939 tors. eta vs tors. theta energy: -50.549 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -561.682698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.682698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.102535 (E_RNA) where: Base-Base interactions energy: -410.662 where: short stacking energy: -155.885 Base-Backbone interact. energy: -0.238 local terms energy: -151.202030 where: bonds (distance) C4'-P energy: -22.032 bonds (distance) P-C4' energy: -24.150 flat angles C4'-P-C4' energy: -32.875 flat angles P-C4'-P energy: -23.623 tors. eta vs tors. theta energy: -48.522 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -559.868071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.868071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.435729 (E_RNA) where: Base-Base interactions energy: -409.625 where: short stacking energy: -157.733 Base-Backbone interact. energy: -0.004 local terms energy: -150.806890 where: bonds (distance) C4'-P energy: -21.232 bonds (distance) P-C4' energy: -27.122 flat angles C4'-P-C4' energy: -27.806 flat angles P-C4'-P energy: -24.404 tors. eta vs tors. theta energy: -50.243 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -548.270742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.270742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.586661 (E_RNA) where: Base-Base interactions energy: -399.284 where: short stacking energy: -154.976 Base-Backbone interact. energy: -0.003 local terms energy: -149.299499 where: bonds (distance) C4'-P energy: -23.120 bonds (distance) P-C4' energy: -24.296 flat angles C4'-P-C4' energy: -31.655 flat angles P-C4'-P energy: -22.272 tors. eta vs tors. theta energy: -47.957 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: 9 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -538.919584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.919584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.135881 (E_RNA) where: Base-Base interactions energy: -398.708 where: short stacking energy: -149.025 Base-Backbone interact. energy: -0.001 local terms energy: -140.426806 where: bonds (distance) C4'-P energy: -25.572 bonds (distance) P-C4' energy: -19.725 flat angles C4'-P-C4' energy: -29.993 flat angles P-C4'-P energy: -18.919 tors. eta vs tors. theta energy: -46.218 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: 3 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -465.667179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.667179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.243322 (E_RNA) where: Base-Base interactions energy: -358.811 where: short stacking energy: -138.841 Base-Backbone interact. energy: -0.055 local terms energy: -133.526120 where: bonds (distance) C4'-P energy: -27.554 bonds (distance) P-C4' energy: -25.478 flat angles C4'-P-C4' energy: -24.379 flat angles P-C4'-P energy: -10.077 tors. eta vs tors. theta energy: -46.039 Dist. restrs. and SS energy: 25.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.149 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -601.685030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.685030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.700412 (E_RNA) where: Base-Base interactions energy: -433.879 where: short stacking energy: -167.293 Base-Backbone interact. energy: -0.001 local terms energy: -167.820275 where: bonds (distance) C4'-P energy: -27.945 bonds (distance) P-C4' energy: -31.958 flat angles C4'-P-C4' energy: -30.296 flat angles P-C4'-P energy: -27.731 tors. eta vs tors. theta energy: -49.890 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: 2, replica: 7 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -594.161872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.161872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.408291 (E_RNA) where: Base-Base interactions energy: -429.388 where: short stacking energy: -164.777 Base-Backbone interact. energy: -0.001 local terms energy: -165.019168 where: bonds (distance) C4'-P energy: -30.006 bonds (distance) P-C4' energy: -24.665 flat angles C4'-P-C4' energy: -34.946 flat angles P-C4'-P energy: -24.115 tors. eta vs tors. theta energy: -51.287 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -581.450935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.450935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.753954 (E_RNA) where: Base-Base interactions energy: -418.268 where: short stacking energy: -159.400 Base-Backbone interact. energy: -0.000 local terms energy: -163.485478 where: bonds (distance) C4'-P energy: -26.103 bonds (distance) P-C4' energy: -29.142 flat angles C4'-P-C4' energy: -36.016 flat angles P-C4'-P energy: -23.711 tors. eta vs tors. theta energy: -48.513 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -583.662164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.662164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.817360 (E_RNA) where: Base-Base interactions energy: -429.450 where: short stacking energy: -166.319 Base-Backbone interact. energy: -0.001 local terms energy: -154.366137 where: bonds (distance) C4'-P energy: -26.978 bonds (distance) P-C4' energy: -24.741 flat angles C4'-P-C4' energy: -28.862 flat angles P-C4'-P energy: -24.798 tors. eta vs tors. theta energy: -48.987 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -579.715873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.715873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.797449 (E_RNA) where: Base-Base interactions energy: -426.522 where: short stacking energy: -161.578 Base-Backbone interact. energy: -0.004 local terms energy: -153.271048 where: bonds (distance) C4'-P energy: -25.564 bonds (distance) P-C4' energy: -27.887 flat angles C4'-P-C4' energy: -28.594 flat angles P-C4'-P energy: -22.555 tors. eta vs tors. theta energy: -48.671 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: 6, replica: 1 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -569.631502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.631502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.208385 (E_RNA) where: Base-Base interactions energy: -416.474 where: short stacking energy: -163.690 Base-Backbone interact. energy: -0.004 local terms energy: -153.729861 where: bonds (distance) C4'-P energy: -27.123 bonds (distance) P-C4' energy: -22.310 flat angles C4'-P-C4' energy: -26.563 flat angles P-C4'-P energy: -28.031 tors. eta vs tors. theta energy: -49.702 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: 7, replica: 6 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -559.545933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.545933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.192304 (E_RNA) where: Base-Base interactions energy: -405.089 where: short stacking energy: -154.634 Base-Backbone interact. energy: -0.284 local terms energy: -154.820083 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -29.263 flat angles C4'-P-C4' energy: -28.382 flat angles P-C4'-P energy: -23.368 tors. eta vs tors. theta energy: -49.746 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -553.539356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.539356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.814887 (E_RNA) where: Base-Base interactions energy: -409.631 where: short stacking energy: -158.544 Base-Backbone interact. energy: -0.002 local terms energy: -144.182462 where: bonds (distance) C4'-P energy: -31.024 bonds (distance) P-C4' energy: -22.095 flat angles C4'-P-C4' energy: -20.871 flat angles P-C4'-P energy: -23.759 tors. eta vs tors. theta energy: -46.434 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: 10 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -546.040643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.040643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.106419 (E_RNA) where: Base-Base interactions energy: -400.426 where: short stacking energy: -151.456 Base-Backbone interact. energy: -0.672 local terms energy: -147.085552 where: bonds (distance) C4'-P energy: -22.563 bonds (distance) P-C4' energy: -25.210 flat angles C4'-P-C4' energy: -28.806 flat angles P-C4'-P energy: -20.885 tors. eta vs tors. theta energy: -49.623 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.077 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -462.655466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.655466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.084467 (E_RNA) where: Base-Base interactions energy: -366.270 where: short stacking energy: -141.107 Base-Backbone interact. energy: 0.122 local terms energy: -129.937295 where: bonds (distance) C4'-P energy: -13.326 bonds (distance) P-C4' energy: -24.404 flat angles C4'-P-C4' energy: -28.511 flat angles P-C4'-P energy: -20.599 tors. eta vs tors. theta energy: -43.097 Dist. restrs. and SS energy: 33.429 (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: 7 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -598.189804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.189804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.362418 (E_RNA) where: Base-Base interactions energy: -433.256 where: short stacking energy: -161.793 Base-Backbone interact. energy: -0.000 local terms energy: -165.106250 where: bonds (distance) C4'-P energy: -27.484 bonds (distance) P-C4' energy: -27.626 flat angles C4'-P-C4' energy: -34.034 flat angles P-C4'-P energy: -25.100 tors. eta vs tors. theta energy: -50.862 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -590.570897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.570897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.899859 (E_RNA) where: Base-Base interactions energy: -431.701 where: short stacking energy: -167.456 Base-Backbone interact. energy: -0.004 local terms energy: -159.194692 where: bonds (distance) C4'-P energy: -25.629 bonds (distance) P-C4' energy: -28.351 flat angles C4'-P-C4' energy: -31.992 flat angles P-C4'-P energy: -23.470 tors. eta vs tors. theta energy: -49.752 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: 4 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -582.485513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.485513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.565787 (E_RNA) where: Base-Base interactions energy: -422.848 where: short stacking energy: -161.036 Base-Backbone interact. energy: -0.002 local terms energy: -160.671543 where: bonds (distance) C4'-P energy: -30.655 bonds (distance) P-C4' energy: -25.295 flat angles C4'-P-C4' energy: -32.141 flat angles P-C4'-P energy: -21.822 tors. eta vs tors. theta energy: -50.759 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.955 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -581.318015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.318015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.417339 (E_RNA) where: Base-Base interactions energy: -421.632 where: short stacking energy: -163.474 Base-Backbone interact. energy: -0.002 local terms energy: -159.783982 where: bonds (distance) C4'-P energy: -26.414 bonds (distance) P-C4' energy: -28.836 flat angles C4'-P-C4' energy: -31.160 flat angles P-C4'-P energy: -24.231 tors. eta vs tors. theta energy: -49.143 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: 1 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -564.136401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.136401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.424775 (E_RNA) where: Base-Base interactions energy: -415.260 where: short stacking energy: -157.730 Base-Backbone interact. energy: -0.001 local terms energy: -149.164117 where: bonds (distance) C4'-P energy: -16.682 bonds (distance) P-C4' energy: -26.788 flat angles C4'-P-C4' energy: -28.890 flat angles P-C4'-P energy: -25.410 tors. eta vs tors. theta energy: -51.393 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: 8 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -558.241448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.241448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.694101 (E_RNA) where: Base-Base interactions energy: -410.129 where: short stacking energy: -155.891 Base-Backbone interact. energy: -0.001 local terms energy: -148.752364 where: bonds (distance) C4'-P energy: -18.404 bonds (distance) P-C4' energy: -22.775 flat angles C4'-P-C4' energy: -31.657 flat angles P-C4'-P energy: -26.002 tors. eta vs tors. theta energy: -49.914 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -547.945558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.945558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.175219 (E_RNA) where: Base-Base interactions energy: -405.937 where: short stacking energy: -151.078 Base-Backbone interact. energy: -0.000 local terms energy: -142.237442 where: bonds (distance) C4'-P energy: -17.503 bonds (distance) P-C4' energy: -24.909 flat angles C4'-P-C4' energy: -31.145 flat angles P-C4'-P energy: -19.280 tors. eta vs tors. theta energy: -49.401 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: 6 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -559.873126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.873126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.994827 (E_RNA) where: Base-Base interactions energy: -410.230 where: short stacking energy: -157.305 Base-Backbone interact. energy: -0.001 local terms energy: -149.764287 where: bonds (distance) C4'-P energy: -24.534 bonds (distance) P-C4' energy: -25.922 flat angles C4'-P-C4' energy: -27.455 flat angles P-C4'-P energy: -20.298 tors. eta vs tors. theta energy: -51.557 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: 9, replica: 3 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -482.840603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.840603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.757520 (E_RNA) where: Base-Base interactions energy: -371.274 where: short stacking energy: -148.915 Base-Backbone interact. energy: 0.004 local terms energy: -138.487962 where: bonds (distance) C4'-P energy: -20.333 bonds (distance) P-C4' energy: -27.701 flat angles C4'-P-C4' energy: -26.676 flat angles P-C4'-P energy: -17.619 tors. eta vs tors. theta energy: -46.160 Dist. restrs. and SS energy: 26.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -531.523834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.523834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.583089 (E_RNA) where: Base-Base interactions energy: -386.602 where: short stacking energy: -149.005 Base-Backbone interact. energy: -0.218 local terms energy: -145.762435 where: bonds (distance) C4'-P energy: -18.222 bonds (distance) P-C4' energy: -27.459 flat angles C4'-P-C4' energy: -31.651 flat angles P-C4'-P energy: -18.252 tors. eta vs tors. theta energy: -50.179 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: 1, replica: 7 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -592.623558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.623558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.771875 (E_RNA) where: Base-Base interactions energy: -431.169 where: short stacking energy: -167.812 Base-Backbone interact. energy: -0.001 local terms energy: -161.602018 where: bonds (distance) C4'-P energy: -28.363 bonds (distance) P-C4' energy: -24.778 flat angles C4'-P-C4' energy: -34.184 flat angles P-C4'-P energy: -22.656 tors. eta vs tors. theta energy: -51.621 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: 4 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -587.526559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.526559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.739499 (E_RNA) where: Base-Base interactions energy: -428.281 where: short stacking energy: -163.018 Base-Backbone interact. energy: -0.004 local terms energy: -159.454264 where: bonds (distance) C4'-P energy: -24.024 bonds (distance) P-C4' energy: -29.611 flat angles C4'-P-C4' energy: -31.508 flat angles P-C4'-P energy: -25.635 tors. eta vs tors. theta energy: -48.676 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -594.478755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.478755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.591697 (E_RNA) where: Base-Base interactions energy: -430.940 where: short stacking energy: -161.407 Base-Backbone interact. energy: -0.000 local terms energy: -163.651656 where: bonds (distance) C4'-P energy: -24.202 bonds (distance) P-C4' energy: -31.886 flat angles C4'-P-C4' energy: -32.855 flat angles P-C4'-P energy: -26.372 tors. eta vs tors. theta energy: -48.337 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -578.924823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.924823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.242633 (E_RNA) where: Base-Base interactions energy: -420.408 where: short stacking energy: -163.974 Base-Backbone interact. energy: -0.002 local terms energy: -158.832927 where: bonds (distance) C4'-P energy: -28.226 bonds (distance) P-C4' energy: -28.532 flat angles C4'-P-C4' energy: -26.480 flat angles P-C4'-P energy: -24.662 tors. eta vs tors. theta energy: -50.933 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -576.412805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.412805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.540943 (E_RNA) where: Base-Base interactions energy: -423.389 where: short stacking energy: -164.744 Base-Backbone interact. energy: -0.001 local terms energy: -153.150029 where: bonds (distance) C4'-P energy: -23.585 bonds (distance) P-C4' energy: -25.383 flat angles C4'-P-C4' energy: -27.406 flat angles P-C4'-P energy: -28.224 tors. eta vs tors. theta energy: -48.553 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: 8 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -560.891018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.891018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.699283 (E_RNA) where: Base-Base interactions energy: -405.504 where: short stacking energy: -156.071 Base-Backbone interact. energy: -0.008 local terms energy: -156.187027 where: bonds (distance) C4'-P energy: -26.343 bonds (distance) P-C4' energy: -28.784 flat angles C4'-P-C4' energy: -29.705 flat angles P-C4'-P energy: -21.573 tors. eta vs tors. theta energy: -49.782 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: 7, replica: 9 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -550.702944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.702944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.716547 (E_RNA) where: Base-Base interactions energy: -402.797 where: short stacking energy: -158.551 Base-Backbone interact. energy: -0.001 local terms energy: -151.279890 where: bonds (distance) C4'-P energy: -23.061 bonds (distance) P-C4' energy: -28.051 flat angles C4'-P-C4' energy: -32.394 flat angles P-C4'-P energy: -22.010 tors. eta vs tors. theta energy: -45.763 Dist. restrs. and SS energy: 3.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.362 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -558.947602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.947602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.652619 (E_RNA) where: Base-Base interactions energy: -399.573 where: short stacking energy: -158.993 Base-Backbone interact. energy: -0.027 local terms energy: -160.052390 where: bonds (distance) C4'-P energy: -27.934 bonds (distance) P-C4' energy: -24.852 flat angles C4'-P-C4' energy: -31.674 flat angles P-C4'-P energy: -24.049 tors. eta vs tors. theta energy: -51.544 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: 9, replica: 3 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -499.639903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.639903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.297397 (E_RNA) where: Base-Base interactions energy: -375.898 where: short stacking energy: -152.293 Base-Backbone interact. energy: -0.001 local terms energy: -149.398694 where: bonds (distance) C4'-P energy: -30.153 bonds (distance) P-C4' energy: -21.882 flat angles C4'-P-C4' energy: -26.866 flat angles P-C4'-P energy: -21.387 tors. eta vs tors. theta energy: -49.110 Dist. restrs. and SS energy: 25.657 (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: 10 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -516.836185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.836185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.922529 (E_RNA) where: Base-Base interactions energy: -400.701 where: short stacking energy: -154.444 Base-Backbone interact. energy: -0.010 local terms energy: -117.211475 where: bonds (distance) C4'-P energy: -10.611 bonds (distance) P-C4' energy: -19.126 flat angles C4'-P-C4' energy: -27.404 flat angles P-C4'-P energy: -13.282 tors. eta vs tors. theta energy: -46.788 Dist. restrs. and SS energy: 1.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -603.743301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.743301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.861267 (E_RNA) where: Base-Base interactions energy: -434.876 where: short stacking energy: -165.491 Base-Backbone interact. energy: -0.002 local terms energy: -168.983619 where: bonds (distance) C4'-P energy: -27.002 bonds (distance) P-C4' energy: -29.803 flat angles C4'-P-C4' energy: -34.878 flat angles P-C4'-P energy: -25.007 tors. eta vs tors. theta energy: -52.294 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -595.330652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.330652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.731103 (E_RNA) where: Base-Base interactions energy: -422.375 where: short stacking energy: -159.516 Base-Backbone interact. energy: -0.001 local terms energy: -173.354692 where: bonds (distance) C4'-P energy: -29.156 bonds (distance) P-C4' energy: -33.099 flat angles C4'-P-C4' energy: -34.316 flat angles P-C4'-P energy: -26.527 tors. eta vs tors. theta energy: -50.256 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: 1 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -586.538664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.538664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.683536 (E_RNA) where: Base-Base interactions energy: -429.420 where: short stacking energy: -166.663 Base-Backbone interact. energy: -0.001 local terms energy: -157.261790 where: bonds (distance) C4'-P energy: -24.828 bonds (distance) P-C4' energy: -28.647 flat angles C4'-P-C4' energy: -32.006 flat angles P-C4'-P energy: -22.949 tors. eta vs tors. theta energy: -48.831 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: 2 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -581.226269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.226269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.308772 (E_RNA) where: Base-Base interactions energy: -419.823 where: short stacking energy: -162.710 Base-Backbone interact. energy: -0.004 local terms energy: -161.481950 where: bonds (distance) C4'-P energy: -23.317 bonds (distance) P-C4' energy: -31.006 flat angles C4'-P-C4' energy: -34.005 flat angles P-C4'-P energy: -22.683 tors. eta vs tors. theta energy: -50.471 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: 5 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -577.927281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.927281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.035769 (E_RNA) where: Base-Base interactions energy: -419.226 where: short stacking energy: -156.495 Base-Backbone interact. energy: -0.001 local terms energy: -158.808279 where: bonds (distance) C4'-P energy: -27.373 bonds (distance) P-C4' energy: -26.262 flat angles C4'-P-C4' energy: -30.259 flat angles P-C4'-P energy: -24.102 tors. eta vs tors. theta energy: -50.813 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -556.662303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.662303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.022736 (E_RNA) where: Base-Base interactions energy: -406.829 where: short stacking energy: -153.730 Base-Backbone interact. energy: -0.002 local terms energy: -150.556032 where: bonds (distance) C4'-P energy: -21.908 bonds (distance) P-C4' energy: -27.133 flat angles C4'-P-C4' energy: -28.852 flat angles P-C4'-P energy: -22.247 tors. eta vs tors. theta energy: -50.416 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.365 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -549.882091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.882091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.188984 (E_RNA) where: Base-Base interactions energy: -412.872 where: short stacking energy: -155.720 Base-Backbone interact. energy: -0.016 local terms energy: -137.301122 where: bonds (distance) C4'-P energy: -20.643 bonds (distance) P-C4' energy: -16.442 flat angles C4'-P-C4' energy: -31.047 flat angles P-C4'-P energy: -22.559 tors. eta vs tors. theta energy: -46.611 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: 9 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -538.230676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.230676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.867905 (E_RNA) where: Base-Base interactions energy: -403.134 where: short stacking energy: -156.953 Base-Backbone interact. energy: -0.003 local terms energy: -135.731038 where: bonds (distance) C4'-P energy: -14.724 bonds (distance) P-C4' energy: -23.774 flat angles C4'-P-C4' energy: -25.493 flat angles P-C4'-P energy: -22.157 tors. eta vs tors. theta energy: -49.582 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -540.946330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.946330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.143275 (E_RNA) where: Base-Base interactions energy: -388.891 where: short stacking energy: -148.125 Base-Backbone interact. energy: -0.241 local terms energy: -152.179783 where: bonds (distance) C4'-P energy: -24.641 bonds (distance) P-C4' energy: -25.122 flat angles C4'-P-C4' energy: -30.652 flat angles P-C4'-P energy: -22.948 tors. eta vs tors. theta energy: -48.817 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -476.941914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.941914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.771466 (E_RNA) where: Base-Base interactions energy: -364.590 where: short stacking energy: -144.809 Base-Backbone interact. energy: -0.015 local terms energy: -137.166007 where: bonds (distance) C4'-P energy: -21.122 bonds (distance) P-C4' energy: -22.200 flat angles C4'-P-C4' energy: -25.799 flat angles P-C4'-P energy: -17.062 tors. eta vs tors. theta energy: -50.982 Dist. restrs. and SS energy: 24.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -600.528593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.528593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.697500 (E_RNA) where: Base-Base interactions energy: -434.290 where: short stacking energy: -169.405 Base-Backbone interact. energy: -0.001 local terms energy: -166.407154 where: bonds (distance) C4'-P energy: -23.432 bonds (distance) P-C4' energy: -31.497 flat angles C4'-P-C4' energy: -33.990 flat angles P-C4'-P energy: -24.391 tors. eta vs tors. theta energy: -53.098 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -590.213164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.213164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.428067 (E_RNA) where: Base-Base interactions energy: -428.677 where: short stacking energy: -155.520 Base-Backbone interact. energy: -0.001 local terms energy: -161.750545 where: bonds (distance) C4'-P energy: -27.914 bonds (distance) P-C4' energy: -31.763 flat angles C4'-P-C4' energy: -29.654 flat angles P-C4'-P energy: -23.244 tors. eta vs tors. theta energy: -49.175 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: 7 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -590.361496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.361496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.496335 (E_RNA) where: Base-Base interactions energy: -425.235 where: short stacking energy: -164.713 Base-Backbone interact. energy: -0.001 local terms energy: -166.260503 where: bonds (distance) C4'-P energy: -26.561 bonds (distance) P-C4' energy: -31.296 flat angles C4'-P-C4' energy: -35.178 flat angles P-C4'-P energy: -22.357 tors. eta vs tors. theta energy: -50.869 Dist. restrs. and SS energy: 1.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -575.731613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.731613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.852514 (E_RNA) where: Base-Base interactions energy: -424.522 where: short stacking energy: -166.527 Base-Backbone interact. energy: -0.000 local terms energy: -151.329726 where: bonds (distance) C4'-P energy: -18.128 bonds (distance) P-C4' energy: -26.060 flat angles C4'-P-C4' energy: -31.116 flat angles P-C4'-P energy: -25.518 tors. eta vs tors. theta energy: -50.508 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -570.800248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.800248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.037018 (E_RNA) where: Base-Base interactions energy: -415.807 where: short stacking energy: -159.217 Base-Backbone interact. energy: -0.004 local terms energy: -155.225959 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -28.567 flat angles C4'-P-C4' energy: -34.076 flat angles P-C4'-P energy: -18.617 tors. eta vs tors. theta energy: -47.051 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -564.352716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.352716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.929446 (E_RNA) where: Base-Base interactions energy: -408.769 where: short stacking energy: -157.568 Base-Backbone interact. energy: -0.046 local terms energy: -156.115174 where: bonds (distance) C4'-P energy: -25.669 bonds (distance) P-C4' energy: -25.848 flat angles C4'-P-C4' energy: -30.672 flat angles P-C4'-P energy: -26.184 tors. eta vs tors. theta energy: -47.742 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: 7, replica: 8 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -547.229188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.229188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.824370 (E_RNA) where: Base-Base interactions energy: -406.299 where: short stacking energy: -155.871 Base-Backbone interact. energy: -0.003 local terms energy: -141.522799 where: bonds (distance) C4'-P energy: -22.572 bonds (distance) P-C4' energy: -26.778 flat angles C4'-P-C4' energy: -29.832 flat angles P-C4'-P energy: -21.419 tors. eta vs tors. theta energy: -40.922 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -536.870254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.870254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.563400 (E_RNA) where: Base-Base interactions energy: -400.781 where: short stacking energy: -155.357 Base-Backbone interact. energy: -0.053 local terms energy: -136.729485 where: bonds (distance) C4'-P energy: -19.833 bonds (distance) P-C4' energy: -24.461 flat angles C4'-P-C4' energy: -31.402 flat angles P-C4'-P energy: -11.249 tors. eta vs tors. theta energy: -49.784 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -538.470336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.470336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.731819 (E_RNA) where: Base-Base interactions energy: -396.541 where: short stacking energy: -149.199 Base-Backbone interact. energy: -0.001 local terms energy: -142.189542 where: bonds (distance) C4'-P energy: -24.675 bonds (distance) P-C4' energy: -23.460 flat angles C4'-P-C4' energy: -28.896 flat angles P-C4'-P energy: -20.481 tors. eta vs tors. theta energy: -44.677 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -473.384573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.384573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.779591 (E_RNA) where: Base-Base interactions energy: -357.502 where: short stacking energy: -141.061 Base-Backbone interact. energy: -0.245 local terms energy: -139.032834 where: bonds (distance) C4'-P energy: -26.390 bonds (distance) P-C4' energy: -24.951 flat angles C4'-P-C4' energy: -19.381 flat angles P-C4'-P energy: -21.401 tors. eta vs tors. theta energy: -46.910 Dist. restrs. and SS energy: 23.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -595.456990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.456990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.657749 (E_RNA) where: Base-Base interactions energy: -433.335 where: short stacking energy: -167.999 Base-Backbone interact. energy: -0.006 local terms energy: -162.317045 where: bonds (distance) C4'-P energy: -25.498 bonds (distance) P-C4' energy: -30.784 flat angles C4'-P-C4' energy: -32.035 flat angles P-C4'-P energy: -24.446 tors. eta vs tors. theta energy: -49.553 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -585.461312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.461312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.659084 (E_RNA) where: Base-Base interactions energy: -433.386 where: short stacking energy: -165.457 Base-Backbone interact. energy: -0.001 local terms energy: -152.272063 where: bonds (distance) C4'-P energy: -25.238 bonds (distance) P-C4' energy: -21.805 flat angles C4'-P-C4' energy: -30.908 flat angles P-C4'-P energy: -23.133 tors. eta vs tors. theta energy: -51.188 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: 5 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -590.486432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.486432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.705657 (E_RNA) where: Base-Base interactions energy: -424.635 where: short stacking energy: -162.578 Base-Backbone interact. energy: -0.001 local terms energy: -166.069645 where: bonds (distance) C4'-P energy: -29.394 bonds (distance) P-C4' energy: -29.057 flat angles C4'-P-C4' energy: -32.760 flat angles P-C4'-P energy: -24.765 tors. eta vs tors. theta energy: -50.094 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: 7 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -580.001790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.001790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.139597 (E_RNA) where: Base-Base interactions energy: -427.082 where: short stacking energy: -162.431 Base-Backbone interact. energy: -0.002 local terms energy: -153.055931 where: bonds (distance) C4'-P energy: -22.297 bonds (distance) P-C4' energy: -28.075 flat angles C4'-P-C4' energy: -31.789 flat angles P-C4'-P energy: -22.432 tors. eta vs tors. theta energy: -48.462 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: 344 Temperature: 1.100000 Total energy: -571.862852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.862852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.200371 (E_RNA) where: Base-Base interactions energy: -411.641 where: short stacking energy: -158.355 Base-Backbone interact. energy: -0.001 local terms energy: -160.558449 where: bonds (distance) C4'-P energy: -27.620 bonds (distance) P-C4' energy: -26.445 flat angles C4'-P-C4' energy: -32.728 flat angles P-C4'-P energy: -24.722 tors. eta vs tors. theta energy: -49.043 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: 6 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -565.537548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.537548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.538400 (E_RNA) where: Base-Base interactions energy: -414.181 where: short stacking energy: -164.358 Base-Backbone interact. energy: -0.001 local terms energy: -152.356918 where: bonds (distance) C4'-P energy: -24.959 bonds (distance) P-C4' energy: -26.952 flat angles C4'-P-C4' energy: -31.158 flat angles P-C4'-P energy: -20.427 tors. eta vs tors. theta energy: -48.862 Dist. restrs. and SS energy: 1.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -540.947983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.947983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.459385 (E_RNA) where: Base-Base interactions energy: -390.757 where: short stacking energy: -148.267 Base-Backbone interact. energy: 1.492 local terms energy: -152.194385 where: bonds (distance) C4'-P energy: -26.077 bonds (distance) P-C4' energy: -26.878 flat angles C4'-P-C4' energy: -26.505 flat angles P-C4'-P energy: -23.959 tors. eta vs tors. theta energy: -48.776 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: 8, replica: 10 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -539.990744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.990744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.272611 (E_RNA) where: Base-Base interactions energy: -397.533 where: short stacking energy: -151.737 Base-Backbone interact. energy: -0.003 local terms energy: -142.736451 where: bonds (distance) C4'-P energy: -26.206 bonds (distance) P-C4' energy: -27.005 flat angles C4'-P-C4' energy: -26.404 flat angles P-C4'-P energy: -19.008 tors. eta vs tors. theta energy: -44.114 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -550.691235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.691235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.490492 (E_RNA) where: Base-Base interactions energy: -402.721 where: short stacking energy: -155.959 Base-Backbone interact. energy: -0.002 local terms energy: -148.768159 where: bonds (distance) C4'-P energy: -24.358 bonds (distance) P-C4' energy: -22.784 flat angles C4'-P-C4' energy: -29.058 flat angles P-C4'-P energy: -22.495 tors. eta vs tors. theta energy: -50.074 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -469.863270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.863270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.033042 (E_RNA) where: Base-Base interactions energy: -362.803 where: short stacking energy: -146.719 Base-Backbone interact. energy: -0.196 local terms energy: -129.305765 where: bonds (distance) C4'-P energy: -10.167 bonds (distance) P-C4' energy: -24.551 flat angles C4'-P-C4' energy: -26.939 flat angles P-C4'-P energy: -21.031 tors. eta vs tors. theta energy: -46.619 Dist. restrs. and SS energy: 22.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.272 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -594.432451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.432451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.746348 (E_RNA) where: Base-Base interactions energy: -432.749 where: short stacking energy: -167.487 Base-Backbone interact. energy: -0.000 local terms energy: -161.997342 where: bonds (distance) C4'-P energy: -25.505 bonds (distance) P-C4' energy: -27.092 flat angles C4'-P-C4' energy: -34.388 flat angles P-C4'-P energy: -24.812 tors. eta vs tors. theta energy: -50.200 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: 4 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -590.450861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.450861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.570789 (E_RNA) where: Base-Base interactions energy: -431.804 where: short stacking energy: -163.305 Base-Backbone interact. energy: -0.001 local terms energy: -158.766677 where: bonds (distance) C4'-P energy: -25.326 bonds (distance) P-C4' energy: -25.944 flat angles C4'-P-C4' energy: -32.931 flat angles P-C4'-P energy: -25.975 tors. eta vs tors. theta energy: -48.590 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: 5 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -587.116343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.116343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.699800 (E_RNA) where: Base-Base interactions energy: -433.577 where: short stacking energy: -173.367 Base-Backbone interact. energy: -0.002 local terms energy: -154.120817 where: bonds (distance) C4'-P energy: -23.307 bonds (distance) P-C4' energy: -27.731 flat angles C4'-P-C4' energy: -27.345 flat angles P-C4'-P energy: -26.155 tors. eta vs tors. theta energy: -49.583 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -578.814981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.814981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.119301 (E_RNA) where: Base-Base interactions energy: -425.931 where: short stacking energy: -162.099 Base-Backbone interact. energy: -0.002 local terms energy: -153.186907 where: bonds (distance) C4'-P energy: -23.564 bonds (distance) P-C4' energy: -25.445 flat angles C4'-P-C4' energy: -29.982 flat angles P-C4'-P energy: -24.642 tors. eta vs tors. theta energy: -49.553 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -574.484239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.484239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.621670 (E_RNA) where: Base-Base interactions energy: -421.983 where: short stacking energy: -162.515 Base-Backbone interact. energy: -0.172 local terms energy: -152.466391 where: bonds (distance) C4'-P energy: -19.606 bonds (distance) P-C4' energy: -27.160 flat angles C4'-P-C4' energy: -34.295 flat angles P-C4'-P energy: -20.266 tors. eta vs tors. theta energy: -51.140 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -564.442174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.442174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.727669 (E_RNA) where: Base-Base interactions energy: -409.838 where: short stacking energy: -153.305 Base-Backbone interact. energy: -0.005 local terms energy: -154.884912 where: bonds (distance) C4'-P energy: -19.590 bonds (distance) P-C4' energy: -34.243 flat angles C4'-P-C4' energy: -29.140 flat angles P-C4'-P energy: -23.188 tors. eta vs tors. theta energy: -48.724 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -530.009022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.009022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.548524 (E_RNA) where: Base-Base interactions energy: -403.376 where: short stacking energy: -151.500 Base-Backbone interact. energy: -0.067 local terms energy: -127.170211 where: bonds (distance) C4'-P energy: -13.554 bonds (distance) P-C4' energy: -16.419 flat angles C4'-P-C4' energy: -26.598 flat angles P-C4'-P energy: -23.759 tors. eta vs tors. theta energy: -46.839 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -550.471029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.471029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.185209 (E_RNA) where: Base-Base interactions energy: -416.146 where: short stacking energy: -163.755 Base-Backbone interact. energy: -0.005 local terms energy: -135.033753 where: bonds (distance) C4'-P energy: -18.874 bonds (distance) P-C4' energy: -18.265 flat angles C4'-P-C4' energy: -29.979 flat angles P-C4'-P energy: -20.954 tors. eta vs tors. theta energy: -46.962 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: 9, replica: 10 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -528.410895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.410895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.240491 (E_RNA) where: Base-Base interactions energy: -392.223 where: short stacking energy: -150.038 Base-Backbone interact. energy: -0.001 local terms energy: -137.016173 where: bonds (distance) C4'-P energy: -24.536 bonds (distance) P-C4' energy: -19.163 flat angles C4'-P-C4' energy: -28.617 flat angles P-C4'-P energy: -17.758 tors. eta vs tors. theta energy: -46.942 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -452.000939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.000939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.495318 (E_RNA) where: Base-Base interactions energy: -335.271 where: short stacking energy: -125.442 Base-Backbone interact. energy: -0.018 local terms energy: -132.939773 where: bonds (distance) C4'-P energy: -21.011 bonds (distance) P-C4' energy: -24.487 flat angles C4'-P-C4' energy: -29.263 flat angles P-C4'-P energy: -17.500 tors. eta vs tors. theta energy: -40.680 Dist. restrs. and SS energy: 15.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.733 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -595.183309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.183309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.403963 (E_RNA) where: Base-Base interactions energy: -430.599 where: short stacking energy: -165.957 Base-Backbone interact. energy: -0.005 local terms energy: -164.800403 where: bonds (distance) C4'-P energy: -26.367 bonds (distance) P-C4' energy: -35.226 flat angles C4'-P-C4' energy: -29.444 flat angles P-C4'-P energy: -25.775 tors. eta vs tors. theta energy: -47.989 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: 1 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -588.780644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.780644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.086851 (E_RNA) where: Base-Base interactions energy: -431.528 where: short stacking energy: -168.859 Base-Backbone interact. energy: -0.009 local terms energy: -157.549855 where: bonds (distance) C4'-P energy: -23.146 bonds (distance) P-C4' energy: -23.460 flat angles C4'-P-C4' energy: -37.379 flat angles P-C4'-P energy: -23.244 tors. eta vs tors. theta energy: -50.321 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: 346 Temperature: 1.000000 Total energy: -591.252802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.252802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.441126 (E_RNA) where: Base-Base interactions energy: -424.100 where: short stacking energy: -166.685 Base-Backbone interact. energy: -0.001 local terms energy: -167.339945 where: bonds (distance) C4'-P energy: -26.794 bonds (distance) P-C4' energy: -32.020 flat angles C4'-P-C4' energy: -31.281 flat angles P-C4'-P energy: -25.140 tors. eta vs tors. theta energy: -52.106 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: 5 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -581.551082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.551082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.703308 (E_RNA) where: Base-Base interactions energy: -428.719 where: short stacking energy: -162.306 Base-Backbone interact. energy: -0.000 local terms energy: -152.984070 where: bonds (distance) C4'-P energy: -13.188 bonds (distance) P-C4' energy: -27.438 flat angles C4'-P-C4' energy: -34.342 flat angles P-C4'-P energy: -26.469 tors. eta vs tors. theta energy: -51.547 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -569.707400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.707400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.902777 (E_RNA) where: Base-Base interactions energy: -406.725 where: short stacking energy: -153.108 Base-Backbone interact. energy: -0.009 local terms energy: -163.168052 where: bonds (distance) C4'-P energy: -29.005 bonds (distance) P-C4' energy: -30.348 flat angles C4'-P-C4' energy: -32.076 flat angles P-C4'-P energy: -20.161 tors. eta vs tors. theta energy: -51.578 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -560.867838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.867838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.120282 (E_RNA) where: Base-Base interactions energy: -412.782 where: short stacking energy: -152.853 Base-Backbone interact. energy: -0.004 local terms energy: -148.334372 where: bonds (distance) C4'-P energy: -25.949 bonds (distance) P-C4' energy: -29.485 flat angles C4'-P-C4' energy: -24.174 flat angles P-C4'-P energy: -22.610 tors. eta vs tors. theta energy: -46.117 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: 9 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -555.826676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.826676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.000482 (E_RNA) where: Base-Base interactions energy: -420.183 where: short stacking energy: -165.005 Base-Backbone interact. energy: -0.001 local terms energy: -135.816798 where: bonds (distance) C4'-P energy: -23.684 bonds (distance) P-C4' energy: -18.037 flat angles C4'-P-C4' energy: -27.852 flat angles P-C4'-P energy: -18.958 tors. eta vs tors. theta energy: -47.286 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -554.105974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.105974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.837927 (E_RNA) where: Base-Base interactions energy: -410.668 where: short stacking energy: -152.970 Base-Backbone interact. energy: 1.474 local terms energy: -145.643935 where: bonds (distance) C4'-P energy: -24.122 bonds (distance) P-C4' energy: -26.499 flat angles C4'-P-C4' energy: -23.452 flat angles P-C4'-P energy: -23.167 tors. eta vs tors. theta energy: -48.404 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -529.912170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.912170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.737645 (E_RNA) where: Base-Base interactions energy: -386.885 where: short stacking energy: -144.640 Base-Backbone interact. energy: -0.001 local terms energy: -144.922089 where: bonds (distance) C4'-P energy: -18.315 bonds (distance) P-C4' energy: -33.095 flat angles C4'-P-C4' energy: -28.819 flat angles P-C4'-P energy: -17.154 tors. eta vs tors. theta energy: -47.539 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.070 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -471.771355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.771355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.850852 (E_RNA) where: Base-Base interactions energy: -350.605 where: short stacking energy: -132.523 Base-Backbone interact. energy: -0.245 local terms energy: -144.899461 where: bonds (distance) C4'-P energy: -22.345 bonds (distance) P-C4' energy: -23.692 flat angles C4'-P-C4' energy: -32.153 flat angles P-C4'-P energy: -21.773 tors. eta vs tors. theta energy: -44.935 Dist. restrs. and SS energy: 23.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.898 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -597.057855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.057855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.167577 (E_RNA) where: Base-Base interactions energy: -428.257 where: short stacking energy: -164.094 Base-Backbone interact. energy: -0.002 local terms energy: -168.908485 where: bonds (distance) C4'-P energy: -28.508 bonds (distance) P-C4' energy: -32.738 flat angles C4'-P-C4' energy: -30.820 flat angles P-C4'-P energy: -24.750 tors. eta vs tors. theta energy: -52.093 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -590.661916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.661916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.883895 (E_RNA) where: Base-Base interactions energy: -431.578 where: short stacking energy: -165.410 Base-Backbone interact. energy: -0.001 local terms energy: -159.305227 where: bonds (distance) C4'-P energy: -28.248 bonds (distance) P-C4' energy: -23.412 flat angles C4'-P-C4' energy: -32.919 flat angles P-C4'-P energy: -25.185 tors. eta vs tors. theta energy: -49.541 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -583.128332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.128332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.395737 (E_RNA) where: Base-Base interactions energy: -427.514 where: short stacking energy: -163.153 Base-Backbone interact. energy: -0.003 local terms energy: -155.878520 where: bonds (distance) C4'-P energy: -20.347 bonds (distance) P-C4' energy: -27.904 flat angles C4'-P-C4' energy: -30.952 flat angles P-C4'-P energy: -25.330 tors. eta vs tors. theta energy: -51.345 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: 5 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -577.794973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.794973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.041420 (E_RNA) where: Base-Base interactions energy: -417.289 where: short stacking energy: -156.937 Base-Backbone interact. energy: -0.122 local terms energy: -160.630481 where: bonds (distance) C4'-P energy: -25.423 bonds (distance) P-C4' energy: -28.290 flat angles C4'-P-C4' energy: -30.413 flat angles P-C4'-P energy: -27.363 tors. eta vs tors. theta energy: -49.142 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -574.925180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.925180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.079781 (E_RNA) where: Base-Base interactions energy: -418.566 where: short stacking energy: -162.337 Base-Backbone interact. energy: -0.000 local terms energy: -156.513693 where: bonds (distance) C4'-P energy: -25.047 bonds (distance) P-C4' energy: -27.665 flat angles C4'-P-C4' energy: -33.009 flat angles P-C4'-P energy: -22.902 tors. eta vs tors. theta energy: -47.890 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: 6 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -564.690907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.690907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.258517 (E_RNA) where: Base-Base interactions energy: -416.716 where: short stacking energy: -160.553 Base-Backbone interact. energy: -0.122 local terms energy: -148.421018 where: bonds (distance) C4'-P energy: -17.357 bonds (distance) P-C4' energy: -26.464 flat angles C4'-P-C4' energy: -32.090 flat angles P-C4'-P energy: -23.355 tors. eta vs tors. theta energy: -49.155 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: 9 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -566.856595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.856595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.247455 (E_RNA) where: Base-Base interactions energy: -413.433 where: short stacking energy: -158.095 Base-Backbone interact. energy: -0.002 local terms energy: -153.811852 where: bonds (distance) C4'-P energy: -28.139 bonds (distance) P-C4' energy: -33.410 flat angles C4'-P-C4' energy: -25.925 flat angles P-C4'-P energy: -18.845 tors. eta vs tors. theta energy: -47.493 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -536.256401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.256401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.588736 (E_RNA) where: Base-Base interactions energy: -393.679 where: short stacking energy: -149.521 Base-Backbone interact. energy: -0.009 local terms energy: -142.901363 where: bonds (distance) C4'-P energy: -19.329 bonds (distance) P-C4' energy: -26.214 flat angles C4'-P-C4' energy: -26.895 flat angles P-C4'-P energy: -21.657 tors. eta vs tors. theta energy: -48.807 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -533.170702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.170702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.826763 (E_RNA) where: Base-Base interactions energy: -404.928 where: short stacking energy: -154.384 Base-Backbone interact. energy: -0.079 local terms energy: -128.819606 where: bonds (distance) C4'-P energy: -18.842 bonds (distance) P-C4' energy: -19.083 flat angles C4'-P-C4' energy: -27.766 flat angles P-C4'-P energy: -15.672 tors. eta vs tors. theta energy: -47.458 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -469.866716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.866716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.806180 (E_RNA) where: Base-Base interactions energy: -366.489 where: short stacking energy: -142.024 Base-Backbone interact. energy: -0.004 local terms energy: -124.570203 where: bonds (distance) C4'-P energy: -28.366 bonds (distance) P-C4' energy: -10.643 flat angles C4'-P-C4' energy: -21.955 flat angles P-C4'-P energy: -17.893 tors. eta vs tors. theta energy: -45.714 Dist. restrs. and SS energy: 20.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -600.329523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.329523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.455251 (E_RNA) where: Base-Base interactions energy: -437.063 where: short stacking energy: -168.496 Base-Backbone interact. energy: -0.005 local terms energy: -163.387717 where: bonds (distance) C4'-P energy: -24.978 bonds (distance) P-C4' energy: -28.078 flat angles C4'-P-C4' energy: -32.949 flat angles P-C4'-P energy: -25.999 tors. eta vs tors. theta energy: -51.384 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: 348 Temperature: 0.950000 Total energy: -593.025209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.025209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.211085 (E_RNA) where: Base-Base interactions energy: -432.496 where: short stacking energy: -164.358 Base-Backbone interact. energy: -0.002 local terms energy: -160.713605 where: bonds (distance) C4'-P energy: -26.223 bonds (distance) P-C4' energy: -24.486 flat angles C4'-P-C4' energy: -33.428 flat angles P-C4'-P energy: -26.394 tors. eta vs tors. theta energy: -50.182 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -591.076712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.076712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.407718 (E_RNA) where: Base-Base interactions energy: -430.311 where: short stacking energy: -165.123 Base-Backbone interact. energy: -0.002 local terms energy: -161.095042 where: bonds (distance) C4'-P energy: -27.748 bonds (distance) P-C4' energy: -24.369 flat angles C4'-P-C4' energy: -31.345 flat angles P-C4'-P energy: -27.287 tors. eta vs tors. theta energy: -50.346 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: 5 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -584.324401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.324401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.565162 (E_RNA) where: Base-Base interactions energy: -419.495 where: short stacking energy: -163.687 Base-Backbone interact. energy: -0.001 local terms energy: -165.068635 where: bonds (distance) C4'-P energy: -31.703 bonds (distance) P-C4' energy: -24.388 flat angles C4'-P-C4' energy: -30.549 flat angles P-C4'-P energy: -25.977 tors. eta vs tors. theta energy: -52.451 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -574.953139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.953139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.315381 (E_RNA) where: Base-Base interactions energy: -424.434 where: short stacking energy: -165.791 Base-Backbone interact. energy: -0.041 local terms energy: -150.840012 where: bonds (distance) C4'-P energy: -27.613 bonds (distance) P-C4' energy: -28.388 flat angles C4'-P-C4' energy: -26.096 flat angles P-C4'-P energy: -18.697 tors. eta vs tors. theta energy: -50.046 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: 6 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -556.097107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.097107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.526922 (E_RNA) where: Base-Base interactions energy: -405.546 where: short stacking energy: -155.655 Base-Backbone interact. energy: -0.002 local terms energy: -150.978600 where: bonds (distance) C4'-P energy: -25.874 bonds (distance) P-C4' energy: -28.204 flat angles C4'-P-C4' energy: -27.411 flat angles P-C4'-P energy: -21.660 tors. eta vs tors. theta energy: -47.830 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: 8 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -556.038222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.038222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.340604 (E_RNA) where: Base-Base interactions energy: -414.548 where: short stacking energy: -161.534 Base-Backbone interact. energy: -0.003 local terms energy: -141.789815 where: bonds (distance) C4'-P energy: -17.404 bonds (distance) P-C4' energy: -22.433 flat angles C4'-P-C4' energy: -31.946 flat angles P-C4'-P energy: -21.331 tors. eta vs tors. theta energy: -48.676 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: 348 Temperature: 1.250000 Total energy: -551.170276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.170276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.431792 (E_RNA) where: Base-Base interactions energy: -408.306 where: short stacking energy: -152.910 Base-Backbone interact. energy: -0.001 local terms energy: -143.124430 where: bonds (distance) C4'-P energy: -18.666 bonds (distance) P-C4' energy: -23.122 flat angles C4'-P-C4' energy: -27.754 flat angles P-C4'-P energy: -23.678 tors. eta vs tors. theta energy: -49.905 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: 10 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -536.490194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.490194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.111361 (E_RNA) where: Base-Base interactions energy: -398.158 where: short stacking energy: -143.149 Base-Backbone interact. energy: -0.157 local terms energy: -138.796283 where: bonds (distance) C4'-P energy: -23.258 bonds (distance) P-C4' energy: -20.481 flat angles C4'-P-C4' energy: -29.009 flat angles P-C4'-P energy: -17.855 tors. eta vs tors. theta energy: -48.193 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: 3 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -454.381760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.381760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.295245 (E_RNA) where: Base-Base interactions energy: -350.531 where: short stacking energy: -138.899 Base-Backbone interact. energy: -0.005 local terms energy: -122.759407 where: bonds (distance) C4'-P energy: -22.973 bonds (distance) P-C4' energy: -13.765 flat angles C4'-P-C4' energy: -27.858 flat angles P-C4'-P energy: -13.851 tors. eta vs tors. theta energy: -44.313 Dist. restrs. and SS energy: 18.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -605.869374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.869374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.051907 (E_RNA) where: Base-Base interactions energy: -437.570 where: short stacking energy: -167.072 Base-Backbone interact. energy: -0.000 local terms energy: -168.481845 where: bonds (distance) C4'-P energy: -27.945 bonds (distance) P-C4' energy: -29.719 flat angles C4'-P-C4' energy: -33.410 flat angles P-C4'-P energy: -26.887 tors. eta vs tors. theta energy: -50.520 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: 1 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -588.168364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.168364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.610481 (E_RNA) where: Base-Base interactions energy: -423.446 where: short stacking energy: -164.113 Base-Backbone interact. energy: -0.123 local terms energy: -165.041610 where: bonds (distance) C4'-P energy: -27.021 bonds (distance) P-C4' energy: -29.198 flat angles C4'-P-C4' energy: -33.357 flat angles P-C4'-P energy: -24.643 tors. eta vs tors. theta energy: -50.822 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -578.852769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.852769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.962808 (E_RNA) where: Base-Base interactions energy: -420.162 where: short stacking energy: -160.949 Base-Backbone interact. energy: -0.001 local terms energy: -158.807670 where: bonds (distance) C4'-P energy: -27.618 bonds (distance) P-C4' energy: -24.273 flat angles C4'-P-C4' energy: -32.331 flat angles P-C4'-P energy: -25.160 tors. eta vs tors. theta energy: -49.427 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -581.184496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.184496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.441231 (E_RNA) where: Base-Base interactions energy: -424.089 where: short stacking energy: -162.928 Base-Backbone interact. energy: -0.001 local terms energy: -157.577806 where: bonds (distance) C4'-P energy: -30.635 bonds (distance) P-C4' energy: -19.155 flat angles C4'-P-C4' energy: -32.249 flat angles P-C4'-P energy: -26.364 tors. eta vs tors. theta energy: -49.174 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -574.556721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.556721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.723931 (E_RNA) where: Base-Base interactions energy: -429.435 where: short stacking energy: -167.371 Base-Backbone interact. energy: -0.000 local terms energy: -145.288764 where: bonds (distance) C4'-P energy: -23.080 bonds (distance) P-C4' energy: -15.563 flat angles C4'-P-C4' energy: -32.268 flat angles P-C4'-P energy: -24.377 tors. eta vs tors. theta energy: -50.000 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: 6 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -561.395759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.395759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.644776 (E_RNA) where: Base-Base interactions energy: -419.967 where: short stacking energy: -164.252 Base-Backbone interact. energy: -0.005 local terms energy: -141.672757 where: bonds (distance) C4'-P energy: -18.449 bonds (distance) P-C4' energy: -18.244 flat angles C4'-P-C4' energy: -33.352 flat angles P-C4'-P energy: -21.871 tors. eta vs tors. theta energy: -49.756 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -567.028342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.028342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.141487 (E_RNA) where: Base-Base interactions energy: -407.278 where: short stacking energy: -154.276 Base-Backbone interact. energy: 1.981 local terms energy: -162.376946 where: bonds (distance) C4'-P energy: -28.822 bonds (distance) P-C4' energy: -26.440 flat angles C4'-P-C4' energy: -32.784 flat angles P-C4'-P energy: -23.473 tors. eta vs tors. theta energy: -50.859 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.533 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -522.674029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.674029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.333739 (E_RNA) where: Base-Base interactions energy: -384.495 where: short stacking energy: -139.963 Base-Backbone interact. energy: -0.175 local terms energy: -138.663239 where: bonds (distance) C4'-P energy: -21.727 bonds (distance) P-C4' energy: -17.345 flat angles C4'-P-C4' energy: -32.735 flat angles P-C4'-P energy: -19.954 tors. eta vs tors. theta energy: -46.901 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -534.950236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.950236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.357853 (E_RNA) where: Base-Base interactions energy: -404.983 where: short stacking energy: -155.795 Base-Backbone interact. energy: -0.001 local terms energy: -130.373886 where: bonds (distance) C4'-P energy: -19.510 bonds (distance) P-C4' energy: -16.664 flat angles C4'-P-C4' energy: -31.093 flat angles P-C4'-P energy: -16.654 tors. eta vs tors. theta energy: -46.453 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -439.839145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.839145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.942984 (E_RNA) where: Base-Base interactions energy: -342.880 where: short stacking energy: -129.520 Base-Backbone interact. energy: -0.203 local terms energy: -113.860023 where: bonds (distance) C4'-P energy: -18.770 bonds (distance) P-C4' energy: -19.067 flat angles C4'-P-C4' energy: -25.710 flat angles P-C4'-P energy: -17.967 tors. eta vs tors. theta energy: -32.346 Dist. restrs. and SS energy: 17.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -601.097411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.097411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.275330 (E_RNA) where: Base-Base interactions energy: -428.924 where: short stacking energy: -166.630 Base-Backbone interact. energy: -0.001 local terms energy: -172.350606 where: bonds (distance) C4'-P energy: -30.106 bonds (distance) P-C4' energy: -34.608 flat angles C4'-P-C4' energy: -33.379 flat angles P-C4'-P energy: -24.251 tors. eta vs tors. theta energy: -50.006 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -587.492090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.492090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.805069 (E_RNA) where: Base-Base interactions energy: -431.807 where: short stacking energy: -167.578 Base-Backbone interact. energy: -0.001 local terms energy: -155.996568 where: bonds (distance) C4'-P energy: -26.890 bonds (distance) P-C4' energy: -23.109 flat angles C4'-P-C4' energy: -31.630 flat angles P-C4'-P energy: -25.295 tors. eta vs tors. theta energy: -49.072 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: 4 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -581.158231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.158231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.360329 (E_RNA) where: Base-Base interactions energy: -428.857 where: short stacking energy: -165.247 Base-Backbone interact. energy: -0.001 local terms energy: -152.502815 where: bonds (distance) C4'-P energy: -25.798 bonds (distance) P-C4' energy: -24.044 flat angles C4'-P-C4' energy: -31.543 flat angles P-C4'-P energy: -22.311 tors. eta vs tors. theta energy: -48.807 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -579.208376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.208376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.468587 (E_RNA) where: Base-Base interactions energy: -426.136 where: short stacking energy: -166.087 Base-Backbone interact. energy: -0.001 local terms energy: -153.330828 where: bonds (distance) C4'-P energy: -20.903 bonds (distance) P-C4' energy: -26.472 flat angles C4'-P-C4' energy: -32.837 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: -48.986 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -571.140862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.140862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.405955 (E_RNA) where: Base-Base interactions energy: -407.511 where: short stacking energy: -151.677 Base-Backbone interact. energy: -0.012 local terms energy: -163.882772 where: bonds (distance) C4'-P energy: -28.521 bonds (distance) P-C4' energy: -23.976 flat angles C4'-P-C4' energy: -34.966 flat angles P-C4'-P energy: -25.661 tors. eta vs tors. theta energy: -50.759 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: 6 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -571.103609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.103609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.131644 (E_RNA) where: Base-Base interactions energy: -427.837 where: short stacking energy: -161.482 Base-Backbone interact. energy: -0.001 local terms energy: -143.300508 where: bonds (distance) C4'-P energy: -19.106 bonds (distance) P-C4' energy: -24.153 flat angles C4'-P-C4' energy: -31.570 flat angles P-C4'-P energy: -19.114 tors. eta vs tors. theta energy: -49.358 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -547.280905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.280905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.439898 (E_RNA) where: Base-Base interactions energy: -412.554 where: short stacking energy: -159.029 Base-Backbone interact. energy: 0.476 local terms energy: -135.361734 where: bonds (distance) C4'-P energy: -24.649 bonds (distance) P-C4' energy: -25.820 flat angles C4'-P-C4' energy: -24.901 flat angles P-C4'-P energy: -12.682 tors. eta vs tors. theta energy: -47.310 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -523.708447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.708447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.922390 (E_RNA) where: Base-Base interactions energy: -395.373 where: short stacking energy: -155.077 Base-Backbone interact. energy: -0.020 local terms energy: -129.528848 where: bonds (distance) C4'-P energy: -17.421 bonds (distance) P-C4' energy: -22.702 flat angles C4'-P-C4' energy: -24.273 flat angles P-C4'-P energy: -19.571 tors. eta vs tors. theta energy: -45.562 Dist. restrs. and SS energy: 1.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -539.124950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.124950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.354366 (E_RNA) where: Base-Base interactions energy: -392.093 where: short stacking energy: -144.447 Base-Backbone interact. energy: -0.001 local terms energy: -147.260174 where: bonds (distance) C4'-P energy: -25.160 bonds (distance) P-C4' energy: -23.612 flat angles C4'-P-C4' energy: -28.910 flat angles P-C4'-P energy: -23.714 tors. eta vs tors. theta energy: -45.865 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -440.167555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.167555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.149590 (E_RNA) where: Base-Base interactions energy: -322.390 where: short stacking energy: -129.879 Base-Backbone interact. energy: -0.113 local terms energy: -137.646351 where: bonds (distance) C4'-P energy: -26.424 bonds (distance) P-C4' energy: -32.456 flat angles C4'-P-C4' energy: -30.131 flat angles P-C4'-P energy: -11.343 tors. eta vs tors. theta energy: -37.292 Dist. restrs. and SS energy: 19.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -601.594453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.594453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.997889 (E_RNA) where: Base-Base interactions energy: -434.655 where: short stacking energy: -170.576 Base-Backbone interact. energy: -0.001 local terms energy: -167.341794 where: bonds (distance) C4'-P energy: -25.695 bonds (distance) P-C4' energy: -27.774 flat angles C4'-P-C4' energy: -36.384 flat angles P-C4'-P energy: -25.527 tors. eta vs tors. theta energy: -51.962 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: 4 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -586.692965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.692965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.879970 (E_RNA) where: Base-Base interactions energy: -431.725 where: short stacking energy: -165.823 Base-Backbone interact. energy: -0.006 local terms energy: -155.548870 where: bonds (distance) C4'-P energy: -25.378 bonds (distance) P-C4' energy: -29.337 flat angles C4'-P-C4' energy: -27.563 flat angles P-C4'-P energy: -24.522 tors. eta vs tors. theta energy: -48.750 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.400 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -590.499258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.499258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.572971 (E_RNA) where: Base-Base interactions energy: -430.400 where: short stacking energy: -162.737 Base-Backbone interact. energy: -0.001 local terms energy: -160.171720 where: bonds (distance) C4'-P energy: -28.065 bonds (distance) P-C4' energy: -30.547 flat angles C4'-P-C4' energy: -30.884 flat angles P-C4'-P energy: -20.802 tors. eta vs tors. theta energy: -49.874 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: 5 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -578.921425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.921425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.049722 (E_RNA) where: Base-Base interactions energy: -421.273 where: short stacking energy: -157.503 Base-Backbone interact. energy: -0.001 local terms energy: -157.776367 where: bonds (distance) C4'-P energy: -25.117 bonds (distance) P-C4' energy: -25.302 flat angles C4'-P-C4' energy: -29.978 flat angles P-C4'-P energy: -26.869 tors. eta vs tors. theta energy: -50.510 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: 2 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -557.462414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.462414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.378380 (E_RNA) where: Base-Base interactions energy: -407.767 where: short stacking energy: -154.194 Base-Backbone interact. energy: -0.023 local terms energy: -150.809422 where: bonds (distance) C4'-P energy: -28.649 bonds (distance) P-C4' energy: -23.331 flat angles C4'-P-C4' energy: -30.359 flat angles P-C4'-P energy: -20.098 tors. eta vs tors. theta energy: -48.372 Dist. restrs. and SS energy: 0.916 (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: 8 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -562.115142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.115142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.294441 (E_RNA) where: Base-Base interactions energy: -406.134 where: short stacking energy: -148.556 Base-Backbone interact. energy: -0.010 local terms energy: -156.235587 where: bonds (distance) C4'-P energy: -28.690 bonds (distance) P-C4' energy: -26.801 flat angles C4'-P-C4' energy: -30.020 flat angles P-C4'-P energy: -20.711 tors. eta vs tors. theta energy: -50.013 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -570.390154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.390154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.466705 (E_RNA) where: Base-Base interactions energy: -419.496 where: short stacking energy: -157.339 Base-Backbone interact. energy: -0.007 local terms energy: -150.964269 where: bonds (distance) C4'-P energy: -23.282 bonds (distance) P-C4' energy: -22.937 flat angles C4'-P-C4' energy: -28.157 flat angles P-C4'-P energy: -25.682 tors. eta vs tors. theta energy: -50.905 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -542.777685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.777685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.391803 (E_RNA) where: Base-Base interactions energy: -396.996 where: short stacking energy: -154.737 Base-Backbone interact. energy: -0.293 local terms energy: -146.102022 where: bonds (distance) C4'-P energy: -25.945 bonds (distance) P-C4' energy: -21.267 flat angles C4'-P-C4' energy: -28.400 flat angles P-C4'-P energy: -21.841 tors. eta vs tors. theta energy: -48.650 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -530.643515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.643515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.187843 (E_RNA) where: Base-Base interactions energy: -396.116 where: short stacking energy: -149.253 Base-Backbone interact. energy: -0.450 local terms energy: -134.621486 where: bonds (distance) C4'-P energy: -17.909 bonds (distance) P-C4' energy: -19.512 flat angles C4'-P-C4' energy: -27.464 flat angles P-C4'-P energy: -20.889 tors. eta vs tors. theta energy: -48.848 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: 10, replica: 3 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -447.642218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.642218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.370866 (E_RNA) where: Base-Base interactions energy: -330.711 where: short stacking energy: -137.388 Base-Backbone interact. energy: -0.007 local terms energy: -137.653509 where: bonds (distance) C4'-P energy: -24.435 bonds (distance) P-C4' energy: -25.092 flat angles C4'-P-C4' energy: -28.672 flat angles P-C4'-P energy: -15.270 tors. eta vs tors. theta energy: -44.184 Dist. restrs. and SS energy: 20.729 (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: 1 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -602.281499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.281499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.478674 (E_RNA) where: Base-Base interactions energy: -434.266 where: short stacking energy: -167.284 Base-Backbone interact. energy: -0.002 local terms energy: -168.211078 where: bonds (distance) C4'-P energy: -29.841 bonds (distance) P-C4' energy: -27.277 flat angles C4'-P-C4' energy: -36.017 flat angles P-C4'-P energy: -22.836 tors. eta vs tors. theta energy: -52.241 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -591.796374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.796374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.028903 (E_RNA) where: Base-Base interactions energy: -437.642 where: short stacking energy: -169.234 Base-Backbone interact. energy: -0.001 local terms energy: -155.851939 where: bonds (distance) C4'-P energy: -24.526 bonds (distance) P-C4' energy: -26.196 flat angles C4'-P-C4' energy: -30.513 flat angles P-C4'-P energy: -23.112 tors. eta vs tors. theta energy: -51.505 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.466 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -590.366055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.366055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.485273 (E_RNA) where: Base-Base interactions energy: -425.191 where: short stacking energy: -159.516 Base-Backbone interact. energy: -0.000 local terms energy: -165.294428 where: bonds (distance) C4'-P energy: -26.901 bonds (distance) P-C4' energy: -25.050 flat angles C4'-P-C4' energy: -34.001 flat angles P-C4'-P energy: -27.875 tors. eta vs tors. theta energy: -51.468 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -577.558069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.558069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.991292 (E_RNA) where: Base-Base interactions energy: -425.719 where: short stacking energy: -166.122 Base-Backbone interact. energy: -0.001 local terms energy: -152.271438 where: bonds (distance) C4'-P energy: -25.403 bonds (distance) P-C4' energy: -20.788 flat angles C4'-P-C4' energy: -30.931 flat angles P-C4'-P energy: -25.377 tors. eta vs tors. theta energy: -49.772 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -568.441906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.441906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.774326 (E_RNA) where: Base-Base interactions energy: -413.057 where: short stacking energy: -157.905 Base-Backbone interact. energy: 1.036 local terms energy: -157.033868 where: bonds (distance) C4'-P energy: -21.565 bonds (distance) P-C4' energy: -29.355 flat angles C4'-P-C4' energy: -31.773 flat angles P-C4'-P energy: -24.390 tors. eta vs tors. theta energy: -49.951 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.280 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -552.228687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.228687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.460959 (E_RNA) where: Base-Base interactions energy: -420.812 where: short stacking energy: -164.246 Base-Backbone interact. energy: -0.003 local terms energy: -131.645262 where: bonds (distance) C4'-P energy: -20.673 bonds (distance) P-C4' energy: -15.291 flat angles C4'-P-C4' energy: -26.241 flat angles P-C4'-P energy: -22.624 tors. eta vs tors. theta energy: -46.817 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: 9 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -548.694942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.694942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.427968 (E_RNA) where: Base-Base interactions energy: -405.656 where: short stacking energy: -153.616 Base-Backbone interact. energy: -0.032 local terms energy: -143.739410 where: bonds (distance) C4'-P energy: -23.945 bonds (distance) P-C4' energy: -19.989 flat angles C4'-P-C4' energy: -30.800 flat angles P-C4'-P energy: -22.913 tors. eta vs tors. theta energy: -46.093 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: 6 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -542.088539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.088539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.444056 (E_RNA) where: Base-Base interactions energy: -397.386 where: short stacking energy: -154.217 Base-Backbone interact. energy: 0.011 local terms energy: -145.068415 where: bonds (distance) C4'-P energy: -20.941 bonds (distance) P-C4' energy: -23.891 flat angles C4'-P-C4' energy: -28.853 flat angles P-C4'-P energy: -23.379 tors. eta vs tors. theta energy: -48.004 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -474.672007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.672007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.571900 (E_RNA) where: Base-Base interactions energy: -366.333 where: short stacking energy: -140.204 Base-Backbone interact. energy: 0.494 local terms energy: -132.732608 where: bonds (distance) C4'-P energy: -19.867 bonds (distance) P-C4' energy: -24.599 flat angles C4'-P-C4' energy: -28.791 flat angles P-C4'-P energy: -17.856 tors. eta vs tors. theta energy: -41.619 Dist. restrs. and SS energy: 23.900 (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: 10 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -506.584884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.584884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.986916 (E_RNA) where: Base-Base interactions energy: -370.524 where: short stacking energy: -139.298 Base-Backbone interact. energy: -0.577 local terms energy: -136.410883 where: bonds (distance) C4'-P energy: -25.527 bonds (distance) P-C4' energy: -22.365 flat angles C4'-P-C4' energy: -26.048 flat angles P-C4'-P energy: -16.577 tors. eta vs tors. theta energy: -45.894 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.524 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -596.900174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.900174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.033642 (E_RNA) where: Base-Base interactions energy: -424.968 where: short stacking energy: -167.201 Base-Backbone interact. energy: -0.003 local terms energy: -172.062496 where: bonds (distance) C4'-P energy: -29.665 bonds (distance) P-C4' energy: -32.305 flat angles C4'-P-C4' energy: -33.120 flat angles P-C4'-P energy: -28.166 tors. eta vs tors. theta energy: -48.806 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: 353 Temperature: 0.950000 Total energy: -577.214904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.214904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.428763 (E_RNA) where: Base-Base interactions energy: -419.666 where: short stacking energy: -162.098 Base-Backbone interact. energy: 0.397 local terms energy: -158.159871 where: bonds (distance) C4'-P energy: -22.828 bonds (distance) P-C4' energy: -30.981 flat angles C4'-P-C4' energy: -31.961 flat angles P-C4'-P energy: -25.733 tors. eta vs tors. theta energy: -46.657 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -579.510456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.510456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.732897 (E_RNA) where: Base-Base interactions energy: -420.472 where: short stacking energy: -161.855 Base-Backbone interact. energy: -0.001 local terms energy: -159.260205 where: bonds (distance) C4'-P energy: -31.640 bonds (distance) P-C4' energy: -27.756 flat angles C4'-P-C4' energy: -25.821 flat angles P-C4'-P energy: -24.813 tors. eta vs tors. theta energy: -49.230 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: 353 Temperature: 1.050000 Total energy: -584.891252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.891252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.155588 (E_RNA) where: Base-Base interactions energy: -422.297 where: short stacking energy: -162.919 Base-Backbone interact. energy: -0.001 local terms energy: -162.856924 where: bonds (distance) C4'-P energy: -31.610 bonds (distance) P-C4' energy: -25.155 flat angles C4'-P-C4' energy: -32.698 flat angles P-C4'-P energy: -21.942 tors. eta vs tors. theta energy: -51.452 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: 7 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -573.728421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.728421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.073016 (E_RNA) where: Base-Base interactions energy: -416.341 where: short stacking energy: -159.838 Base-Backbone interact. energy: -0.001 local terms energy: -157.731398 where: bonds (distance) C4'-P energy: -21.892 bonds (distance) P-C4' energy: -27.544 flat angles C4'-P-C4' energy: -33.591 flat angles P-C4'-P energy: -25.647 tors. eta vs tors. theta energy: -49.057 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: 353 Temperature: 1.150000 Total energy: -565.570512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.570512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.783966 (E_RNA) where: Base-Base interactions energy: -415.665 where: short stacking energy: -157.107 Base-Backbone interact. energy: -0.016 local terms energy: -150.102860 where: bonds (distance) C4'-P energy: -18.943 bonds (distance) P-C4' energy: -24.693 flat angles C4'-P-C4' energy: -34.245 flat angles P-C4'-P energy: -23.194 tors. eta vs tors. theta energy: -49.027 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: 2 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -554.670471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.670471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.002470 (E_RNA) where: Base-Base interactions energy: -401.686 where: short stacking energy: -154.605 Base-Backbone interact. energy: -0.003 local terms energy: -153.921850 where: bonds (distance) C4'-P energy: -26.934 bonds (distance) P-C4' energy: -30.810 flat angles C4'-P-C4' energy: -28.720 flat angles P-C4'-P energy: -21.108 tors. eta vs tors. theta energy: -46.350 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.608 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -537.797314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.797314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.616781 (E_RNA) where: Base-Base interactions energy: -396.317 where: short stacking energy: -155.529 Base-Backbone interact. energy: -0.040 local terms energy: -142.260039 where: bonds (distance) C4'-P energy: -18.231 bonds (distance) P-C4' energy: -23.482 flat angles C4'-P-C4' energy: -31.703 flat angles P-C4'-P energy: -20.012 tors. eta vs tors. theta energy: -48.832 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: 9, replica: 3 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -446.801118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.801118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.770299 (E_RNA) where: Base-Base interactions energy: -340.298 where: short stacking energy: -127.828 Base-Backbone interact. energy: -0.004 local terms energy: -128.468491 where: bonds (distance) C4'-P energy: -26.413 bonds (distance) P-C4' energy: -22.539 flat angles C4'-P-C4' energy: -27.438 flat angles P-C4'-P energy: -13.623 tors. eta vs tors. theta energy: -38.456 Dist. restrs. and SS energy: 21.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -510.780771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.780771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.959660 (E_RNA) where: Base-Base interactions energy: -390.031 where: short stacking energy: -142.970 Base-Backbone interact. energy: -0.003 local terms energy: -121.073723 where: bonds (distance) C4'-P energy: -18.426 bonds (distance) P-C4' energy: -19.316 flat angles C4'-P-C4' energy: -21.115 flat angles P-C4'-P energy: -16.157 tors. eta vs tors. theta energy: -46.059 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -601.377108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.377108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.627702 (E_RNA) where: Base-Base interactions energy: -435.578 where: short stacking energy: -169.253 Base-Backbone interact. energy: -0.156 local terms energy: -165.893209 where: bonds (distance) C4'-P energy: -27.883 bonds (distance) P-C4' energy: -27.980 flat angles C4'-P-C4' energy: -32.776 flat angles P-C4'-P energy: -24.876 tors. eta vs tors. theta energy: -52.378 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: 5 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -581.516973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.516973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.760734 (E_RNA) where: Base-Base interactions energy: -424.755 where: short stacking energy: -160.683 Base-Backbone interact. energy: -0.001 local terms energy: -157.003938 where: bonds (distance) C4'-P energy: -25.699 bonds (distance) P-C4' energy: -29.800 flat angles C4'-P-C4' energy: -27.827 flat angles P-C4'-P energy: -23.881 tors. eta vs tors. theta energy: -49.796 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -583.962667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.962667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.028375 (E_RNA) where: Base-Base interactions energy: -420.250 where: short stacking energy: -162.288 Base-Backbone interact. energy: -0.013 local terms energy: -163.764911 where: bonds (distance) C4'-P energy: -27.542 bonds (distance) P-C4' energy: -29.961 flat angles C4'-P-C4' energy: -32.929 flat angles P-C4'-P energy: -23.813 tors. eta vs tors. theta energy: -49.520 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: 354 Temperature: 1.050000 Total energy: -573.463647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.463647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.732753 (E_RNA) where: Base-Base interactions energy: -413.577 where: short stacking energy: -157.076 Base-Backbone interact. energy: -0.001 local terms energy: -160.154665 where: bonds (distance) C4'-P energy: -28.883 bonds (distance) P-C4' energy: -26.340 flat angles C4'-P-C4' energy: -27.627 flat angles P-C4'-P energy: -27.729 tors. eta vs tors. theta energy: -49.576 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: 9 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -574.599405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.599405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.773494 (E_RNA) where: Base-Base interactions energy: -424.647 where: short stacking energy: -166.255 Base-Backbone interact. energy: -0.013 local terms energy: -150.113714 where: bonds (distance) C4'-P energy: -19.594 bonds (distance) P-C4' energy: -29.154 flat angles C4'-P-C4' energy: -31.305 flat angles P-C4'-P energy: -17.809 tors. eta vs tors. theta energy: -52.252 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: 6, replica: 7 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -567.803144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.803144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.157255 (E_RNA) where: Base-Base interactions energy: -409.422 where: short stacking energy: -159.239 Base-Backbone interact. energy: -0.002 local terms energy: -158.733398 where: bonds (distance) C4'-P energy: -21.838 bonds (distance) P-C4' energy: -32.285 flat angles C4'-P-C4' energy: -27.979 flat angles P-C4'-P energy: -24.537 tors. eta vs tors. theta energy: -52.093 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: 354 Temperature: 1.200000 Total energy: -546.268804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.268804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.609688 (E_RNA) where: Base-Base interactions energy: -414.667 where: short stacking energy: -155.274 Base-Backbone interact. energy: 2.029 local terms energy: -135.376557 where: bonds (distance) C4'-P energy: -22.022 bonds (distance) P-C4' energy: -18.673 flat angles C4'-P-C4' energy: -30.299 flat angles P-C4'-P energy: -17.857 tors. eta vs tors. theta energy: -46.525 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.404 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -544.056446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.056446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.590237 (E_RNA) where: Base-Base interactions energy: -395.476 where: short stacking energy: -146.697 Base-Backbone interact. energy: -0.001 local terms energy: -149.113785 where: bonds (distance) C4'-P energy: -24.248 bonds (distance) P-C4' energy: -24.760 flat angles C4'-P-C4' energy: -31.597 flat angles P-C4'-P energy: -19.828 tors. eta vs tors. theta energy: -48.681 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: 10 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -536.419504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.419504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.980606 (E_RNA) where: Base-Base interactions energy: -400.934 where: short stacking energy: -149.822 Base-Backbone interact. energy: -0.003 local terms energy: -136.042817 where: bonds (distance) C4'-P energy: -21.113 bonds (distance) P-C4' energy: -24.412 flat angles C4'-P-C4' energy: -26.622 flat angles P-C4'-P energy: -13.140 tors. eta vs tors. theta energy: -50.756 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -421.536436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.536436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.566677 (E_RNA) where: Base-Base interactions energy: -330.114 where: short stacking energy: -134.477 Base-Backbone interact. energy: -0.022 local terms energy: -111.430557 where: bonds (distance) C4'-P energy: -19.192 bonds (distance) P-C4' energy: -18.825 flat angles C4'-P-C4' energy: -19.031 flat angles P-C4'-P energy: -14.867 tors. eta vs tors. theta energy: -39.516 Dist. restrs. and SS energy: 20.030 (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: 1 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -596.735276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.735276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.023818 (E_RNA) where: Base-Base interactions energy: -432.253 where: short stacking energy: -168.885 Base-Backbone interact. energy: -0.001 local terms energy: -164.770295 where: bonds (distance) C4'-P energy: -24.923 bonds (distance) P-C4' energy: -29.083 flat angles C4'-P-C4' energy: -33.943 flat angles P-C4'-P energy: -26.004 tors. eta vs tors. theta energy: -50.817 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: 5 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -577.486095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.486095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.635667 (E_RNA) where: Base-Base interactions energy: -419.198 where: short stacking energy: -157.484 Base-Backbone interact. energy: -0.001 local terms energy: -158.437271 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -31.276 flat angles C4'-P-C4' energy: -29.652 flat angles P-C4'-P energy: -26.999 tors. eta vs tors. theta energy: -44.834 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: 8 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -589.100449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.100449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.405851 (E_RNA) where: Base-Base interactions energy: -423.589 where: short stacking energy: -166.683 Base-Backbone interact. energy: -0.020 local terms energy: -165.797504 where: bonds (distance) C4'-P energy: -23.410 bonds (distance) P-C4' energy: -29.866 flat angles C4'-P-C4' energy: -34.075 flat angles P-C4'-P energy: -24.868 tors. eta vs tors. theta energy: -53.579 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -580.737018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.737018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.258730 (E_RNA) where: Base-Base interactions energy: -424.883 where: short stacking energy: -163.926 Base-Backbone interact. energy: -0.003 local terms energy: -156.372014 where: bonds (distance) C4'-P energy: -30.856 bonds (distance) P-C4' energy: -25.573 flat angles C4'-P-C4' energy: -27.603 flat angles P-C4'-P energy: -21.819 tors. eta vs tors. theta energy: -50.521 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: 355 Temperature: 1.100000 Total energy: -575.117655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.117655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.905134 (E_RNA) where: Base-Base interactions energy: -409.251 where: short stacking energy: -159.592 Base-Backbone interact. energy: -0.013 local terms energy: -166.776608 where: bonds (distance) C4'-P energy: -25.910 bonds (distance) P-C4' energy: -31.432 flat angles C4'-P-C4' energy: -33.048 flat angles P-C4'-P energy: -23.977 tors. eta vs tors. theta energy: -52.410 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -558.003475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.003475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.184707 (E_RNA) where: Base-Base interactions energy: -411.920 where: short stacking energy: -157.101 Base-Backbone interact. energy: -0.018 local terms energy: -146.246556 where: bonds (distance) C4'-P energy: -24.364 bonds (distance) P-C4' energy: -16.871 flat angles C4'-P-C4' energy: -34.908 flat angles P-C4'-P energy: -25.197 tors. eta vs tors. theta energy: -44.908 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: 7 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -551.724500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.724500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.002047 (E_RNA) where: Base-Base interactions energy: -402.079 where: short stacking energy: -154.391 Base-Backbone interact. energy: -0.001 local terms energy: -149.922343 where: bonds (distance) C4'-P energy: -21.052 bonds (distance) P-C4' energy: -30.109 flat angles C4'-P-C4' energy: -32.892 flat angles P-C4'-P energy: -17.205 tors. eta vs tors. theta energy: -48.665 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -550.674908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.674908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.959060 (E_RNA) where: Base-Base interactions energy: -407.658 where: short stacking energy: -157.369 Base-Backbone interact. energy: -0.020 local terms energy: -143.281773 where: bonds (distance) C4'-P energy: -24.880 bonds (distance) P-C4' energy: -17.382 flat angles C4'-P-C4' energy: -29.962 flat angles P-C4'-P energy: -22.822 tors. eta vs tors. theta energy: -48.236 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -549.501447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.501447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.816613 (E_RNA) where: Base-Base interactions energy: -406.420 where: short stacking energy: -156.053 Base-Backbone interact. energy: -0.001 local terms energy: -143.395903 where: bonds (distance) C4'-P energy: -24.070 bonds (distance) P-C4' energy: -20.200 flat angles C4'-P-C4' energy: -29.833 flat angles P-C4'-P energy: -19.885 tors. eta vs tors. theta energy: -49.408 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: 3 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -454.230414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.230414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.430271 (E_RNA) where: Base-Base interactions energy: -337.214 where: short stacking energy: -137.104 Base-Backbone interact. energy: -0.003 local terms energy: -143.212935 where: bonds (distance) C4'-P energy: -25.181 bonds (distance) P-C4' energy: -30.685 flat angles C4'-P-C4' energy: -26.516 flat angles P-C4'-P energy: -17.526 tors. eta vs tors. theta energy: -43.306 Dist. restrs. and SS energy: 26.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -588.991846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.991846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.162665 (E_RNA) where: Base-Base interactions energy: -422.932 where: short stacking energy: -162.373 Base-Backbone interact. energy: -0.002 local terms energy: -166.228823 where: bonds (distance) C4'-P energy: -33.720 bonds (distance) P-C4' energy: -28.845 flat angles C4'-P-C4' energy: -31.024 flat angles P-C4'-P energy: -26.567 tors. eta vs tors. theta energy: -46.072 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -592.919488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.919488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.107755 (E_RNA) where: Base-Base interactions energy: -426.387 where: short stacking energy: -165.356 Base-Backbone interact. energy: -0.003 local terms energy: -166.718194 where: bonds (distance) C4'-P energy: -23.843 bonds (distance) P-C4' energy: -31.360 flat angles C4'-P-C4' energy: -33.710 flat angles P-C4'-P energy: -27.178 tors. eta vs tors. theta energy: -50.628 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -585.171879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.171879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.419941 (E_RNA) where: Base-Base interactions energy: -420.654 where: short stacking energy: -156.997 Base-Backbone interact. energy: -0.000 local terms energy: -164.765546 where: bonds (distance) C4'-P energy: -25.045 bonds (distance) P-C4' energy: -30.777 flat angles C4'-P-C4' energy: -34.528 flat angles P-C4'-P energy: -22.255 tors. eta vs tors. theta energy: -52.160 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: 356 Temperature: 1.050000 Total energy: -572.154334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.154334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.483242 (E_RNA) where: Base-Base interactions energy: -418.065 where: short stacking energy: -157.924 Base-Backbone interact. energy: -0.002 local terms energy: -154.417049 where: bonds (distance) C4'-P energy: -23.278 bonds (distance) P-C4' energy: -29.629 flat angles C4'-P-C4' energy: -29.293 flat angles P-C4'-P energy: -21.774 tors. eta vs tors. theta energy: -50.442 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: 9 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -566.022712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.022712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.666364 (E_RNA) where: Base-Base interactions energy: -420.159 where: short stacking energy: -161.647 Base-Backbone interact. energy: -0.001 local terms energy: -146.506289 where: bonds (distance) C4'-P energy: -26.106 bonds (distance) P-C4' energy: -20.610 flat angles C4'-P-C4' energy: -29.552 flat angles P-C4'-P energy: -21.387 tors. eta vs tors. theta energy: -48.851 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -566.892303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.892303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.129543 (E_RNA) where: Base-Base interactions energy: -415.259 where: short stacking energy: -155.914 Base-Backbone interact. energy: -0.001 local terms energy: -151.869454 where: bonds (distance) C4'-P energy: -19.593 bonds (distance) P-C4' energy: -20.432 flat angles C4'-P-C4' energy: -35.476 flat angles P-C4'-P energy: -25.078 tors. eta vs tors. theta energy: -51.291 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: 356 Temperature: 1.200000 Total energy: -559.963224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.963224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.306225 (E_RNA) where: Base-Base interactions energy: -420.347 where: short stacking energy: -160.104 Base-Backbone interact. energy: -0.004 local terms energy: -139.955806 where: bonds (distance) C4'-P energy: -22.802 bonds (distance) P-C4' energy: -15.533 flat angles C4'-P-C4' energy: -30.234 flat angles P-C4'-P energy: -22.692 tors. eta vs tors. theta energy: -48.694 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: 6 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -550.465759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.465759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.892855 (E_RNA) where: Base-Base interactions energy: -400.807 where: short stacking energy: -153.784 Base-Backbone interact. energy: -0.042 local terms energy: -150.043652 where: bonds (distance) C4'-P energy: -26.176 bonds (distance) P-C4' energy: -29.442 flat angles C4'-P-C4' energy: -27.908 flat angles P-C4'-P energy: -18.284 tors. eta vs tors. theta energy: -48.234 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -542.050262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.050262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.272705 (E_RNA) where: Base-Base interactions energy: -400.253 where: short stacking energy: -148.917 Base-Backbone interact. energy: -0.002 local terms energy: -142.018026 where: bonds (distance) C4'-P energy: -24.902 bonds (distance) P-C4' energy: -16.614 flat angles C4'-P-C4' energy: -27.471 flat angles P-C4'-P energy: -23.708 tors. eta vs tors. theta energy: -49.323 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: 356 Temperature: 1.350000 Total energy: -464.331901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.331901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.899846 (E_RNA) where: Base-Base interactions energy: -358.505 where: short stacking energy: -138.911 Base-Backbone interact. energy: -0.005 local terms energy: -129.389716 where: bonds (distance) C4'-P energy: -21.567 bonds (distance) P-C4' energy: -18.696 flat angles C4'-P-C4' energy: -27.083 flat angles P-C4'-P energy: -18.147 tors. eta vs tors. theta energy: -43.896 Dist. restrs. and SS energy: 23.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -593.164648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.164648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.442386 (E_RNA) where: Base-Base interactions energy: -429.553 where: short stacking energy: -163.895 Base-Backbone interact. energy: -0.001 local terms energy: -163.888290 where: bonds (distance) C4'-P energy: -21.247 bonds (distance) P-C4' energy: -29.799 flat angles C4'-P-C4' energy: -35.273 flat angles P-C4'-P energy: -24.894 tors. eta vs tors. theta energy: -52.676 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -586.359932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.359932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.630779 (E_RNA) where: Base-Base interactions energy: -427.839 where: short stacking energy: -158.565 Base-Backbone interact. energy: -0.003 local terms energy: -158.788702 where: bonds (distance) C4'-P energy: -30.955 bonds (distance) P-C4' energy: -25.033 flat angles C4'-P-C4' energy: -31.781 flat angles P-C4'-P energy: -22.450 tors. eta vs tors. theta energy: -48.569 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -597.455123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.455123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.724426 (E_RNA) where: Base-Base interactions energy: -439.163 where: short stacking energy: -167.425 Base-Backbone interact. energy: -0.000 local terms energy: -158.561224 where: bonds (distance) C4'-P energy: -30.035 bonds (distance) P-C4' energy: -27.113 flat angles C4'-P-C4' energy: -31.105 flat angles P-C4'-P energy: -19.554 tors. eta vs tors. theta energy: -50.754 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: 8 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -579.451494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.451494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.648046 (E_RNA) where: Base-Base interactions energy: -427.087 where: short stacking energy: -165.974 Base-Backbone interact. energy: -0.004 local terms energy: -153.100406 where: bonds (distance) C4'-P energy: -25.768 bonds (distance) P-C4' energy: -25.450 flat angles C4'-P-C4' energy: -29.949 flat angles P-C4'-P energy: -22.212 tors. eta vs tors. theta energy: -49.722 Dist. restrs. and SS energy: 0.197 (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: 9 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -569.408260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.408260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.803946 (E_RNA) where: Base-Base interactions energy: -411.634 where: short stacking energy: -156.634 Base-Backbone interact. energy: -0.001 local terms energy: -158.168863 where: bonds (distance) C4'-P energy: -24.449 bonds (distance) P-C4' energy: -25.703 flat angles C4'-P-C4' energy: -32.338 flat angles P-C4'-P energy: -25.276 tors. eta vs tors. theta energy: -50.404 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: 2 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -561.751250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.751250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.012596 (E_RNA) where: Base-Base interactions energy: -404.978 where: short stacking energy: -149.254 Base-Backbone interact. energy: 0.090 local terms energy: -157.124811 where: bonds (distance) C4'-P energy: -22.783 bonds (distance) P-C4' energy: -30.082 flat angles C4'-P-C4' energy: -29.481 flat angles P-C4'-P energy: -23.699 tors. eta vs tors. theta energy: -51.081 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -549.600947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.600947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.333135 (E_RNA) where: Base-Base interactions energy: -398.786 where: short stacking energy: -153.128 Base-Backbone interact. energy: -0.019 local terms energy: -151.528552 where: bonds (distance) C4'-P energy: -29.025 bonds (distance) P-C4' energy: -23.010 flat angles C4'-P-C4' energy: -28.139 flat angles P-C4'-P energy: -21.463 tors. eta vs tors. theta energy: -49.891 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -544.547294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.547294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.005020 (E_RNA) where: Base-Base interactions energy: -382.948 where: short stacking energy: -140.921 Base-Backbone interact. energy: -0.007 local terms energy: -162.050089 where: bonds (distance) C4'-P energy: -25.256 bonds (distance) P-C4' energy: -29.700 flat angles C4'-P-C4' energy: -33.990 flat angles P-C4'-P energy: -24.366 tors. eta vs tors. theta energy: -48.738 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: 6 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -535.241487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.241487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.283517 (E_RNA) where: Base-Base interactions energy: -401.290 where: short stacking energy: -153.680 Base-Backbone interact. energy: -0.001 local terms energy: -135.141011 where: bonds (distance) C4'-P energy: -20.749 bonds (distance) P-C4' energy: -22.210 flat angles C4'-P-C4' energy: -27.660 flat angles P-C4'-P energy: -17.218 tors. eta vs tors. theta energy: -47.305 Dist. restrs. and SS energy: 1.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -480.914728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.914728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.311218 (E_RNA) where: Base-Base interactions energy: -378.214 where: short stacking energy: -145.806 Base-Backbone interact. energy: -0.008 local terms energy: -126.088825 where: bonds (distance) C4'-P energy: -12.371 bonds (distance) P-C4' energy: -17.574 flat angles C4'-P-C4' energy: -29.663 flat angles P-C4'-P energy: -20.500 tors. eta vs tors. theta energy: -45.981 Dist. restrs. and SS energy: 23.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -586.959682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.959682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.393797 (E_RNA) where: Base-Base interactions energy: -429.729 where: short stacking energy: -164.910 Base-Backbone interact. energy: -0.122 local terms energy: -157.543061 where: bonds (distance) C4'-P energy: -31.714 bonds (distance) P-C4' energy: -25.071 flat angles C4'-P-C4' energy: -30.246 flat angles P-C4'-P energy: -24.508 tors. eta vs tors. theta energy: -46.003 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: 1 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -596.535620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.535620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.981112 (E_RNA) where: Base-Base interactions energy: -426.918 where: short stacking energy: -165.363 Base-Backbone interact. energy: -0.001 local terms energy: -170.061564 where: bonds (distance) C4'-P energy: -32.146 bonds (distance) P-C4' energy: -30.814 flat angles C4'-P-C4' energy: -30.655 flat angles P-C4'-P energy: -25.329 tors. eta vs tors. theta energy: -51.117 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: 8 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -585.270532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.270532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.343764 (E_RNA) where: Base-Base interactions energy: -427.447 where: short stacking energy: -163.836 Base-Backbone interact. energy: -0.001 local terms energy: -157.896204 where: bonds (distance) C4'-P energy: -29.961 bonds (distance) P-C4' energy: -19.769 flat angles C4'-P-C4' energy: -32.552 flat angles P-C4'-P energy: -26.582 tors. eta vs tors. theta energy: -49.033 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -584.518555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.518555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.033864 (E_RNA) where: Base-Base interactions energy: -417.543 where: short stacking energy: -157.974 Base-Backbone interact. energy: -0.000 local terms energy: -167.490237 where: bonds (distance) C4'-P energy: -28.467 bonds (distance) P-C4' energy: -27.142 flat angles C4'-P-C4' energy: -33.198 flat angles P-C4'-P energy: -25.915 tors. eta vs tors. theta energy: -52.769 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: 2 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -575.479546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.479546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.789033 (E_RNA) where: Base-Base interactions energy: -418.224 where: short stacking energy: -162.199 Base-Backbone interact. energy: -0.016 local terms energy: -157.549698 where: bonds (distance) C4'-P energy: -24.640 bonds (distance) P-C4' energy: -29.766 flat angles C4'-P-C4' energy: -32.179 flat angles P-C4'-P energy: -20.463 tors. eta vs tors. theta energy: -50.502 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: 9 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -570.660932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.660932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.813507 (E_RNA) where: Base-Base interactions energy: -421.214 where: short stacking energy: -160.465 Base-Backbone interact. energy: -0.009 local terms energy: -149.590944 where: bonds (distance) C4'-P energy: -13.496 bonds (distance) P-C4' energy: -30.322 flat angles C4'-P-C4' energy: -30.894 flat angles P-C4'-P energy: -25.079 tors. eta vs tors. theta energy: -49.801 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: 7 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -555.101436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.101436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.692171 (E_RNA) where: Base-Base interactions energy: -402.252 where: short stacking energy: -153.994 Base-Backbone interact. energy: -0.026 local terms energy: -153.413468 where: bonds (distance) C4'-P energy: -20.185 bonds (distance) P-C4' energy: -31.232 flat angles C4'-P-C4' energy: -29.886 flat angles P-C4'-P energy: -24.736 tors. eta vs tors. theta energy: -47.375 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: 8, replica: 10 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -547.011584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.011584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.091102 (E_RNA) where: Base-Base interactions energy: -401.224 where: short stacking energy: -150.613 Base-Backbone interact. energy: -0.003 local terms energy: -145.864290 where: bonds (distance) C4'-P energy: -19.779 bonds (distance) P-C4' energy: -30.619 flat angles C4'-P-C4' energy: -29.485 flat angles P-C4'-P energy: -18.403 tors. eta vs tors. theta energy: -47.578 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -527.627478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.627478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.993064 (E_RNA) where: Base-Base interactions energy: -396.923 where: short stacking energy: -151.223 Base-Backbone interact. energy: 1.391 local terms energy: -133.461326 where: bonds (distance) C4'-P energy: -21.590 bonds (distance) P-C4' energy: -17.627 flat angles C4'-P-C4' energy: -28.812 flat angles P-C4'-P energy: -18.377 tors. eta vs tors. theta energy: -47.055 Dist. restrs. and SS energy: 1.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -448.116823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.116823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.089588 (E_RNA) where: Base-Base interactions energy: -349.317 where: short stacking energy: -125.876 Base-Backbone interact. energy: -0.075 local terms energy: -121.697487 where: bonds (distance) C4'-P energy: -20.717 bonds (distance) P-C4' energy: -22.136 flat angles C4'-P-C4' energy: -27.330 flat angles P-C4'-P energy: -12.706 tors. eta vs tors. theta energy: -38.809 Dist. restrs. and SS energy: 22.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -593.925418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.925418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.084735 (E_RNA) where: Base-Base interactions energy: -431.179 where: short stacking energy: -167.103 Base-Backbone interact. energy: -0.001 local terms energy: -162.904523 where: bonds (distance) C4'-P energy: -31.389 bonds (distance) P-C4' energy: -26.414 flat angles C4'-P-C4' energy: -30.976 flat angles P-C4'-P energy: -23.654 tors. eta vs tors. theta energy: -50.471 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -608.582151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.582151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.757203 (E_RNA) where: Base-Base interactions energy: -440.606 where: short stacking energy: -174.298 Base-Backbone interact. energy: -0.042 local terms energy: -168.109408 where: bonds (distance) C4'-P energy: -28.756 bonds (distance) P-C4' energy: -28.016 flat angles C4'-P-C4' energy: -34.701 flat angles P-C4'-P energy: -25.913 tors. eta vs tors. theta energy: -50.723 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: 1 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -596.920140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.920140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.098456 (E_RNA) where: Base-Base interactions energy: -430.326 where: short stacking energy: -165.655 Base-Backbone interact. energy: -0.001 local terms energy: -166.771907 where: bonds (distance) C4'-P energy: -26.236 bonds (distance) P-C4' energy: -31.848 flat angles C4'-P-C4' energy: -35.204 flat angles P-C4'-P energy: -23.141 tors. eta vs tors. theta energy: -50.342 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -580.372294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.372294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.857203 (E_RNA) where: Base-Base interactions energy: -424.020 where: short stacking energy: -164.499 Base-Backbone interact. energy: -0.003 local terms energy: -156.834590 where: bonds (distance) C4'-P energy: -24.504 bonds (distance) P-C4' energy: -28.534 flat angles C4'-P-C4' energy: -31.453 flat angles P-C4'-P energy: -21.590 tors. eta vs tors. theta energy: -50.754 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: 2 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -569.871964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.871964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.244223 (E_RNA) where: Base-Base interactions energy: -410.711 where: short stacking energy: -162.050 Base-Backbone interact. energy: -0.001 local terms energy: -159.532436 where: bonds (distance) C4'-P energy: -27.331 bonds (distance) P-C4' energy: -29.297 flat angles C4'-P-C4' energy: -31.157 flat angles P-C4'-P energy: -20.677 tors. eta vs tors. theta energy: -51.070 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: 359 Temperature: 1.150000 Total energy: -563.744185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.744185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.080614 (E_RNA) where: Base-Base interactions energy: -407.862 where: short stacking energy: -158.608 Base-Backbone interact. energy: -0.246 local terms energy: -155.972478 where: bonds (distance) C4'-P energy: -26.123 bonds (distance) P-C4' energy: -24.897 flat angles C4'-P-C4' energy: -33.375 flat angles P-C4'-P energy: -21.915 tors. eta vs tors. theta energy: -49.664 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -563.264742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.264742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.042635 (E_RNA) where: Base-Base interactions energy: -411.718 where: short stacking energy: -156.565 Base-Backbone interact. energy: -0.123 local terms energy: -152.201984 where: bonds (distance) C4'-P energy: -23.584 bonds (distance) P-C4' energy: -23.698 flat angles C4'-P-C4' energy: -29.428 flat angles P-C4'-P energy: -26.439 tors. eta vs tors. theta energy: -49.052 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: 8, replica: 6 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -519.055641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.055641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.027823 (E_RNA) where: Base-Base interactions energy: -389.886 where: short stacking energy: -147.768 Base-Backbone interact. energy: -0.108 local terms energy: -131.520170 where: bonds (distance) C4'-P energy: -15.472 bonds (distance) P-C4' energy: -18.692 flat angles C4'-P-C4' energy: -32.710 flat angles P-C4'-P energy: -18.937 tors. eta vs tors. theta energy: -45.710 Dist. restrs. and SS energy: 1.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.486 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -508.084405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.084405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.347015 (E_RNA) where: Base-Base interactions energy: -373.457 where: short stacking energy: -147.986 Base-Backbone interact. energy: -0.002 local terms energy: -135.887967 where: bonds (distance) C4'-P energy: -20.261 bonds (distance) P-C4' energy: -23.737 flat angles C4'-P-C4' energy: -25.469 flat angles P-C4'-P energy: -21.623 tors. eta vs tors. theta energy: -44.797 Dist. restrs. and SS energy: 1.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -469.999379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.999379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.523878 (E_RNA) where: Base-Base interactions energy: -370.769 where: short stacking energy: -148.399 Base-Backbone interact. energy: 1.344 local terms energy: -127.099531 where: bonds (distance) C4'-P energy: -19.297 bonds (distance) P-C4' energy: -21.424 flat angles C4'-P-C4' energy: -25.281 flat angles P-C4'-P energy: -17.231 tors. eta vs tors. theta energy: -43.867 Dist. restrs. and SS energy: 26.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -593.774762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.774762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.007848 (E_RNA) where: Base-Base interactions energy: -427.725 where: short stacking energy: -168.116 Base-Backbone interact. energy: -0.012 local terms energy: -166.271161 where: bonds (distance) C4'-P energy: -27.696 bonds (distance) P-C4' energy: -30.592 flat angles C4'-P-C4' energy: -34.160 flat angles P-C4'-P energy: -22.315 tors. eta vs tors. theta energy: -51.508 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: 5 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -593.062093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.062093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.150692 (E_RNA) where: Base-Base interactions energy: -433.145 where: short stacking energy: -167.393 Base-Backbone interact. energy: -0.001 local terms energy: -160.005046 where: bonds (distance) C4'-P energy: -27.240 bonds (distance) P-C4' energy: -29.051 flat angles C4'-P-C4' energy: -30.416 flat angles P-C4'-P energy: -25.428 tors. eta vs tors. theta energy: -47.870 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: 1 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -588.748601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.748601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.106308 (E_RNA) where: Base-Base interactions energy: -424.225 where: short stacking energy: -159.513 Base-Backbone interact. energy: -0.052 local terms energy: -164.829759 where: bonds (distance) C4'-P energy: -30.735 bonds (distance) P-C4' energy: -29.366 flat angles C4'-P-C4' energy: -34.414 flat angles P-C4'-P energy: -19.018 tors. eta vs tors. theta energy: -51.297 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: 360 Temperature: 1.050000 Total energy: -578.298673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.298673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.580071 (E_RNA) where: Base-Base interactions energy: -419.857 where: short stacking energy: -162.168 Base-Backbone interact. energy: -0.060 local terms energy: -158.967859 where: bonds (distance) C4'-P energy: -27.552 bonds (distance) P-C4' energy: -30.415 flat angles C4'-P-C4' energy: -28.309 flat angles P-C4'-P energy: -24.848 tors. eta vs tors. theta energy: -47.845 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.305 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -574.320782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.320782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.728558 (E_RNA) where: Base-Base interactions energy: -410.857 where: short stacking energy: -159.275 Base-Backbone interact. energy: -0.010 local terms energy: -165.807570 where: bonds (distance) C4'-P energy: -26.280 bonds (distance) P-C4' energy: -30.559 flat angles C4'-P-C4' energy: -32.353 flat angles P-C4'-P energy: -25.840 tors. eta vs tors. theta energy: -50.776 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.945 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -565.705635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.705635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.061425 (E_RNA) where: Base-Base interactions energy: -419.419 where: short stacking energy: -161.958 Base-Backbone interact. energy: 1.052 local terms energy: -147.694099 where: bonds (distance) C4'-P energy: -22.549 bonds (distance) P-C4' energy: -26.637 flat angles C4'-P-C4' energy: -31.817 flat angles P-C4'-P energy: -16.960 tors. eta vs tors. theta energy: -49.731 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: 9 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -570.618166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.618166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.776203 (E_RNA) where: Base-Base interactions energy: -417.025 where: short stacking energy: -158.061 Base-Backbone interact. energy: -0.000 local terms energy: -153.750795 where: bonds (distance) C4'-P energy: -26.450 bonds (distance) P-C4' energy: -24.571 flat angles C4'-P-C4' energy: -26.193 flat angles P-C4'-P energy: -24.690 tors. eta vs tors. theta energy: -51.847 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -550.256508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.256508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.461414 (E_RNA) where: Base-Base interactions energy: -408.966 where: short stacking energy: -156.380 Base-Backbone interact. energy: -0.247 local terms energy: -144.492260 where: bonds (distance) C4'-P energy: -19.776 bonds (distance) P-C4' energy: -24.512 flat angles C4'-P-C4' energy: -29.433 flat angles P-C4'-P energy: -23.063 tors. eta vs tors. theta energy: -47.708 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.243 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -489.728655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.728655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.693898 (E_RNA) where: Base-Base interactions energy: -381.902 where: short stacking energy: -152.949 Base-Backbone interact. energy: -0.002 local terms energy: -135.790082 where: bonds (distance) C4'-P energy: -18.666 bonds (distance) P-C4' energy: -15.153 flat angles C4'-P-C4' energy: -29.781 flat angles P-C4'-P energy: -23.656 tors. eta vs tors. theta energy: -48.535 Dist. restrs. and SS energy: 27.965 (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: 10 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -509.701762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.701762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.664751 (E_RNA) where: Base-Base interactions energy: -379.512 where: short stacking energy: -144.483 Base-Backbone interact. energy: -0.025 local terms energy: -132.127702 where: bonds (distance) C4'-P energy: -27.974 bonds (distance) P-C4' energy: -16.452 flat angles C4'-P-C4' energy: -18.975 flat angles P-C4'-P energy: -22.666 tors. eta vs tors. theta energy: -46.060 Dist. restrs. and SS energy: 1.963 (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: 8 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -608.189040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.189040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.423371 (E_RNA) where: Base-Base interactions energy: -431.715 where: short stacking energy: -167.655 Base-Backbone interact. energy: -0.007 local terms energy: -176.701599 where: bonds (distance) C4'-P energy: -28.256 bonds (distance) P-C4' energy: -33.236 flat angles C4'-P-C4' energy: -36.353 flat angles P-C4'-P energy: -26.656 tors. eta vs tors. theta energy: -52.201 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -593.494623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.494623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.787360 (E_RNA) where: Base-Base interactions energy: -431.630 where: short stacking energy: -165.747 Base-Backbone interact. energy: -0.001 local terms energy: -162.155931 where: bonds (distance) C4'-P energy: -27.128 bonds (distance) P-C4' energy: -23.615 flat angles C4'-P-C4' energy: -35.101 flat angles P-C4'-P energy: -25.119 tors. eta vs tors. theta energy: -51.192 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: 5 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -587.440307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.440307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.939439 (E_RNA) where: Base-Base interactions energy: -421.461 where: short stacking energy: -165.587 Base-Backbone interact. energy: 0.489 local terms energy: -166.967320 where: bonds (distance) C4'-P energy: -28.483 bonds (distance) P-C4' energy: -31.825 flat angles C4'-P-C4' energy: -31.609 flat angles P-C4'-P energy: -23.816 tors. eta vs tors. theta energy: -51.234 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -572.308797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.308797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.553453 (E_RNA) where: Base-Base interactions energy: -414.073 where: short stacking energy: -158.443 Base-Backbone interact. energy: -0.001 local terms energy: -158.479939 where: bonds (distance) C4'-P energy: -26.489 bonds (distance) P-C4' energy: -31.487 flat angles C4'-P-C4' energy: -28.103 flat angles P-C4'-P energy: -23.589 tors. eta vs tors. theta energy: -48.813 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: 4 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -575.647694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.647694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.024326 (E_RNA) where: Base-Base interactions energy: -413.942 where: short stacking energy: -160.540 Base-Backbone interact. energy: -0.003 local terms energy: -162.079097 where: bonds (distance) C4'-P energy: -28.454 bonds (distance) P-C4' energy: -31.342 flat angles C4'-P-C4' energy: -29.993 flat angles P-C4'-P energy: -23.012 tors. eta vs tors. theta energy: -49.278 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -553.442598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.442598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.773600 (E_RNA) where: Base-Base interactions energy: -409.567 where: short stacking energy: -159.575 Base-Backbone interact. energy: -0.001 local terms energy: -144.205366 where: bonds (distance) C4'-P energy: -16.059 bonds (distance) P-C4' energy: -26.240 flat angles C4'-P-C4' energy: -31.757 flat angles P-C4'-P energy: -23.655 tors. eta vs tors. theta energy: -46.494 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: 7 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -562.986675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.986675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.237060 (E_RNA) where: Base-Base interactions energy: -407.840 where: short stacking energy: -156.969 Base-Backbone interact. energy: -0.003 local terms energy: -155.394028 where: bonds (distance) C4'-P energy: -22.544 bonds (distance) P-C4' energy: -28.149 flat angles C4'-P-C4' energy: -31.534 flat angles P-C4'-P energy: -23.576 tors. eta vs tors. theta energy: -49.591 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: 361 Temperature: 1.250000 Total energy: -531.668263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.668263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.100875 (E_RNA) where: Base-Base interactions energy: -398.472 where: short stacking energy: -154.645 Base-Backbone interact. energy: -0.002 local terms energy: -136.462468 where: bonds (distance) C4'-P energy: -21.582 bonds (distance) P-C4' energy: -21.986 flat angles C4'-P-C4' energy: -27.659 flat angles P-C4'-P energy: -17.567 tors. eta vs tors. theta energy: -47.668 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.836 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -490.625172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.625172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.078772 (E_RNA) where: Base-Base interactions energy: -370.827 where: short stacking energy: -149.147 Base-Backbone interact. energy: -0.001 local terms energy: -146.250186 where: bonds (distance) C4'-P energy: -20.411 bonds (distance) P-C4' energy: -24.965 flat angles C4'-P-C4' energy: -27.875 flat angles P-C4'-P energy: -26.363 tors. eta vs tors. theta energy: -46.635 Dist. restrs. and SS energy: 26.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -504.602101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.602101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.389323 (E_RNA) where: Base-Base interactions energy: -384.166 where: short stacking energy: -142.743 Base-Backbone interact. energy: -0.004 local terms energy: -122.169876 where: bonds (distance) C4'-P energy: -11.724 bonds (distance) P-C4' energy: -23.256 flat angles C4'-P-C4' energy: -21.790 flat angles P-C4'-P energy: -20.920 tors. eta vs tors. theta energy: -44.480 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.950 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -588.021515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.021515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.416487 (E_RNA) where: Base-Base interactions energy: -422.085 where: short stacking energy: -159.528 Base-Backbone interact. energy: -0.001 local terms energy: -166.330151 where: bonds (distance) C4'-P energy: -27.976 bonds (distance) P-C4' energy: -31.557 flat angles C4'-P-C4' energy: -34.303 flat angles P-C4'-P energy: -25.135 tors. eta vs tors. theta energy: -47.360 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -592.768637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.768637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.878359 (E_RNA) where: Base-Base interactions energy: -425.546 where: short stacking energy: -162.197 Base-Backbone interact. energy: -0.001 local terms energy: -167.331364 where: bonds (distance) C4'-P energy: -24.991 bonds (distance) P-C4' energy: -32.365 flat angles C4'-P-C4' energy: -33.031 flat angles P-C4'-P energy: -24.575 tors. eta vs tors. theta energy: -52.368 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -596.246585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.246585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.499734 (E_RNA) where: Base-Base interactions energy: -429.863 where: short stacking energy: -162.843 Base-Backbone interact. energy: -0.043 local terms energy: -166.593530 where: bonds (distance) C4'-P energy: -26.530 bonds (distance) P-C4' energy: -30.660 flat angles C4'-P-C4' energy: -33.872 flat angles P-C4'-P energy: -23.478 tors. eta vs tors. theta energy: -52.054 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -581.665859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.665859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.865123 (E_RNA) where: Base-Base interactions energy: -420.875 where: short stacking energy: -157.910 Base-Backbone interact. energy: -0.002 local terms energy: -160.987935 where: bonds (distance) C4'-P energy: -21.780 bonds (distance) P-C4' energy: -27.569 flat angles C4'-P-C4' energy: -35.311 flat angles P-C4'-P energy: -26.481 tors. eta vs tors. theta energy: -49.847 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -570.466795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.466795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.687999 (E_RNA) where: Base-Base interactions energy: -430.357 where: short stacking energy: -163.885 Base-Backbone interact. energy: -0.015 local terms energy: -141.320372 where: bonds (distance) C4'-P energy: -24.148 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -27.757 flat angles P-C4'-P energy: -25.934 tors. eta vs tors. theta energy: -48.321 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.005 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -559.586124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.586124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.857770 (E_RNA) where: Base-Base interactions energy: -418.059 where: short stacking energy: -159.642 Base-Backbone interact. energy: -0.004 local terms energy: -141.794883 where: bonds (distance) C4'-P energy: -17.519 bonds (distance) P-C4' energy: -25.393 flat angles C4'-P-C4' energy: -27.725 flat angles P-C4'-P energy: -22.220 tors. eta vs tors. theta energy: -48.937 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: 362 Temperature: 1.200000 Total energy: -557.455421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.455421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.782802 (E_RNA) where: Base-Base interactions energy: -412.445 where: short stacking energy: -157.593 Base-Backbone interact. energy: -0.151 local terms energy: -145.187540 where: bonds (distance) C4'-P energy: -21.304 bonds (distance) P-C4' energy: -27.389 flat angles C4'-P-C4' energy: -31.399 flat angles P-C4'-P energy: -18.780 tors. eta vs tors. theta energy: -46.315 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: 6 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -549.158803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.158803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.351503 (E_RNA) where: Base-Base interactions energy: -409.312 where: short stacking energy: -152.275 Base-Backbone interact. energy: 1.878 local terms energy: -141.917814 where: bonds (distance) C4'-P energy: -25.826 bonds (distance) P-C4' energy: -18.881 flat angles C4'-P-C4' energy: -28.682 flat angles P-C4'-P energy: -19.346 tors. eta vs tors. theta energy: -49.183 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -524.281859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.281859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.606799 (E_RNA) where: Base-Base interactions energy: -391.686 where: short stacking energy: -148.358 Base-Backbone interact. energy: -0.007 local terms energy: -132.914455 where: bonds (distance) C4'-P energy: -16.125 bonds (distance) P-C4' energy: -25.552 flat angles C4'-P-C4' energy: -23.902 flat angles P-C4'-P energy: -19.418 tors. eta vs tors. theta energy: -47.918 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -465.146362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.146362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.749944 (E_RNA) where: Base-Base interactions energy: -356.670 where: short stacking energy: -144.115 Base-Backbone interact. energy: -0.214 local terms energy: -133.840231 where: bonds (distance) C4'-P energy: -24.854 bonds (distance) P-C4' energy: -16.001 flat angles C4'-P-C4' energy: -26.283 flat angles P-C4'-P energy: -23.356 tors. eta vs tors. theta energy: -43.347 Dist. restrs. and SS energy: 24.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.974 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -593.553639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.553639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.687475 (E_RNA) where: Base-Base interactions energy: -424.941 where: short stacking energy: -164.406 Base-Backbone interact. energy: -0.001 local terms energy: -168.745800 where: bonds (distance) C4'-P energy: -34.411 bonds (distance) P-C4' energy: -25.684 flat angles C4'-P-C4' energy: -35.330 flat angles P-C4'-P energy: -23.680 tors. eta vs tors. theta energy: -49.641 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -588.232519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.232519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.647733 (E_RNA) where: Base-Base interactions energy: -429.798 where: short stacking energy: -166.624 Base-Backbone interact. energy: -0.001 local terms energy: -158.849106 where: bonds (distance) C4'-P energy: -21.890 bonds (distance) P-C4' energy: -32.473 flat angles C4'-P-C4' energy: -32.333 flat angles P-C4'-P energy: -23.414 tors. eta vs tors. theta energy: -48.739 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: 3, replica: 8 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -583.845407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.845407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.015556 (E_RNA) where: Base-Base interactions energy: -429.054 where: short stacking energy: -162.489 Base-Backbone interact. energy: -0.001 local terms energy: -154.960766 where: bonds (distance) C4'-P energy: -27.726 bonds (distance) P-C4' energy: -25.357 flat angles C4'-P-C4' energy: -32.007 flat angles P-C4'-P energy: -20.436 tors. eta vs tors. theta energy: -49.436 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: 4 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -574.764559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.764559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.963762 (E_RNA) where: Base-Base interactions energy: -425.177 where: short stacking energy: -163.853 Base-Backbone interact. energy: -0.001 local terms energy: -150.090718 where: bonds (distance) C4'-P energy: -18.040 bonds (distance) P-C4' energy: -26.819 flat angles C4'-P-C4' energy: -31.548 flat angles P-C4'-P energy: -21.952 tors. eta vs tors. theta energy: -51.732 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.305 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -576.311365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.311365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.963046 (E_RNA) where: Base-Base interactions energy: -419.109 where: short stacking energy: -160.641 Base-Backbone interact. energy: -0.004 local terms energy: -157.850429 where: bonds (distance) C4'-P energy: -27.278 bonds (distance) P-C4' energy: -27.843 flat angles C4'-P-C4' energy: -34.173 flat angles P-C4'-P energy: -18.474 tors. eta vs tors. theta energy: -50.082 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -563.226092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.226092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.857834 (E_RNA) where: Base-Base interactions energy: -408.872 where: short stacking energy: -154.888 Base-Backbone interact. energy: -0.005 local terms energy: -154.981271 where: bonds (distance) C4'-P energy: -21.147 bonds (distance) P-C4' energy: -26.197 flat angles C4'-P-C4' energy: -33.892 flat angles P-C4'-P energy: -25.810 tors. eta vs tors. theta energy: -47.935 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -549.583574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.583574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.053675 (E_RNA) where: Base-Base interactions energy: -406.431 where: short stacking energy: -154.126 Base-Backbone interact. energy: -0.290 local terms energy: -143.332509 where: bonds (distance) C4'-P energy: -15.956 bonds (distance) P-C4' energy: -30.333 flat angles C4'-P-C4' energy: -26.538 flat angles P-C4'-P energy: -19.909 tors. eta vs tors. theta energy: -50.596 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: 10 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -519.286872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.286872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.952144 (E_RNA) where: Base-Base interactions energy: -385.939 where: short stacking energy: -145.755 Base-Backbone interact. energy: -0.007 local terms energy: -134.006621 where: bonds (distance) C4'-P energy: -17.091 bonds (distance) P-C4' energy: -23.465 flat angles C4'-P-C4' energy: -26.637 flat angles P-C4'-P energy: -19.867 tors. eta vs tors. theta energy: -46.947 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: 6 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -546.721167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.721167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.043354 (E_RNA) where: Base-Base interactions energy: -397.274 where: short stacking energy: -152.213 Base-Backbone interact. energy: -0.036 local terms energy: -149.733393 where: bonds (distance) C4'-P energy: -22.603 bonds (distance) P-C4' energy: -28.544 flat angles C4'-P-C4' energy: -31.856 flat angles P-C4'-P energy: -16.113 tors. eta vs tors. theta energy: -50.617 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: 10, replica: 3 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -467.470772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.470772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.735771 (E_RNA) where: Base-Base interactions energy: -365.547 where: short stacking energy: -142.967 Base-Backbone interact. energy: -0.001 local terms energy: -125.188196 where: bonds (distance) C4'-P energy: -13.149 bonds (distance) P-C4' energy: -18.995 flat angles C4'-P-C4' energy: -27.075 flat angles P-C4'-P energy: -19.791 tors. eta vs tors. theta energy: -46.177 Dist. restrs. and SS energy: 23.265 (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: 2 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -600.601374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.601374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.023785 (E_RNA) where: Base-Base interactions energy: -433.310 where: short stacking energy: -168.225 Base-Backbone interact. energy: -0.000 local terms energy: -167.713521 where: bonds (distance) C4'-P energy: -25.674 bonds (distance) P-C4' energy: -28.112 flat angles C4'-P-C4' energy: -35.417 flat angles P-C4'-P energy: -26.974 tors. eta vs tors. theta energy: -51.537 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -590.779026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.779026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.216386 (E_RNA) where: Base-Base interactions energy: -423.841 where: short stacking energy: -162.118 Base-Backbone interact. energy: -0.000 local terms energy: -167.374707 where: bonds (distance) C4'-P energy: -26.280 bonds (distance) P-C4' energy: -33.447 flat angles C4'-P-C4' energy: -34.352 flat angles P-C4'-P energy: -22.385 tors. eta vs tors. theta energy: -50.911 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -588.354473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.354473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.939161 (E_RNA) where: Base-Base interactions energy: -432.196 where: short stacking energy: -163.876 Base-Backbone interact. energy: -0.000 local terms energy: -156.743079 where: bonds (distance) C4'-P energy: -31.608 bonds (distance) P-C4' energy: -21.767 flat angles C4'-P-C4' energy: -29.564 flat angles P-C4'-P energy: -22.874 tors. eta vs tors. theta energy: -50.930 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -559.563309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.563309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.107424 (E_RNA) where: Base-Base interactions energy: -410.822 where: short stacking energy: -155.996 Base-Backbone interact. energy: 0.342 local terms energy: -150.558318 where: bonds (distance) C4'-P energy: -27.162 bonds (distance) P-C4' energy: -26.979 flat angles C4'-P-C4' energy: -25.838 flat angles P-C4'-P energy: -22.932 tors. eta vs tors. theta energy: -47.647 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.931 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -577.138386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.138386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.437300 (E_RNA) where: Base-Base interactions energy: -423.860 where: short stacking energy: -163.950 Base-Backbone interact. energy: -0.001 local terms energy: -154.461792 where: bonds (distance) C4'-P energy: -25.452 bonds (distance) P-C4' energy: -22.901 flat angles C4'-P-C4' energy: -33.329 flat angles P-C4'-P energy: -23.083 tors. eta vs tors. theta energy: -49.696 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.886 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -576.439204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.439204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.902411 (E_RNA) where: Base-Base interactions energy: -419.362 where: short stacking energy: -161.086 Base-Backbone interact. energy: -0.000 local terms energy: -157.540379 where: bonds (distance) C4'-P energy: -25.992 bonds (distance) P-C4' energy: -25.049 flat angles C4'-P-C4' energy: -32.724 flat angles P-C4'-P energy: -24.289 tors. eta vs tors. theta energy: -49.488 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -543.983041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.983041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.171175 (E_RNA) where: Base-Base interactions energy: -395.465 where: short stacking energy: -148.494 Base-Backbone interact. energy: -0.001 local terms energy: -148.705531 where: bonds (distance) C4'-P energy: -22.998 bonds (distance) P-C4' energy: -20.218 flat angles C4'-P-C4' energy: -34.418 flat angles P-C4'-P energy: -23.725 tors. eta vs tors. theta energy: -47.347 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -549.423320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.423320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.585731 (E_RNA) where: Base-Base interactions energy: -406.661 where: short stacking energy: -153.652 Base-Backbone interact. energy: -0.002 local terms energy: -142.922310 where: bonds (distance) C4'-P energy: -28.131 bonds (distance) P-C4' energy: -22.208 flat angles C4'-P-C4' energy: -25.352 flat angles P-C4'-P energy: -20.594 tors. eta vs tors. theta energy: -46.637 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -483.036970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.036970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.375162 (E_RNA) where: Base-Base interactions energy: -370.971 where: short stacking energy: -145.455 Base-Backbone interact. energy: -0.631 local terms energy: -137.773347 where: bonds (distance) C4'-P energy: -24.207 bonds (distance) P-C4' energy: -19.565 flat angles C4'-P-C4' energy: -31.853 flat angles P-C4'-P energy: -18.416 tors. eta vs tors. theta energy: -43.733 Dist. restrs. and SS energy: 26.338 (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: 6 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -538.602167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.602167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.107602 (E_RNA) where: Base-Base interactions energy: -389.821 where: short stacking energy: -150.044 Base-Backbone interact. energy: 0.414 local terms energy: -149.700243 where: bonds (distance) C4'-P energy: -22.596 bonds (distance) P-C4' energy: -26.214 flat angles C4'-P-C4' energy: -28.600 flat angles P-C4'-P energy: -24.588 tors. eta vs tors. theta energy: -47.702 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -601.832636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.832636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.887811 (E_RNA) where: Base-Base interactions energy: -437.356 where: short stacking energy: -166.943 Base-Backbone interact. energy: -0.005 local terms energy: -164.527277 where: bonds (distance) C4'-P energy: -25.601 bonds (distance) P-C4' energy: -31.888 flat angles C4'-P-C4' energy: -33.544 flat angles P-C4'-P energy: -21.608 tors. eta vs tors. theta energy: -51.885 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: 8 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -596.781490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.781490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.930908 (E_RNA) where: Base-Base interactions energy: -434.714 where: short stacking energy: -168.526 Base-Backbone interact. energy: 0.001 local terms energy: -162.218045 where: bonds (distance) C4'-P energy: -26.868 bonds (distance) P-C4' energy: -28.461 flat angles C4'-P-C4' energy: -32.471 flat angles P-C4'-P energy: -22.584 tors. eta vs tors. theta energy: -51.834 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -593.582281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.582281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.853327 (E_RNA) where: Base-Base interactions energy: -430.352 where: short stacking energy: -168.982 Base-Backbone interact. energy: 0.785 local terms energy: -164.286143 where: bonds (distance) C4'-P energy: -30.365 bonds (distance) P-C4' energy: -25.842 flat angles C4'-P-C4' energy: -31.948 flat angles P-C4'-P energy: -25.339 tors. eta vs tors. theta energy: -50.792 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: 5 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -579.214559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.214559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.599305 (E_RNA) where: Base-Base interactions energy: -423.265 where: short stacking energy: -163.384 Base-Backbone interact. energy: -0.042 local terms energy: -156.291375 where: bonds (distance) C4'-P energy: -25.203 bonds (distance) P-C4' energy: -33.695 flat angles C4'-P-C4' energy: -27.865 flat angles P-C4'-P energy: -19.802 tors. eta vs tors. theta energy: -49.726 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: 5, replica: 4 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -565.709106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.709106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.074499 (E_RNA) where: Base-Base interactions energy: -410.471 where: short stacking energy: -156.442 Base-Backbone interact. energy: -0.005 local terms energy: -158.401844 where: bonds (distance) C4'-P energy: -22.238 bonds (distance) P-C4' energy: -27.483 flat angles C4'-P-C4' energy: -32.791 flat angles P-C4'-P energy: -25.118 tors. eta vs tors. theta energy: -50.772 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.803 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -577.808411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.808411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.903608 (E_RNA) where: Base-Base interactions energy: -418.575 where: short stacking energy: -161.171 Base-Backbone interact. energy: -0.002 local terms energy: -159.326774 where: bonds (distance) C4'-P energy: -26.793 bonds (distance) P-C4' energy: -26.545 flat angles C4'-P-C4' energy: -34.001 flat angles P-C4'-P energy: -22.404 tors. eta vs tors. theta energy: -49.583 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: 10 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -554.378472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.378472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.942903 (E_RNA) where: Base-Base interactions energy: -411.121 where: short stacking energy: -157.727 Base-Backbone interact. energy: -0.126 local terms energy: -143.696140 where: bonds (distance) C4'-P energy: -29.431 bonds (distance) P-C4' energy: -20.795 flat angles C4'-P-C4' energy: -29.364 flat angles P-C4'-P energy: -16.690 tors. eta vs tors. theta energy: -47.416 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -492.444494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.444494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.488416 (E_RNA) where: Base-Base interactions energy: -374.873 where: short stacking energy: -133.175 Base-Backbone interact. energy: -0.003 local terms energy: -142.612687 where: bonds (distance) C4'-P energy: -21.953 bonds (distance) P-C4' energy: -22.421 flat angles C4'-P-C4' energy: -32.806 flat angles P-C4'-P energy: -18.037 tors. eta vs tors. theta energy: -47.396 Dist. restrs. and SS energy: 25.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -561.559334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.559334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.058834 (E_RNA) where: Base-Base interactions energy: -418.135 where: short stacking energy: -158.230 Base-Backbone interact. energy: 0.199 local terms energy: -144.122039 where: bonds (distance) C4'-P energy: -19.162 bonds (distance) P-C4' energy: -26.969 flat angles C4'-P-C4' energy: -33.756 flat angles P-C4'-P energy: -16.294 tors. eta vs tors. theta energy: -47.940 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: 6 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -547.056163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.056163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.567368 (E_RNA) where: Base-Base interactions energy: -407.871 where: short stacking energy: -157.493 Base-Backbone interact. energy: -0.005 local terms energy: -139.691555 where: bonds (distance) C4'-P energy: -20.748 bonds (distance) P-C4' energy: -20.788 flat angles C4'-P-C4' energy: -28.387 flat angles P-C4'-P energy: -19.989 tors. eta vs tors. theta energy: -49.780 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -596.111761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.111761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.457480 (E_RNA) where: Base-Base interactions energy: -427.022 where: short stacking energy: -165.109 Base-Backbone interact. energy: -0.002 local terms energy: -169.432687 where: bonds (distance) C4'-P energy: -31.300 bonds (distance) P-C4' energy: -27.753 flat angles C4'-P-C4' energy: -33.165 flat angles P-C4'-P energy: -25.335 tors. eta vs tors. theta energy: -51.880 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -590.883431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.883431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.941965 (E_RNA) where: Base-Base interactions energy: -426.190 where: short stacking energy: -162.659 Base-Backbone interact. energy: -0.042 local terms energy: -164.709756 where: bonds (distance) C4'-P energy: -25.653 bonds (distance) P-C4' energy: -28.676 flat angles C4'-P-C4' energy: -31.844 flat angles P-C4'-P energy: -27.829 tors. eta vs tors. theta energy: -50.708 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -585.935044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.935044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.251125 (E_RNA) where: Base-Base interactions energy: -428.322 where: short stacking energy: -162.956 Base-Backbone interact. energy: -0.001 local terms energy: -157.927836 where: bonds (distance) C4'-P energy: -24.422 bonds (distance) P-C4' energy: -29.170 flat angles C4'-P-C4' energy: -29.986 flat angles P-C4'-P energy: -23.169 tors. eta vs tors. theta energy: -51.182 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: 1 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -586.275240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.275240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.536759 (E_RNA) where: Base-Base interactions energy: -421.819 where: short stacking energy: -163.995 Base-Backbone interact. energy: -0.001 local terms energy: -164.717380 where: bonds (distance) C4'-P energy: -31.485 bonds (distance) P-C4' energy: -22.864 flat angles C4'-P-C4' energy: -31.648 flat angles P-C4'-P energy: -25.576 tors. eta vs tors. theta energy: -53.144 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -564.954153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.954153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.456016 (E_RNA) where: Base-Base interactions energy: -412.432 where: short stacking energy: -158.783 Base-Backbone interact. energy: -0.001 local terms energy: -155.121738 where: bonds (distance) C4'-P energy: -23.040 bonds (distance) P-C4' energy: -36.369 flat angles C4'-P-C4' energy: -30.628 flat angles P-C4'-P energy: -16.461 tors. eta vs tors. theta energy: -48.624 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.098 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -565.568845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.568845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.970022 (E_RNA) where: Base-Base interactions energy: -417.463 where: short stacking energy: -160.355 Base-Backbone interact. energy: -0.006 local terms energy: -148.500268 where: bonds (distance) C4'-P energy: -22.251 bonds (distance) P-C4' energy: -26.757 flat angles C4'-P-C4' energy: -31.585 flat angles P-C4'-P energy: -18.317 tors. eta vs tors. theta energy: -49.590 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -559.591915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.591915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.323783 (E_RNA) where: Base-Base interactions energy: -408.590 where: short stacking energy: -153.223 Base-Backbone interact. energy: -0.001 local terms energy: -151.732875 where: bonds (distance) C4'-P energy: -21.030 bonds (distance) P-C4' energy: -26.246 flat angles C4'-P-C4' energy: -32.308 flat angles P-C4'-P energy: -22.069 tors. eta vs tors. theta energy: -50.080 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -493.055267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.055267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.863596 (E_RNA) where: Base-Base interactions energy: -374.125 where: short stacking energy: -145.782 Base-Backbone interact. energy: -0.003 local terms energy: -141.734812 where: bonds (distance) C4'-P energy: -16.314 bonds (distance) P-C4' energy: -28.029 flat angles C4'-P-C4' energy: -29.871 flat angles P-C4'-P energy: -22.262 tors. eta vs tors. theta energy: -45.259 Dist. restrs. and SS energy: 22.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -558.249854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.249854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.499697 (E_RNA) where: Base-Base interactions energy: -402.875 where: short stacking energy: -148.872 Base-Backbone interact. energy: -0.239 local terms energy: -155.385594 where: bonds (distance) C4'-P energy: -23.067 bonds (distance) P-C4' energy: -26.054 flat angles C4'-P-C4' energy: -35.107 flat angles P-C4'-P energy: -21.333 tors. eta vs tors. theta energy: -49.823 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -523.634715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.634715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.378301 (E_RNA) where: Base-Base interactions energy: -387.018 where: short stacking energy: -152.771 Base-Backbone interact. energy: -0.013 local terms energy: -137.348102 where: bonds (distance) C4'-P energy: -18.264 bonds (distance) P-C4' energy: -25.744 flat angles C4'-P-C4' energy: -30.911 flat angles P-C4'-P energy: -14.637 tors. eta vs tors. theta energy: -47.792 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -608.447302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.447302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.612652 (E_RNA) where: Base-Base interactions energy: -439.486 where: short stacking energy: -170.457 Base-Backbone interact. energy: -0.001 local terms energy: -169.250426 where: bonds (distance) C4'-P energy: -28.266 bonds (distance) P-C4' energy: -31.161 flat angles C4'-P-C4' energy: -34.926 flat angles P-C4'-P energy: -23.851 tors. eta vs tors. theta energy: -51.046 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -592.444568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.444568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.614569 (E_RNA) where: Base-Base interactions energy: -430.176 where: short stacking energy: -163.535 Base-Backbone interact. energy: -0.002 local terms energy: -164.441397 where: bonds (distance) C4'-P energy: -28.404 bonds (distance) P-C4' energy: -29.426 flat angles C4'-P-C4' energy: -31.132 flat angles P-C4'-P energy: -22.712 tors. eta vs tors. theta energy: -52.767 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.004 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -585.465537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.465537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.637490 (E_RNA) where: Base-Base interactions energy: -424.206 where: short stacking energy: -163.133 Base-Backbone interact. energy: -0.001 local terms energy: -161.430433 where: bonds (distance) C4'-P energy: -25.024 bonds (distance) P-C4' energy: -26.722 flat angles C4'-P-C4' energy: -31.864 flat angles P-C4'-P energy: -26.143 tors. eta vs tors. theta energy: -51.677 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -587.778106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.778106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.952656 (E_RNA) where: Base-Base interactions energy: -423.979 where: short stacking energy: -160.560 Base-Backbone interact. energy: -0.011 local terms energy: -163.962525 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -30.540 flat angles C4'-P-C4' energy: -32.459 flat angles P-C4'-P energy: -23.373 tors. eta vs tors. theta energy: -53.049 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -589.833427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.833427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.642809 (E_RNA) where: Base-Base interactions energy: -428.312 where: short stacking energy: -167.265 Base-Backbone interact. energy: -0.238 local terms energy: -162.092101 where: bonds (distance) C4'-P energy: -21.702 bonds (distance) P-C4' energy: -28.523 flat angles C4'-P-C4' energy: -33.058 flat angles P-C4'-P energy: -28.922 tors. eta vs tors. theta energy: -49.888 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -563.098366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.098366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.622416 (E_RNA) where: Base-Base interactions energy: -415.076 where: short stacking energy: -161.846 Base-Backbone interact. energy: -0.002 local terms energy: -148.544649 where: bonds (distance) C4'-P energy: -21.031 bonds (distance) P-C4' energy: -24.833 flat angles C4'-P-C4' energy: -32.721 flat angles P-C4'-P energy: -22.020 tors. eta vs tors. theta energy: -47.939 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: 7, replica: 9 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -552.816952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.816952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.078237 (E_RNA) where: Base-Base interactions energy: -410.320 where: short stacking energy: -153.518 Base-Backbone interact. energy: -0.001 local terms energy: -142.757494 where: bonds (distance) C4'-P energy: -20.827 bonds (distance) P-C4' energy: -25.103 flat angles C4'-P-C4' energy: -28.683 flat angles P-C4'-P energy: -18.987 tors. eta vs tors. theta energy: -49.157 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: 8, replica: 7 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -553.556025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.556025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.350152 (E_RNA) where: Base-Base interactions energy: -402.731 where: short stacking energy: -153.046 Base-Backbone interact. energy: -0.005 local terms energy: -151.614153 where: bonds (distance) C4'-P energy: -24.947 bonds (distance) P-C4' energy: -24.108 flat angles C4'-P-C4' energy: -29.359 flat angles P-C4'-P energy: -22.472 tors. eta vs tors. theta energy: -50.728 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -487.866814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.866814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.837915 (E_RNA) where: Base-Base interactions energy: -371.722 where: short stacking energy: -139.368 Base-Backbone interact. energy: -0.093 local terms energy: -144.022987 where: bonds (distance) C4'-P energy: -22.140 bonds (distance) P-C4' energy: -28.494 flat angles C4'-P-C4' energy: -29.865 flat angles P-C4'-P energy: -17.452 tors. eta vs tors. theta energy: -46.072 Dist. restrs. and SS energy: 27.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -527.632643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.632643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.545468 (E_RNA) where: Base-Base interactions energy: -387.352 where: short stacking energy: -147.507 Base-Backbone interact. energy: -0.303 local terms energy: -140.890293 where: bonds (distance) C4'-P energy: -18.007 bonds (distance) P-C4' energy: -20.763 flat angles C4'-P-C4' energy: -30.861 flat angles P-C4'-P energy: -21.774 tors. eta vs tors. theta energy: -49.485 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -597.006922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.006922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.086129 (E_RNA) where: Base-Base interactions energy: -444.103 where: short stacking energy: -171.299 Base-Backbone interact. energy: -0.002 local terms energy: -152.981769 where: bonds (distance) C4'-P energy: -26.886 bonds (distance) P-C4' energy: -24.684 flat angles C4'-P-C4' energy: -26.539 flat angles P-C4'-P energy: -25.576 tors. eta vs tors. theta energy: -49.298 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -587.268993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.268993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.450724 (E_RNA) where: Base-Base interactions energy: -420.275 where: short stacking energy: -161.481 Base-Backbone interact. energy: -0.005 local terms energy: -167.781935 where: bonds (distance) C4'-P energy: -28.583 bonds (distance) P-C4' energy: -32.431 flat angles C4'-P-C4' energy: -30.652 flat angles P-C4'-P energy: -25.806 tors. eta vs tors. theta energy: -50.310 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.611 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -585.976327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.976327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.249012 (E_RNA) where: Base-Base interactions energy: -419.827 where: short stacking energy: -160.661 Base-Backbone interact. energy: -0.001 local terms energy: -168.312189 where: bonds (distance) C4'-P energy: -31.703 bonds (distance) P-C4' energy: -28.580 flat angles C4'-P-C4' energy: -32.101 flat angles P-C4'-P energy: -24.660 tors. eta vs tors. theta energy: -51.267 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.891 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -574.902980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.902980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.092850 (E_RNA) where: Base-Base interactions energy: -418.715 where: short stacking energy: -155.555 Base-Backbone interact. energy: -0.054 local terms energy: -156.323510 where: bonds (distance) C4'-P energy: -28.317 bonds (distance) P-C4' energy: -27.647 flat angles C4'-P-C4' energy: -29.414 flat angles P-C4'-P energy: -21.898 tors. eta vs tors. theta energy: -49.046 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -578.747689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.747689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.310535 (E_RNA) where: Base-Base interactions energy: -417.710 where: short stacking energy: -163.081 Base-Backbone interact. energy: -0.000 local terms energy: -161.599745 where: bonds (distance) C4'-P energy: -28.749 bonds (distance) P-C4' energy: -28.970 flat angles C4'-P-C4' energy: -33.899 flat angles P-C4'-P energy: -23.457 tors. eta vs tors. theta energy: -46.525 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -567.041209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.041209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.256113 (E_RNA) where: Base-Base interactions energy: -417.856 where: short stacking energy: -162.349 Base-Backbone interact. energy: -0.044 local terms energy: -149.355506 where: bonds (distance) C4'-P energy: -22.227 bonds (distance) P-C4' energy: -29.051 flat angles C4'-P-C4' energy: -29.798 flat angles P-C4'-P energy: -19.117 tors. eta vs tors. theta energy: -49.163 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: 9 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -553.803118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.803118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.012589 (E_RNA) where: Base-Base interactions energy: -410.916 where: short stacking energy: -162.988 Base-Backbone interact. energy: -0.001 local terms energy: -143.095106 where: bonds (distance) C4'-P energy: -22.022 bonds (distance) P-C4' energy: -24.357 flat angles C4'-P-C4' energy: -28.851 flat angles P-C4'-P energy: -20.021 tors. eta vs tors. theta energy: -47.844 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -568.377063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.377063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.746417 (E_RNA) where: Base-Base interactions energy: -420.397 where: short stacking energy: -160.147 Base-Backbone interact. energy: -0.032 local terms energy: -149.703055 where: bonds (distance) C4'-P energy: -21.287 bonds (distance) P-C4' energy: -28.012 flat angles C4'-P-C4' energy: -30.089 flat angles P-C4'-P energy: -21.555 tors. eta vs tors. theta energy: -48.760 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.385 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -483.249600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.249600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.159134 (E_RNA) where: Base-Base interactions energy: -367.674 where: short stacking energy: -135.541 Base-Backbone interact. energy: -0.002 local terms energy: -139.526263 where: bonds (distance) C4'-P energy: -23.403 bonds (distance) P-C4' energy: -21.208 flat angles C4'-P-C4' energy: -28.602 flat angles P-C4'-P energy: -23.030 tors. eta vs tors. theta energy: -43.284 Dist. restrs. and SS energy: 23.910 (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: 6 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -515.629093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.629093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.331333 (E_RNA) where: Base-Base interactions energy: -386.416 where: short stacking energy: -144.390 Base-Backbone interact. energy: -0.043 local terms energy: -130.871647 where: bonds (distance) C4'-P energy: -19.140 bonds (distance) P-C4' energy: -18.304 flat angles C4'-P-C4' energy: -25.228 flat angles P-C4'-P energy: -21.888 tors. eta vs tors. theta energy: -46.312 Dist. restrs. and SS energy: 1.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -594.135029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.135029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.341638 (E_RNA) where: Base-Base interactions energy: -436.184 where: short stacking energy: -166.738 Base-Backbone interact. energy: -0.281 local terms energy: -157.903729 where: bonds (distance) C4'-P energy: -23.502 bonds (distance) P-C4' energy: -28.697 flat angles C4'-P-C4' energy: -33.709 flat angles P-C4'-P energy: -22.204 tors. eta vs tors. theta energy: -49.791 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -586.238888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.238888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.519158 (E_RNA) where: Base-Base interactions energy: -423.869 where: short stacking energy: -162.754 Base-Backbone interact. energy: -0.008 local terms energy: -164.918389 where: bonds (distance) C4'-P energy: -26.571 bonds (distance) P-C4' energy: -28.555 flat angles C4'-P-C4' energy: -30.513 flat angles P-C4'-P energy: -26.800 tors. eta vs tors. theta energy: -52.479 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.277 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -580.769581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.769581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.971220 (E_RNA) where: Base-Base interactions energy: -412.301 where: short stacking energy: -153.874 Base-Backbone interact. energy: -0.576 local terms energy: -168.206349 where: bonds (distance) C4'-P energy: -31.402 bonds (distance) P-C4' energy: -27.828 flat angles C4'-P-C4' energy: -33.827 flat angles P-C4'-P energy: -25.312 tors. eta vs tors. theta energy: -49.838 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -585.782655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.782655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.888915 (E_RNA) where: Base-Base interactions energy: -425.882 where: short stacking energy: -159.446 Base-Backbone interact. energy: -0.003 local terms energy: -160.003642 where: bonds (distance) C4'-P energy: -27.783 bonds (distance) P-C4' energy: -29.823 flat angles C4'-P-C4' energy: -28.953 flat angles P-C4'-P energy: -22.291 tors. eta vs tors. theta energy: -51.155 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -572.275204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.275204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.407435 (E_RNA) where: Base-Base interactions energy: -407.825 where: short stacking energy: -158.474 Base-Backbone interact. energy: -0.178 local terms energy: -164.404281 where: bonds (distance) C4'-P energy: -27.431 bonds (distance) P-C4' energy: -29.497 flat angles C4'-P-C4' energy: -32.830 flat angles P-C4'-P energy: -22.095 tors. eta vs tors. theta energy: -52.552 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -564.973710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.973710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.214062 (E_RNA) where: Base-Base interactions energy: -421.067 where: short stacking energy: -165.728 Base-Backbone interact. energy: -0.002 local terms energy: -144.144667 where: bonds (distance) C4'-P energy: -26.426 bonds (distance) P-C4' energy: -21.432 flat angles C4'-P-C4' energy: -28.276 flat angles P-C4'-P energy: -20.882 tors. eta vs tors. theta energy: -47.129 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: 9 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -551.294700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.294700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.623313 (E_RNA) where: Base-Base interactions energy: -413.672 where: short stacking energy: -157.083 Base-Backbone interact. energy: -0.239 local terms energy: -137.712605 where: bonds (distance) C4'-P energy: -16.957 bonds (distance) P-C4' energy: -25.655 flat angles C4'-P-C4' energy: -30.741 flat angles P-C4'-P energy: -16.789 tors. eta vs tors. theta energy: -47.571 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: 3 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -489.961618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.961618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.024396 (E_RNA) where: Base-Base interactions energy: -378.152 where: short stacking energy: -150.595 Base-Backbone interact. energy: -0.051 local terms energy: -139.821665 where: bonds (distance) C4'-P energy: -24.959 bonds (distance) P-C4' energy: -15.236 flat angles C4'-P-C4' energy: -32.625 flat angles P-C4'-P energy: -19.350 tors. eta vs tors. theta energy: -47.653 Dist. restrs. and SS energy: 28.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -529.184265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.184265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.304062 (E_RNA) where: Base-Base interactions energy: -400.532 where: short stacking energy: -144.183 Base-Backbone interact. energy: -0.003 local terms energy: -129.191457 where: bonds (distance) C4'-P energy: -16.722 bonds (distance) P-C4' energy: -21.949 flat angles C4'-P-C4' energy: -23.220 flat angles P-C4'-P energy: -21.404 tors. eta vs tors. theta energy: -45.898 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.423 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -534.887099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.887099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.660105 (E_RNA) where: Base-Base interactions energy: -395.189 where: short stacking energy: -153.961 Base-Backbone interact. energy: -0.069 local terms energy: -140.402525 where: bonds (distance) C4'-P energy: -18.233 bonds (distance) P-C4' energy: -27.627 flat angles C4'-P-C4' energy: -27.446 flat angles P-C4'-P energy: -19.250 tors. eta vs tors. theta energy: -47.848 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -605.656967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.656967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.036740 (E_RNA) where: Base-Base interactions energy: -432.555 where: short stacking energy: -165.068 Base-Backbone interact. energy: -0.001 local terms energy: -173.481121 where: bonds (distance) C4'-P energy: -27.811 bonds (distance) P-C4' energy: -30.066 flat angles C4'-P-C4' energy: -37.884 flat angles P-C4'-P energy: -29.123 tors. eta vs tors. theta energy: -48.598 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: 5 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -584.641047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.641047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.943179 (E_RNA) where: Base-Base interactions energy: -422.778 where: short stacking energy: -161.656 Base-Backbone interact. energy: -0.001 local terms energy: -164.560843 where: bonds (distance) C4'-P energy: -27.066 bonds (distance) P-C4' energy: -29.624 flat angles C4'-P-C4' energy: -30.318 flat angles P-C4'-P energy: -27.013 tors. eta vs tors. theta energy: -50.539 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.397 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -589.772063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.772063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.923495 (E_RNA) where: Base-Base interactions energy: -435.138 where: short stacking energy: -166.153 Base-Backbone interact. energy: -0.003 local terms energy: -154.782836 where: bonds (distance) C4'-P energy: -21.858 bonds (distance) P-C4' energy: -28.370 flat angles C4'-P-C4' energy: -30.823 flat angles P-C4'-P energy: -23.922 tors. eta vs tors. theta energy: -49.810 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: 8 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -574.182147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.182147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.282559 (E_RNA) where: Base-Base interactions energy: -417.377 where: short stacking energy: -158.591 Base-Backbone interact. energy: -0.001 local terms energy: -156.904838 where: bonds (distance) C4'-P energy: -26.720 bonds (distance) P-C4' energy: -23.144 flat angles C4'-P-C4' energy: -31.929 flat angles P-C4'-P energy: -23.673 tors. eta vs tors. theta energy: -51.438 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -563.715800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.715800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.916274 (E_RNA) where: Base-Base interactions energy: -413.527 where: short stacking energy: -163.743 Base-Backbone interact. energy: -0.001 local terms energy: -150.388789 where: bonds (distance) C4'-P energy: -23.984 bonds (distance) P-C4' energy: -19.069 flat angles C4'-P-C4' energy: -35.029 flat angles P-C4'-P energy: -25.111 tors. eta vs tors. theta energy: -47.196 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: 370 Temperature: 1.150000 Total energy: -559.699235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.699235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.244426 (E_RNA) where: Base-Base interactions energy: -412.965 where: short stacking energy: -159.136 Base-Backbone interact. energy: -0.001 local terms energy: -147.278659 where: bonds (distance) C4'-P energy: -22.899 bonds (distance) P-C4' energy: -25.378 flat angles C4'-P-C4' energy: -26.773 flat angles P-C4'-P energy: -22.920 tors. eta vs tors. theta energy: -49.309 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: 9 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -548.459664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.459664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.679317 (E_RNA) where: Base-Base interactions energy: -398.094 where: short stacking energy: -152.776 Base-Backbone interact. energy: -0.486 local terms energy: -150.099285 where: bonds (distance) C4'-P energy: -27.920 bonds (distance) P-C4' energy: -17.619 flat angles C4'-P-C4' energy: -32.028 flat angles P-C4'-P energy: -26.814 tors. eta vs tors. theta energy: -45.719 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -485.769001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.769001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.504324 (E_RNA) where: Base-Base interactions energy: -374.534 where: short stacking energy: -141.698 Base-Backbone interact. energy: -0.138 local terms energy: -136.831777 where: bonds (distance) C4'-P energy: -22.788 bonds (distance) P-C4' energy: -22.890 flat angles C4'-P-C4' energy: -29.176 flat angles P-C4'-P energy: -21.914 tors. eta vs tors. theta energy: -40.063 Dist. restrs. and SS energy: 25.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -541.449084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.449084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.170846 (E_RNA) where: Base-Base interactions energy: -401.752 where: short stacking energy: -155.154 Base-Backbone interact. energy: -0.002 local terms energy: -142.026005 where: bonds (distance) C4'-P energy: -20.220 bonds (distance) P-C4' energy: -25.679 flat angles C4'-P-C4' energy: -30.599 flat angles P-C4'-P energy: -17.495 tors. eta vs tors. theta energy: -48.034 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.609 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -527.067795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.067795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.251589 (E_RNA) where: Base-Base interactions energy: -398.456 where: short stacking energy: -150.353 Base-Backbone interact. energy: -0.002 local terms energy: -128.793790 where: bonds (distance) C4'-P energy: -22.858 bonds (distance) P-C4' energy: -21.667 flat angles C4'-P-C4' energy: -26.722 flat angles P-C4'-P energy: -11.492 tors. eta vs tors. theta energy: -46.055 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -607.207827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.207827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.324141 (E_RNA) where: Base-Base interactions energy: -443.012 where: short stacking energy: -170.987 Base-Backbone interact. energy: -0.000 local terms energy: -164.340555 where: bonds (distance) C4'-P energy: -30.979 bonds (distance) P-C4' energy: -23.560 flat angles C4'-P-C4' energy: -33.371 flat angles P-C4'-P energy: -24.758 tors. eta vs tors. theta energy: -51.673 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -590.189663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.189663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.379578 (E_RNA) where: Base-Base interactions energy: -427.462 where: short stacking energy: -162.782 Base-Backbone interact. energy: -0.001 local terms energy: -162.917036 where: bonds (distance) C4'-P energy: -24.209 bonds (distance) P-C4' energy: -29.545 flat angles C4'-P-C4' energy: -34.113 flat angles P-C4'-P energy: -25.219 tors. eta vs tors. theta energy: -49.831 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -592.495698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.495698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.835960 (E_RNA) where: Base-Base interactions energy: -429.142 where: short stacking energy: -163.444 Base-Backbone interact. energy: -0.001 local terms energy: -163.692940 where: bonds (distance) C4'-P energy: -27.680 bonds (distance) P-C4' energy: -30.940 flat angles C4'-P-C4' energy: -32.554 flat angles P-C4'-P energy: -22.814 tors. eta vs tors. theta energy: -49.705 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: 8 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -576.107326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.107326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.447038 (E_RNA) where: Base-Base interactions energy: -419.680 where: short stacking energy: -161.157 Base-Backbone interact. energy: -0.000 local terms energy: -156.766095 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -29.881 flat angles C4'-P-C4' energy: -28.744 flat angles P-C4'-P energy: -22.194 tors. eta vs tors. theta energy: -50.271 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: 4 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -581.337708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.337708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.834394 (E_RNA) where: Base-Base interactions energy: -421.264 where: short stacking energy: -160.047 Base-Backbone interact. energy: -0.001 local terms energy: -160.569160 where: bonds (distance) C4'-P energy: -25.908 bonds (distance) P-C4' energy: -27.700 flat angles C4'-P-C4' energy: -32.171 flat angles P-C4'-P energy: -25.534 tors. eta vs tors. theta energy: -49.257 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: 371 Temperature: 1.150000 Total energy: -564.809379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.809379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.068597 (E_RNA) where: Base-Base interactions energy: -414.773 where: short stacking energy: -157.727 Base-Backbone interact. energy: -0.002 local terms energy: -150.294170 where: bonds (distance) C4'-P energy: -29.103 bonds (distance) P-C4' energy: -24.730 flat angles C4'-P-C4' energy: -26.935 flat angles P-C4'-P energy: -20.224 tors. eta vs tors. theta energy: -49.302 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: 1 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -554.264183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.264183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.491085 (E_RNA) where: Base-Base interactions energy: -415.253 where: short stacking energy: -164.186 Base-Backbone interact. energy: -0.157 local terms energy: -139.081587 where: bonds (distance) C4'-P energy: -20.681 bonds (distance) P-C4' energy: -15.166 flat angles C4'-P-C4' energy: -31.099 flat angles P-C4'-P energy: -21.998 tors. eta vs tors. theta energy: -50.136 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: 7 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -547.899881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.899881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.340135 (E_RNA) where: Base-Base interactions energy: -398.296 where: short stacking energy: -150.775 Base-Backbone interact. energy: -0.001 local terms energy: -150.857390 where: bonds (distance) C4'-P energy: -29.497 bonds (distance) P-C4' energy: -25.239 flat angles C4'-P-C4' energy: -29.180 flat angles P-C4'-P energy: -17.570 tors. eta vs tors. theta energy: -49.371 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.814 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -488.665967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.665967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.802869 (E_RNA) where: Base-Base interactions energy: -377.623 where: short stacking energy: -147.597 Base-Backbone interact. energy: -0.001 local terms energy: -142.112366 where: bonds (distance) C4'-P energy: -25.434 bonds (distance) P-C4' energy: -20.502 flat angles C4'-P-C4' energy: -25.033 flat angles P-C4'-P energy: -23.768 tors. eta vs tors. theta energy: -47.375 Dist. restrs. and SS energy: 30.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.934 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -521.715634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.715634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.036606 (E_RNA) where: Base-Base interactions energy: -399.396 where: short stacking energy: -150.002 Base-Backbone interact. energy: -0.001 local terms energy: -122.640167 where: bonds (distance) C4'-P energy: -10.051 bonds (distance) P-C4' energy: -21.366 flat angles C4'-P-C4' energy: -24.696 flat angles P-C4'-P energy: -17.748 tors. eta vs tors. theta energy: -48.778 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: 2 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -603.447134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.447134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.465184 (E_RNA) where: Base-Base interactions energy: -430.766 where: short stacking energy: -164.893 Base-Backbone interact. energy: -0.000 local terms energy: -172.901236 where: bonds (distance) C4'-P energy: -32.937 bonds (distance) P-C4' energy: -29.821 flat angles C4'-P-C4' energy: -34.707 flat angles P-C4'-P energy: -24.584 tors. eta vs tors. theta energy: -50.851 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -582.271572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.271572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.576460 (E_RNA) where: Base-Base interactions energy: -416.239 where: short stacking energy: -161.874 Base-Backbone interact. energy: -0.003 local terms energy: -166.334465 where: bonds (distance) C4'-P energy: -29.808 bonds (distance) P-C4' energy: -31.307 flat angles C4'-P-C4' energy: -31.357 flat angles P-C4'-P energy: -24.460 tors. eta vs tors. theta energy: -49.402 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: 5 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -583.088769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.088769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.358497 (E_RNA) where: Base-Base interactions energy: -423.829 where: short stacking energy: -159.689 Base-Backbone interact. energy: -0.003 local terms energy: -159.549612 where: bonds (distance) C4'-P energy: -25.666 bonds (distance) P-C4' energy: -26.992 flat angles C4'-P-C4' energy: -31.896 flat angles P-C4'-P energy: -24.922 tors. eta vs tors. theta energy: -50.074 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -572.403832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.403832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.182111 (E_RNA) where: Base-Base interactions energy: -427.483 where: short stacking energy: -163.385 Base-Backbone interact. energy: -0.002 local terms energy: -145.697908 where: bonds (distance) C4'-P energy: -25.832 bonds (distance) P-C4' energy: -22.928 flat angles C4'-P-C4' energy: -32.051 flat angles P-C4'-P energy: -18.979 tors. eta vs tors. theta energy: -45.907 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: 5, replica: 9 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -560.748362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.748362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.249704 (E_RNA) where: Base-Base interactions energy: -407.553 where: short stacking energy: -153.291 Base-Backbone interact. energy: -0.002 local terms energy: -153.694745 where: bonds (distance) C4'-P energy: -25.899 bonds (distance) P-C4' energy: -31.939 flat angles C4'-P-C4' energy: -24.512 flat angles P-C4'-P energy: -24.426 tors. eta vs tors. theta energy: -46.920 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -560.657915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.657915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.810094 (E_RNA) where: Base-Base interactions energy: -414.477 where: short stacking energy: -159.275 Base-Backbone interact. energy: -0.002 local terms energy: -146.330717 where: bonds (distance) C4'-P energy: -22.968 bonds (distance) P-C4' energy: -19.750 flat angles C4'-P-C4' energy: -33.048 flat angles P-C4'-P energy: -21.850 tors. eta vs tors. theta energy: -48.714 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: 7, replica: 7 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -542.760665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.760665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.057735 (E_RNA) where: Base-Base interactions energy: -408.771 where: short stacking energy: -156.044 Base-Backbone interact. energy: -0.016 local terms energy: -134.271034 where: bonds (distance) C4'-P energy: -16.633 bonds (distance) P-C4' energy: -21.732 flat angles C4'-P-C4' energy: -32.132 flat angles P-C4'-P energy: -18.479 tors. eta vs tors. theta energy: -45.296 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -541.503176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.503176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.890552 (E_RNA) where: Base-Base interactions energy: -396.820 where: short stacking energy: -149.754 Base-Backbone interact. energy: -0.589 local terms energy: -144.481190 where: bonds (distance) C4'-P energy: -24.525 bonds (distance) P-C4' energy: -28.471 flat angles C4'-P-C4' energy: -26.129 flat angles P-C4'-P energy: -17.200 tors. eta vs tors. theta energy: -48.155 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: 9, replica: 6 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -544.755919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.755919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.080601 (E_RNA) where: Base-Base interactions energy: -417.745 where: short stacking energy: -160.511 Base-Backbone interact. energy: -0.002 local terms energy: -127.333606 where: bonds (distance) C4'-P energy: -21.049 bonds (distance) P-C4' energy: -13.536 flat angles C4'-P-C4' energy: -28.252 flat angles P-C4'-P energy: -15.275 tors. eta vs tors. theta energy: -49.221 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -463.242815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.242815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.562851 (E_RNA) where: Base-Base interactions energy: -367.264 where: short stacking energy: -141.579 Base-Backbone interact. energy: -0.009 local terms energy: -122.289591 where: bonds (distance) C4'-P energy: -19.893 bonds (distance) P-C4' energy: -16.751 flat angles C4'-P-C4' energy: -25.896 flat angles P-C4'-P energy: -18.077 tors. eta vs tors. theta energy: -41.673 Dist. restrs. and SS energy: 26.320 (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: 2 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -599.815091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.815091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.121563 (E_RNA) where: Base-Base interactions energy: -434.813 where: short stacking energy: -166.743 Base-Backbone interact. energy: -0.042 local terms energy: -165.815418 where: bonds (distance) C4'-P energy: -25.329 bonds (distance) P-C4' energy: -29.941 flat angles C4'-P-C4' energy: -32.259 flat angles P-C4'-P energy: -27.487 tors. eta vs tors. theta energy: -50.800 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.549 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -593.523119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.523119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.794183 (E_RNA) where: Base-Base interactions energy: -433.458 where: short stacking energy: -169.576 Base-Backbone interact. energy: -0.001 local terms energy: -160.356589 where: bonds (distance) C4'-P energy: -25.929 bonds (distance) P-C4' energy: -28.652 flat angles C4'-P-C4' energy: -31.496 flat angles P-C4'-P energy: -24.077 tors. eta vs tors. theta energy: -50.202 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -581.492191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.492191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.592938 (E_RNA) where: Base-Base interactions energy: -423.633 where: short stacking energy: -164.003 Base-Backbone interact. energy: -0.003 local terms energy: -157.956561 where: bonds (distance) C4'-P energy: -16.825 bonds (distance) P-C4' energy: -31.106 flat angles C4'-P-C4' energy: -34.866 flat angles P-C4'-P energy: -24.639 tors. eta vs tors. theta energy: -50.520 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -570.855184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.855184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.275003 (E_RNA) where: Base-Base interactions energy: -418.230 where: short stacking energy: -161.005 Base-Backbone interact. energy: -0.001 local terms energy: -153.154561 where: bonds (distance) C4'-P energy: -23.780 bonds (distance) P-C4' energy: -26.409 flat angles C4'-P-C4' energy: -34.477 flat angles P-C4'-P energy: -20.278 tors. eta vs tors. theta energy: -48.211 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -567.779250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.779250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.059861 (E_RNA) where: Base-Base interactions energy: -413.118 where: short stacking energy: -156.168 Base-Backbone interact. energy: 0.385 local terms energy: -156.794371 where: bonds (distance) C4'-P energy: -22.110 bonds (distance) P-C4' energy: -31.390 flat angles C4'-P-C4' energy: -31.802 flat angles P-C4'-P energy: -21.398 tors. eta vs tors. theta energy: -50.095 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.467 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -558.921545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.921545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.431686 (E_RNA) where: Base-Base interactions energy: -411.484 where: short stacking energy: -157.749 Base-Backbone interact. energy: -0.000 local terms energy: -147.947137 where: bonds (distance) C4'-P energy: -23.084 bonds (distance) P-C4' energy: -21.880 flat angles C4'-P-C4' energy: -31.236 flat angles P-C4'-P energy: -25.691 tors. eta vs tors. theta energy: -46.055 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: 7 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -553.472179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.472179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.225927 (E_RNA) where: Base-Base interactions energy: -404.797 where: short stacking energy: -154.563 Base-Backbone interact. energy: -0.003 local terms energy: -149.426413 where: bonds (distance) C4'-P energy: -25.148 bonds (distance) P-C4' energy: -25.281 flat angles C4'-P-C4' energy: -30.737 flat angles P-C4'-P energy: -19.542 tors. eta vs tors. theta energy: -48.717 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -549.513429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.513429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.484740 (E_RNA) where: Base-Base interactions energy: -407.761 where: short stacking energy: -161.260 Base-Backbone interact. energy: -0.005 local terms energy: -142.718468 where: bonds (distance) C4'-P energy: -24.236 bonds (distance) P-C4' energy: -22.210 flat angles C4'-P-C4' energy: -29.318 flat angles P-C4'-P energy: -19.944 tors. eta vs tors. theta energy: -47.011 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -546.308333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.308333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.545528 (E_RNA) where: Base-Base interactions energy: -397.301 where: short stacking energy: -145.960 Base-Backbone interact. energy: -0.001 local terms energy: -149.243738 where: bonds (distance) C4'-P energy: -28.094 bonds (distance) P-C4' energy: -20.676 flat angles C4'-P-C4' energy: -30.000 flat angles P-C4'-P energy: -23.725 tors. eta vs tors. theta energy: -46.749 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -467.404618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.404618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.948483 (E_RNA) where: Base-Base interactions energy: -359.441 where: short stacking energy: -138.843 Base-Backbone interact. energy: -0.013 local terms energy: -137.714157 where: bonds (distance) C4'-P energy: -26.736 bonds (distance) P-C4' energy: -23.560 flat angles C4'-P-C4' energy: -27.139 flat angles P-C4'-P energy: -20.913 tors. eta vs tors. theta energy: -39.366 Dist. restrs. and SS energy: 29.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -596.579554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.579554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.751124 (E_RNA) where: Base-Base interactions energy: -431.526 where: short stacking energy: -167.150 Base-Backbone interact. energy: -0.002 local terms energy: -165.222933 where: bonds (distance) C4'-P energy: -26.281 bonds (distance) P-C4' energy: -27.174 flat angles C4'-P-C4' energy: -35.166 flat angles P-C4'-P energy: -24.678 tors. eta vs tors. theta energy: -51.923 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: 2 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -587.240019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.240019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.739136 (E_RNA) where: Base-Base interactions energy: -425.738 where: short stacking energy: -162.276 Base-Backbone interact. energy: 0.103 local terms energy: -162.104011 where: bonds (distance) C4'-P energy: -26.027 bonds (distance) P-C4' energy: -28.251 flat angles C4'-P-C4' energy: -32.813 flat angles P-C4'-P energy: -24.558 tors. eta vs tors. theta energy: -50.455 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: 3, replica: 10 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -588.552445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.552445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.840278 (E_RNA) where: Base-Base interactions energy: -430.749 where: short stacking energy: -168.200 Base-Backbone interact. energy: -0.002 local terms energy: -158.089596 where: bonds (distance) C4'-P energy: -25.646 bonds (distance) P-C4' energy: -25.629 flat angles C4'-P-C4' energy: -29.977 flat angles P-C4'-P energy: -27.745 tors. eta vs tors. theta energy: -49.092 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -578.757089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.757089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.964190 (E_RNA) where: Base-Base interactions energy: -426.873 where: short stacking energy: -163.934 Base-Backbone interact. energy: -0.001 local terms energy: -152.090593 where: bonds (distance) C4'-P energy: -20.410 bonds (distance) P-C4' energy: -24.437 flat angles C4'-P-C4' energy: -32.978 flat angles P-C4'-P energy: -23.534 tors. eta vs tors. theta energy: -50.732 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: 4 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -564.463055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.463055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.612250 (E_RNA) where: Base-Base interactions energy: -413.405 where: short stacking energy: -158.100 Base-Backbone interact. energy: -0.001 local terms energy: -155.192542 where: bonds (distance) C4'-P energy: -24.558 bonds (distance) P-C4' energy: -24.060 flat angles C4'-P-C4' energy: -32.361 flat angles P-C4'-P energy: -24.267 tors. eta vs tors. theta energy: -49.947 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.986 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -569.446944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.446944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.585660 (E_RNA) where: Base-Base interactions energy: -417.228 where: short stacking energy: -158.989 Base-Backbone interact. energy: -0.589 local terms energy: -151.768048 where: bonds (distance) C4'-P energy: -20.413 bonds (distance) P-C4' energy: -28.099 flat angles C4'-P-C4' energy: -31.159 flat angles P-C4'-P energy: -22.504 tors. eta vs tors. theta energy: -49.593 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: 1 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -552.477996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.477996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.578429 (E_RNA) where: Base-Base interactions energy: -413.112 where: short stacking energy: -157.331 Base-Backbone interact. energy: -0.134 local terms energy: -139.332146 where: bonds (distance) C4'-P energy: -14.326 bonds (distance) P-C4' energy: -27.231 flat angles C4'-P-C4' energy: -30.530 flat angles P-C4'-P energy: -17.891 tors. eta vs tors. theta energy: -49.354 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -535.120321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.120321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.069208 (E_RNA) where: Base-Base interactions energy: -390.065 where: short stacking energy: -147.845 Base-Backbone interact. energy: -0.001 local terms energy: -149.984917 where: bonds (distance) C4'-P energy: -23.838 bonds (distance) P-C4' energy: -31.608 flat angles C4'-P-C4' energy: -29.546 flat angles P-C4'-P energy: -19.838 tors. eta vs tors. theta energy: -45.155 Dist. restrs. and SS energy: 3.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.982 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -533.495475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.495475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.104382 (E_RNA) where: Base-Base interactions energy: -402.910 where: short stacking energy: -155.605 Base-Backbone interact. energy: -0.001 local terms energy: -131.192740 where: bonds (distance) C4'-P energy: -19.909 bonds (distance) P-C4' energy: -16.480 flat angles C4'-P-C4' energy: -31.640 flat angles P-C4'-P energy: -15.870 tors. eta vs tors. theta energy: -47.295 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: 3 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -476.537362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.537362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.030933 (E_RNA) where: Base-Base interactions energy: -361.141 where: short stacking energy: -142.402 Base-Backbone interact. energy: -0.023 local terms energy: -142.867084 where: bonds (distance) C4'-P energy: -25.100 bonds (distance) P-C4' energy: -20.718 flat angles C4'-P-C4' energy: -29.537 flat angles P-C4'-P energy: -18.592 tors. eta vs tors. theta energy: -48.919 Dist. restrs. and SS energy: 27.494 (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: 5 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -598.627313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.627313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.711467 (E_RNA) where: Base-Base interactions energy: -437.231 where: short stacking energy: -166.728 Base-Backbone interact. energy: -0.005 local terms energy: -161.475548 where: bonds (distance) C4'-P energy: -28.603 bonds (distance) P-C4' energy: -26.747 flat angles C4'-P-C4' energy: -32.292 flat angles P-C4'-P energy: -21.545 tors. eta vs tors. theta energy: -52.289 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -586.508014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.508014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.764035 (E_RNA) where: Base-Base interactions energy: -435.742 where: short stacking energy: -169.713 Base-Backbone interact. energy: -0.001 local terms energy: -151.020405 where: bonds (distance) C4'-P energy: -20.023 bonds (distance) P-C4' energy: -28.885 flat angles C4'-P-C4' energy: -29.959 flat angles P-C4'-P energy: -22.394 tors. eta vs tors. theta energy: -49.760 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -575.203949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.203949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.392706 (E_RNA) where: Base-Base interactions energy: -411.511 where: short stacking energy: -157.585 Base-Backbone interact. energy: -0.001 local terms energy: -163.905695 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -31.026 flat angles C4'-P-C4' energy: -33.509 flat angles P-C4'-P energy: -24.156 tors. eta vs tors. theta energy: -48.972 Dist. restrs. and SS energy: 0.189 (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: 4 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -564.767817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.767817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.116844 (E_RNA) where: Base-Base interactions energy: -418.670 where: short stacking energy: -157.705 Base-Backbone interact. energy: -0.006 local terms energy: -146.654986 where: bonds (distance) C4'-P energy: -24.250 bonds (distance) P-C4' energy: -28.293 flat angles C4'-P-C4' energy: -29.050 flat angles P-C4'-P energy: -16.295 tors. eta vs tors. theta energy: -48.766 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.214 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -575.377493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.377493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.670202 (E_RNA) where: Base-Base interactions energy: -422.475 where: short stacking energy: -162.113 Base-Backbone interact. energy: -0.001 local terms energy: -153.193891 where: bonds (distance) C4'-P energy: -20.205 bonds (distance) P-C4' energy: -25.884 flat angles C4'-P-C4' energy: -33.281 flat angles P-C4'-P energy: -22.581 tors. eta vs tors. theta energy: -51.242 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -575.186052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.186052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.634436 (E_RNA) where: Base-Base interactions energy: -425.365 where: short stacking energy: -161.062 Base-Backbone interact. energy: -0.000 local terms energy: -150.268827 where: bonds (distance) C4'-P energy: -24.372 bonds (distance) P-C4' energy: -29.424 flat angles C4'-P-C4' energy: -28.655 flat angles P-C4'-P energy: -19.620 tors. eta vs tors. theta energy: -48.198 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: 8 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -559.211417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.211417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.431496 (E_RNA) where: Base-Base interactions energy: -414.918 where: short stacking energy: -156.525 Base-Backbone interact. energy: -0.001 local terms energy: -144.512750 where: bonds (distance) C4'-P energy: -19.178 bonds (distance) P-C4' energy: -27.134 flat angles C4'-P-C4' energy: -31.485 flat angles P-C4'-P energy: -18.020 tors. eta vs tors. theta energy: -48.696 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -544.906092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.906092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.365133 (E_RNA) where: Base-Base interactions energy: -405.395 where: short stacking energy: -153.465 Base-Backbone interact. energy: -0.607 local terms energy: -139.362777 where: bonds (distance) C4'-P energy: -15.613 bonds (distance) P-C4' energy: -23.087 flat angles C4'-P-C4' energy: -29.196 flat angles P-C4'-P energy: -24.196 tors. eta vs tors. theta energy: -47.270 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: 7 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -528.939980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.939980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.878575 (E_RNA) where: Base-Base interactions energy: -394.378 where: short stacking energy: -150.772 Base-Backbone interact. energy: -0.007 local terms energy: -135.492799 where: bonds (distance) C4'-P energy: -15.082 bonds (distance) P-C4' energy: -27.215 flat angles C4'-P-C4' energy: -27.534 flat angles P-C4'-P energy: -18.092 tors. eta vs tors. theta energy: -47.569 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -462.743798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.743798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.774142 (E_RNA) where: Base-Base interactions energy: -353.181 where: short stacking energy: -136.627 Base-Backbone interact. energy: -0.205 local terms energy: -134.387641 where: bonds (distance) C4'-P energy: -22.287 bonds (distance) P-C4' energy: -24.772 flat angles C4'-P-C4' energy: -26.453 flat angles P-C4'-P energy: -17.974 tors. eta vs tors. theta energy: -42.901 Dist. restrs. and SS energy: 25.030 (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: 376 Temperature: 0.900000 Total energy: -597.742156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.742156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.844199 (E_RNA) where: Base-Base interactions energy: -426.437 where: short stacking energy: -164.891 Base-Backbone interact. energy: -0.002 local terms energy: -171.405582 where: bonds (distance) C4'-P energy: -32.303 bonds (distance) P-C4' energy: -32.028 flat angles C4'-P-C4' energy: -31.457 flat angles P-C4'-P energy: -24.420 tors. eta vs tors. theta energy: -51.197 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: 10 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -589.384769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.384769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.628251 (E_RNA) where: Base-Base interactions energy: -420.830 where: short stacking energy: -162.374 Base-Backbone interact. energy: -0.007 local terms energy: -168.791284 where: bonds (distance) C4'-P energy: -28.666 bonds (distance) P-C4' energy: -30.121 flat angles C4'-P-C4' energy: -33.043 flat angles P-C4'-P energy: -26.194 tors. eta vs tors. theta energy: -50.769 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -577.898171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.898171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.184639 (E_RNA) where: Base-Base interactions energy: -420.924 where: short stacking energy: -159.491 Base-Backbone interact. energy: -0.238 local terms energy: -157.190390 where: bonds (distance) C4'-P energy: -21.225 bonds (distance) P-C4' energy: -32.842 flat angles C4'-P-C4' energy: -33.211 flat angles P-C4'-P energy: -23.486 tors. eta vs tors. theta energy: -46.425 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.168 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -563.927135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.927135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.090107 (E_RNA) where: Base-Base interactions energy: -408.923 where: short stacking energy: -154.786 Base-Backbone interact. energy: -0.001 local terms energy: -155.165728 where: bonds (distance) C4'-P energy: -26.591 bonds (distance) P-C4' energy: -20.837 flat angles C4'-P-C4' energy: -30.046 flat angles P-C4'-P energy: -26.975 tors. eta vs tors. theta energy: -50.717 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -575.349665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.349665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.913365 (E_RNA) where: Base-Base interactions energy: -421.103 where: short stacking energy: -164.831 Base-Backbone interact. energy: -0.005 local terms energy: -154.805377 where: bonds (distance) C4'-P energy: -23.114 bonds (distance) P-C4' energy: -25.490 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -22.690 tors. eta vs tors. theta energy: -51.720 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: 9 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -552.383042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.383042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.631685 (E_RNA) where: Base-Base interactions energy: -415.184 where: short stacking energy: -154.641 Base-Backbone interact. energy: -0.003 local terms energy: -137.444682 where: bonds (distance) C4'-P energy: -22.686 bonds (distance) P-C4' energy: -26.926 flat angles C4'-P-C4' energy: -27.586 flat angles P-C4'-P energy: -14.370 tors. eta vs tors. theta energy: -45.877 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -550.868531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.868531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.152210 (E_RNA) where: Base-Base interactions energy: -413.493 where: short stacking energy: -159.308 Base-Backbone interact. energy: -0.000 local terms energy: -137.826446 where: bonds (distance) C4'-P energy: -24.565 bonds (distance) P-C4' energy: -22.697 flat angles C4'-P-C4' energy: -28.370 flat angles P-C4'-P energy: -15.306 tors. eta vs tors. theta energy: -46.888 Dist. restrs. and SS energy: 0.284 (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: 8 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -539.125875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.125875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.328120 (E_RNA) where: Base-Base interactions energy: -403.449 where: short stacking energy: -148.246 Base-Backbone interact. energy: -0.587 local terms energy: -135.291597 where: bonds (distance) C4'-P energy: -23.188 bonds (distance) P-C4' energy: -22.368 flat angles C4'-P-C4' energy: -25.871 flat angles P-C4'-P energy: -17.960 tors. eta vs tors. theta energy: -45.905 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: 376 Temperature: 1.300000 Total energy: -550.768514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.768514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.093595 (E_RNA) where: Base-Base interactions energy: -402.774 where: short stacking energy: -158.063 Base-Backbone interact. energy: -0.002 local terms energy: -148.926866 where: bonds (distance) C4'-P energy: -22.335 bonds (distance) P-C4' energy: -28.936 flat angles C4'-P-C4' energy: -29.063 flat angles P-C4'-P energy: -19.158 tors. eta vs tors. theta energy: -49.435 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.610 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -437.300546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.300546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.474950 (E_RNA) where: Base-Base interactions energy: -345.256 where: short stacking energy: -130.497 Base-Backbone interact. energy: -0.058 local terms energy: -118.161099 where: bonds (distance) C4'-P energy: -24.033 bonds (distance) P-C4' energy: -10.140 flat angles C4'-P-C4' energy: -30.181 flat angles P-C4'-P energy: -14.845 tors. eta vs tors. theta energy: -38.962 Dist. restrs. and SS energy: 26.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -603.370482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.370482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.537448 (E_RNA) where: Base-Base interactions energy: -429.656 where: short stacking energy: -167.185 Base-Backbone interact. energy: -0.006 local terms energy: -173.875599 where: bonds (distance) C4'-P energy: -29.927 bonds (distance) P-C4' energy: -34.230 flat angles C4'-P-C4' energy: -32.836 flat angles P-C4'-P energy: -23.680 tors. eta vs tors. theta energy: -53.202 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: 2 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -585.826094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.826094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.990985 (E_RNA) where: Base-Base interactions energy: -430.827 where: short stacking energy: -165.669 Base-Backbone interact. energy: -0.010 local terms energy: -155.823443 where: bonds (distance) C4'-P energy: -25.671 bonds (distance) P-C4' energy: -24.596 flat angles C4'-P-C4' energy: -30.076 flat angles P-C4'-P energy: -26.075 tors. eta vs tors. theta energy: -49.405 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.670 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -579.300466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.300466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.572038 (E_RNA) where: Base-Base interactions energy: -424.792 where: short stacking energy: -159.231 Base-Backbone interact. energy: -0.001 local terms energy: -154.779289 where: bonds (distance) C4'-P energy: -26.028 bonds (distance) P-C4' energy: -28.642 flat angles C4'-P-C4' energy: -26.657 flat angles P-C4'-P energy: -25.548 tors. eta vs tors. theta energy: -47.905 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -577.902281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.902281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.031085 (E_RNA) where: Base-Base interactions energy: -420.378 where: short stacking energy: -163.006 Base-Backbone interact. energy: -0.001 local terms energy: -157.651805 where: bonds (distance) C4'-P energy: -29.029 bonds (distance) P-C4' energy: -27.151 flat angles C4'-P-C4' energy: -26.329 flat angles P-C4'-P energy: -25.820 tors. eta vs tors. theta energy: -49.323 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: 377 Temperature: 1.100000 Total energy: -569.167869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.167869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.397009 (E_RNA) where: Base-Base interactions energy: -415.636 where: short stacking energy: -156.662 Base-Backbone interact. energy: -0.001 local terms energy: -153.759732 where: bonds (distance) C4'-P energy: -22.181 bonds (distance) P-C4' energy: -28.699 flat angles C4'-P-C4' energy: -31.241 flat angles P-C4'-P energy: -22.315 tors. eta vs tors. theta energy: -49.324 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -569.024584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.024584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.295221 (E_RNA) where: Base-Base interactions energy: -424.807 where: short stacking energy: -166.060 Base-Backbone interact. energy: -0.003 local terms energy: -144.485387 where: bonds (distance) C4'-P energy: -23.942 bonds (distance) P-C4' energy: -21.041 flat angles C4'-P-C4' energy: -28.983 flat angles P-C4'-P energy: -21.805 tors. eta vs tors. theta energy: -48.714 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: 377 Temperature: 1.200000 Total energy: -553.764489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.764489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.923334 (E_RNA) where: Base-Base interactions energy: -413.018 where: short stacking energy: -156.287 Base-Backbone interact. energy: -0.004 local terms energy: -140.900678 where: bonds (distance) C4'-P energy: -16.353 bonds (distance) P-C4' energy: -24.246 flat angles C4'-P-C4' energy: -29.871 flat angles P-C4'-P energy: -21.960 tors. eta vs tors. theta energy: -48.470 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -550.164237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.164237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.530694 (E_RNA) where: Base-Base interactions energy: -407.780 where: short stacking energy: -156.594 Base-Backbone interact. energy: -0.002 local terms energy: -142.749669 where: bonds (distance) C4'-P energy: -20.576 bonds (distance) P-C4' energy: -23.546 flat angles C4'-P-C4' energy: -27.803 flat angles P-C4'-P energy: -22.507 tors. eta vs tors. theta energy: -48.318 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: 9, replica: 8 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -528.552977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.552977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.079041 (E_RNA) where: Base-Base interactions energy: -388.855 where: short stacking energy: -146.502 Base-Backbone interact. energy: -0.003 local terms energy: -140.220730 where: bonds (distance) C4'-P energy: -21.365 bonds (distance) P-C4' energy: -22.149 flat angles C4'-P-C4' energy: -30.404 flat angles P-C4'-P energy: -17.481 tors. eta vs tors. theta energy: -48.821 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -476.618111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.618111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.485147 (E_RNA) where: Base-Base interactions energy: -367.908 where: short stacking energy: -144.606 Base-Backbone interact. energy: -0.023 local terms energy: -135.077477 where: bonds (distance) C4'-P energy: -23.639 bonds (distance) P-C4' energy: -20.773 flat angles C4'-P-C4' energy: -28.052 flat angles P-C4'-P energy: -18.473 tors. eta vs tors. theta energy: -44.141 Dist. restrs. and SS energy: 25.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.523 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -600.094937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.094937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.121932 (E_RNA) where: Base-Base interactions energy: -434.127 where: short stacking energy: -167.481 Base-Backbone interact. energy: -0.042 local terms energy: -165.952944 where: bonds (distance) C4'-P energy: -30.518 bonds (distance) P-C4' energy: -26.215 flat angles C4'-P-C4' energy: -33.471 flat angles P-C4'-P energy: -23.297 tors. eta vs tors. theta energy: -52.452 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -597.345909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.345909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.546559 (E_RNA) where: Base-Base interactions energy: -428.920 where: short stacking energy: -167.580 Base-Backbone interact. energy: -0.280 local terms energy: -168.533181 where: bonds (distance) C4'-P energy: -28.792 bonds (distance) P-C4' energy: -26.931 flat angles C4'-P-C4' energy: -35.220 flat angles P-C4'-P energy: -26.679 tors. eta vs tors. theta energy: -50.911 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -587.322875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.322875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.824111 (E_RNA) where: Base-Base interactions energy: -431.464 where: short stacking energy: -170.946 Base-Backbone interact. energy: -0.003 local terms energy: -156.357626 where: bonds (distance) C4'-P energy: -21.416 bonds (distance) P-C4' energy: -27.227 flat angles C4'-P-C4' energy: -31.834 flat angles P-C4'-P energy: -23.689 tors. eta vs tors. theta energy: -52.192 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: 4, replica: 1 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -578.717058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.717058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.080473 (E_RNA) where: Base-Base interactions energy: -420.397 where: short stacking energy: -158.736 Base-Backbone interact. energy: -0.000 local terms energy: -158.683395 where: bonds (distance) C4'-P energy: -30.064 bonds (distance) P-C4' energy: -28.212 flat angles C4'-P-C4' energy: -30.230 flat angles P-C4'-P energy: -22.240 tors. eta vs tors. theta energy: -47.937 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: 6 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -570.393470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.393470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.486807 (E_RNA) where: Base-Base interactions energy: -422.766 where: short stacking energy: -154.865 Base-Backbone interact. energy: -0.001 local terms energy: -147.720145 where: bonds (distance) C4'-P energy: -20.160 bonds (distance) P-C4' energy: -24.791 flat angles C4'-P-C4' energy: -27.441 flat angles P-C4'-P energy: -25.675 tors. eta vs tors. theta energy: -49.653 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -566.598442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.598442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.923053 (E_RNA) where: Base-Base interactions energy: -409.235 where: short stacking energy: -157.876 Base-Backbone interact. energy: -0.002 local terms energy: -157.686326 where: bonds (distance) C4'-P energy: -24.827 bonds (distance) P-C4' energy: -28.932 flat angles C4'-P-C4' energy: -33.430 flat angles P-C4'-P energy: -22.020 tors. eta vs tors. theta energy: -48.478 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -549.838526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.838526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.809292 (E_RNA) where: Base-Base interactions energy: -406.932 where: short stacking energy: -154.682 Base-Backbone interact. energy: -0.000 local terms energy: -143.876578 where: bonds (distance) C4'-P energy: -21.862 bonds (distance) P-C4' energy: -26.760 flat angles C4'-P-C4' energy: -23.984 flat angles P-C4'-P energy: -23.315 tors. eta vs tors. theta energy: -47.955 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -538.208411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.208411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.976050 (E_RNA) where: Base-Base interactions energy: -391.066 where: short stacking energy: -149.724 Base-Backbone interact. energy: 0.889 local terms energy: -148.799360 where: bonds (distance) C4'-P energy: -26.073 bonds (distance) P-C4' energy: -32.668 flat angles C4'-P-C4' energy: -21.156 flat angles P-C4'-P energy: -22.998 tors. eta vs tors. theta energy: -45.906 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: 9, replica: 8 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -531.784773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.784773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.063491 (E_RNA) where: Base-Base interactions energy: -383.310 where: short stacking energy: -143.788 Base-Backbone interact. energy: -0.014 local terms energy: -150.840103 where: bonds (distance) C4'-P energy: -29.438 bonds (distance) P-C4' energy: -24.015 flat angles C4'-P-C4' energy: -31.012 flat angles P-C4'-P energy: -21.739 tors. eta vs tors. theta energy: -44.635 Dist. restrs. and SS energy: 2.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -478.239572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.239572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.227927 (E_RNA) where: Base-Base interactions energy: -362.540 where: short stacking energy: -143.319 Base-Backbone interact. energy: -0.035 local terms energy: -141.653189 where: bonds (distance) C4'-P energy: -18.317 bonds (distance) P-C4' energy: -24.931 flat angles C4'-P-C4' energy: -30.206 flat angles P-C4'-P energy: -20.822 tors. eta vs tors. theta energy: -47.376 Dist. restrs. and SS energy: 25.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -597.281500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.281500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.498483 (E_RNA) where: Base-Base interactions energy: -434.109 where: short stacking energy: -167.644 Base-Backbone interact. energy: -0.042 local terms energy: -163.347740 where: bonds (distance) C4'-P energy: -28.575 bonds (distance) P-C4' energy: -27.273 flat angles C4'-P-C4' energy: -33.055 flat angles P-C4'-P energy: -23.832 tors. eta vs tors. theta energy: -50.613 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -597.388220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.388220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.676947 (E_RNA) where: Base-Base interactions energy: -436.637 where: short stacking energy: -169.111 Base-Backbone interact. energy: -0.002 local terms energy: -162.292084 where: bonds (distance) C4'-P energy: -26.559 bonds (distance) P-C4' energy: -28.208 flat angles C4'-P-C4' energy: -33.308 flat angles P-C4'-P energy: -24.843 tors. eta vs tors. theta energy: -49.374 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.254 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -587.615226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.615226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.913392 (E_RNA) where: Base-Base interactions energy: -420.851 where: short stacking energy: -161.595 Base-Backbone interact. energy: -0.415 local terms energy: -166.646592 where: bonds (distance) C4'-P energy: -27.823 bonds (distance) P-C4' energy: -32.481 flat angles C4'-P-C4' energy: -30.272 flat angles P-C4'-P energy: -24.691 tors. eta vs tors. theta energy: -51.379 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: 4, replica: 6 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -579.259943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.259943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.368510 (E_RNA) where: Base-Base interactions energy: -418.519 where: short stacking energy: -158.250 Base-Backbone interact. energy: -0.045 local terms energy: -160.804458 where: bonds (distance) C4'-P energy: -31.153 bonds (distance) P-C4' energy: -31.164 flat angles C4'-P-C4' energy: -26.857 flat angles P-C4'-P energy: -20.892 tors. eta vs tors. theta energy: -50.738 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: 1 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -582.714873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.714873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.315938 (E_RNA) where: Base-Base interactions energy: -413.460 where: short stacking energy: -159.315 Base-Backbone interact. energy: -0.014 local terms energy: -169.841681 where: bonds (distance) C4'-P energy: -31.377 bonds (distance) P-C4' energy: -28.989 flat angles C4'-P-C4' energy: -34.322 flat angles P-C4'-P energy: -23.062 tors. eta vs tors. theta energy: -52.092 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: 6, replica: 9 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -553.581429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.581429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.898252 (E_RNA) where: Base-Base interactions energy: -417.432 where: short stacking energy: -160.432 Base-Backbone interact. energy: -0.002 local terms energy: -136.464722 where: bonds (distance) C4'-P energy: -16.188 bonds (distance) P-C4' energy: -23.953 flat angles C4'-P-C4' energy: -31.109 flat angles P-C4'-P energy: -17.858 tors. eta vs tors. theta energy: -47.355 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -557.797551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.797551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.453009 (E_RNA) where: Base-Base interactions energy: -402.597 where: short stacking energy: -158.901 Base-Backbone interact. energy: -0.251 local terms energy: -155.605096 where: bonds (distance) C4'-P energy: -26.293 bonds (distance) P-C4' energy: -28.190 flat angles C4'-P-C4' energy: -33.005 flat angles P-C4'-P energy: -20.551 tors. eta vs tors. theta energy: -47.566 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -540.731943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.731943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.364244 (E_RNA) where: Base-Base interactions energy: -395.753 where: short stacking energy: -149.630 Base-Backbone interact. energy: -0.002 local terms energy: -145.608637 where: bonds (distance) C4'-P energy: -25.361 bonds (distance) P-C4' energy: -25.510 flat angles C4'-P-C4' energy: -28.559 flat angles P-C4'-P energy: -16.564 tors. eta vs tors. theta energy: -49.614 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -536.953904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.953904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.626632 (E_RNA) where: Base-Base interactions energy: -395.060 where: short stacking energy: -150.899 Base-Backbone interact. energy: 0.250 local terms energy: -142.816331 where: bonds (distance) C4'-P energy: -16.307 bonds (distance) P-C4' energy: -28.706 flat angles C4'-P-C4' energy: -31.073 flat angles P-C4'-P energy: -20.786 tors. eta vs tors. theta energy: -45.945 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -472.039639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.039639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.541353 (E_RNA) where: Base-Base interactions energy: -359.475 where: short stacking energy: -144.718 Base-Backbone interact. energy: -0.611 local terms energy: -137.704089 where: bonds (distance) C4'-P energy: -23.391 bonds (distance) P-C4' energy: -20.734 flat angles C4'-P-C4' energy: -27.573 flat angles P-C4'-P energy: -18.661 tors. eta vs tors. theta energy: -47.345 Dist. restrs. and SS energy: 25.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -594.284214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.284214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.470680 (E_RNA) where: Base-Base interactions energy: -434.563 where: short stacking energy: -167.982 Base-Backbone interact. energy: -0.001 local terms energy: -163.824151 where: bonds (distance) C4'-P energy: -28.466 bonds (distance) P-C4' energy: -28.208 flat angles C4'-P-C4' energy: -31.360 flat angles P-C4'-P energy: -23.957 tors. eta vs tors. theta energy: -51.832 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.917 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -587.728612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.728612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.796631 (E_RNA) where: Base-Base interactions energy: -430.212 where: short stacking energy: -164.470 Base-Backbone interact. energy: -0.001 local terms energy: -157.583481 where: bonds (distance) C4'-P energy: -22.468 bonds (distance) P-C4' energy: -31.890 flat angles C4'-P-C4' energy: -31.740 flat angles P-C4'-P energy: -20.741 tors. eta vs tors. theta energy: -50.745 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -590.324914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.324914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.491416 (E_RNA) where: Base-Base interactions energy: -424.837 where: short stacking energy: -159.167 Base-Backbone interact. energy: -0.042 local terms energy: -166.027805 where: bonds (distance) C4'-P energy: -24.945 bonds (distance) P-C4' energy: -30.601 flat angles C4'-P-C4' energy: -33.134 flat angles P-C4'-P energy: -26.674 tors. eta vs tors. theta energy: -50.673 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.415 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -581.697939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.697939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.069799 (E_RNA) where: Base-Base interactions energy: -420.612 where: short stacking energy: -163.083 Base-Backbone interact. energy: -0.000 local terms energy: -161.457332 where: bonds (distance) C4'-P energy: -21.888 bonds (distance) P-C4' energy: -30.910 flat angles C4'-P-C4' energy: -32.176 flat angles P-C4'-P energy: -25.578 tors. eta vs tors. theta energy: -50.906 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: 1 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -580.835050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.835050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.107765 (E_RNA) where: Base-Base interactions energy: -422.022 where: short stacking energy: -162.965 Base-Backbone interact. energy: -0.000 local terms energy: -159.085657 where: bonds (distance) C4'-P energy: -24.058 bonds (distance) P-C4' energy: -26.304 flat angles C4'-P-C4' energy: -31.720 flat angles P-C4'-P energy: -27.519 tors. eta vs tors. theta energy: -49.485 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: 9 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -552.899944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.899944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.266794 (E_RNA) where: Base-Base interactions energy: -408.671 where: short stacking energy: -155.883 Base-Backbone interact. energy: -0.617 local terms energy: -143.978861 where: bonds (distance) C4'-P energy: -24.833 bonds (distance) P-C4' energy: -24.035 flat angles C4'-P-C4' energy: -27.039 flat angles P-C4'-P energy: -20.522 tors. eta vs tors. theta energy: -47.550 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: 8 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -552.855213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.855213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.138107 (E_RNA) where: Base-Base interactions energy: -398.995 where: short stacking energy: -150.074 Base-Backbone interact. energy: -0.004 local terms energy: -154.139880 where: bonds (distance) C4'-P energy: -24.778 bonds (distance) P-C4' energy: -32.592 flat angles C4'-P-C4' energy: -25.825 flat angles P-C4'-P energy: -20.367 tors. eta vs tors. theta energy: -50.578 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -536.380692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.380692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.992846 (E_RNA) where: Base-Base interactions energy: -391.245 where: short stacking energy: -146.712 Base-Backbone interact. energy: -0.051 local terms energy: -145.697066 where: bonds (distance) C4'-P energy: -14.102 bonds (distance) P-C4' energy: -28.736 flat angles C4'-P-C4' energy: -32.055 flat angles P-C4'-P energy: -23.382 tors. eta vs tors. theta energy: -47.422 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: 7 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -541.883038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.883038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.985813 (E_RNA) where: Base-Base interactions energy: -403.036 where: short stacking energy: -151.417 Base-Backbone interact. energy: -0.002 local terms energy: -138.948113 where: bonds (distance) C4'-P energy: -20.811 bonds (distance) P-C4' energy: -26.839 flat angles C4'-P-C4' energy: -28.055 flat angles P-C4'-P energy: -16.868 tors. eta vs tors. theta energy: -46.375 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -470.888547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.888547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.517546 (E_RNA) where: Base-Base interactions energy: -370.128 where: short stacking energy: -140.258 Base-Backbone interact. energy: -0.135 local terms energy: -122.392919 where: bonds (distance) C4'-P energy: -18.397 bonds (distance) P-C4' energy: -15.324 flat angles C4'-P-C4' energy: -26.590 flat angles P-C4'-P energy: -18.293 tors. eta vs tors. theta energy: -43.789 Dist. restrs. and SS energy: 21.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -597.562011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.562011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.796546 (E_RNA) where: Base-Base interactions energy: -435.869 where: short stacking energy: -163.365 Base-Backbone interact. energy: -0.001 local terms energy: -166.309475 where: bonds (distance) C4'-P energy: -29.369 bonds (distance) P-C4' energy: -29.535 flat angles C4'-P-C4' energy: -32.046 flat angles P-C4'-P energy: -24.887 tors. eta vs tors. theta energy: -50.472 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.383 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -592.770210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.770210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.872788 (E_RNA) where: Base-Base interactions energy: -437.280 where: short stacking energy: -171.911 Base-Backbone interact. energy: -0.002 local terms energy: -155.591168 where: bonds (distance) C4'-P energy: -22.962 bonds (distance) P-C4' energy: -25.506 flat angles C4'-P-C4' energy: -32.888 flat angles P-C4'-P energy: -23.898 tors. eta vs tors. theta energy: -50.337 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: 5 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -588.363773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.363773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.677120 (E_RNA) where: Base-Base interactions energy: -425.202 where: short stacking energy: -168.595 Base-Backbone interact. energy: -0.001 local terms energy: -163.474272 where: bonds (distance) C4'-P energy: -24.729 bonds (distance) P-C4' energy: -32.005 flat angles C4'-P-C4' energy: -32.653 flat angles P-C4'-P energy: -22.814 tors. eta vs tors. theta energy: -51.274 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: 1 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -576.273272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.273272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.344541 (E_RNA) where: Base-Base interactions energy: -420.729 where: short stacking energy: -164.169 Base-Backbone interact. energy: -0.042 local terms energy: -155.572940 where: bonds (distance) C4'-P energy: -23.174 bonds (distance) P-C4' energy: -33.077 flat angles C4'-P-C4' energy: -27.689 flat angles P-C4'-P energy: -22.984 tors. eta vs tors. theta energy: -48.649 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -571.284832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.284832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.571683 (E_RNA) where: Base-Base interactions energy: -418.602 where: short stacking energy: -165.414 Base-Backbone interact. energy: -0.075 local terms energy: -152.894404 where: bonds (distance) C4'-P energy: -22.629 bonds (distance) P-C4' energy: -29.275 flat angles C4'-P-C4' energy: -27.831 flat angles P-C4'-P energy: -21.068 tors. eta vs tors. theta energy: -52.092 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -549.560489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.560489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.178417 (E_RNA) where: Base-Base interactions energy: -411.273 where: short stacking energy: -157.030 Base-Backbone interact. energy: -0.029 local terms energy: -139.524701 where: bonds (distance) C4'-P energy: -20.586 bonds (distance) P-C4' energy: -26.882 flat angles C4'-P-C4' energy: -25.767 flat angles P-C4'-P energy: -18.623 tors. eta vs tors. theta energy: -47.667 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.648 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -554.562871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.562871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.971793 (E_RNA) where: Base-Base interactions energy: -411.765 where: short stacking energy: -154.036 Base-Backbone interact. energy: -0.002 local terms energy: -143.205002 where: bonds (distance) C4'-P energy: -21.999 bonds (distance) P-C4' energy: -21.453 flat angles C4'-P-C4' energy: -33.611 flat angles P-C4'-P energy: -18.171 tors. eta vs tors. theta energy: -47.970 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -559.327841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.327841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.149012 (E_RNA) where: Base-Base interactions energy: -418.480 where: short stacking energy: -159.661 Base-Backbone interact. energy: -0.004 local terms energy: -141.665044 where: bonds (distance) C4'-P energy: -21.029 bonds (distance) P-C4' energy: -18.558 flat angles C4'-P-C4' energy: -25.609 flat angles P-C4'-P energy: -26.900 tors. eta vs tors. theta energy: -49.568 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -539.384724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.384724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.943981 (E_RNA) where: Base-Base interactions energy: -400.290 where: short stacking energy: -146.006 Base-Backbone interact. energy: -0.490 local terms energy: -139.164453 where: bonds (distance) C4'-P energy: -22.258 bonds (distance) P-C4' energy: -25.124 flat angles C4'-P-C4' energy: -26.312 flat angles P-C4'-P energy: -19.077 tors. eta vs tors. theta energy: -46.394 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: 10, replica: 3 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -444.257132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.257132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.562967 (E_RNA) where: Base-Base interactions energy: -337.019 where: short stacking energy: -129.350 Base-Backbone interact. energy: -0.034 local terms energy: -131.510255 where: bonds (distance) C4'-P energy: -26.493 bonds (distance) P-C4' energy: -24.865 flat angles C4'-P-C4' energy: -20.236 flat angles P-C4'-P energy: -16.407 tors. eta vs tors. theta energy: -43.508 Dist. restrs. and SS energy: 24.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -599.345635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.345635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.462369 (E_RNA) where: Base-Base interactions energy: -428.596 where: short stacking energy: -163.606 Base-Backbone interact. energy: -0.001 local terms energy: -170.865242 where: bonds (distance) C4'-P energy: -30.322 bonds (distance) P-C4' energy: -29.212 flat angles C4'-P-C4' energy: -33.123 flat angles P-C4'-P energy: -27.558 tors. eta vs tors. theta energy: -50.650 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: 6 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -584.207927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.207927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.291990 (E_RNA) where: Base-Base interactions energy: -420.504 where: short stacking energy: -161.664 Base-Backbone interact. energy: -0.002 local terms energy: -163.785331 where: bonds (distance) C4'-P energy: -20.616 bonds (distance) P-C4' energy: -32.479 flat angles C4'-P-C4' energy: -32.638 flat angles P-C4'-P energy: -28.002 tors. eta vs tors. theta energy: -50.050 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -587.483624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.483624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.805039 (E_RNA) where: Base-Base interactions energy: -427.559 where: short stacking energy: -167.583 Base-Backbone interact. energy: -0.001 local terms energy: -160.244791 where: bonds (distance) C4'-P energy: -28.255 bonds (distance) P-C4' energy: -28.935 flat angles C4'-P-C4' energy: -28.204 flat angles P-C4'-P energy: -24.632 tors. eta vs tors. theta energy: -50.219 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -581.942736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.942736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.337786 (E_RNA) where: Base-Base interactions energy: -427.896 where: short stacking energy: -166.467 Base-Backbone interact. energy: -0.003 local terms energy: -155.087813 where: bonds (distance) C4'-P energy: -30.024 bonds (distance) P-C4' energy: -22.359 flat angles C4'-P-C4' energy: -27.574 flat angles P-C4'-P energy: -23.284 tors. eta vs tors. theta energy: -51.847 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.649 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -573.239383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.239383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.273732 (E_RNA) where: Base-Base interactions energy: -426.054 where: short stacking energy: -159.574 Base-Backbone interact. energy: -0.280 local terms energy: -146.940679 where: bonds (distance) C4'-P energy: -16.768 bonds (distance) P-C4' energy: -25.665 flat angles C4'-P-C4' energy: -34.067 flat angles P-C4'-P energy: -23.059 tors. eta vs tors. theta energy: -47.383 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -565.423005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.423005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.542686 (E_RNA) where: Base-Base interactions energy: -408.424 where: short stacking energy: -156.208 Base-Backbone interact. energy: -0.042 local terms energy: -157.503331 where: bonds (distance) C4'-P energy: -25.311 bonds (distance) P-C4' energy: -22.588 flat angles C4'-P-C4' energy: -35.639 flat angles P-C4'-P energy: -25.360 tors. eta vs tors. theta energy: -48.606 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.426 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -557.830778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.830778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.314111 (E_RNA) where: Base-Base interactions energy: -406.835 where: short stacking energy: -157.983 Base-Backbone interact. energy: -0.000 local terms energy: -151.479002 where: bonds (distance) C4'-P energy: -28.997 bonds (distance) P-C4' energy: -20.899 flat angles C4'-P-C4' energy: -25.235 flat angles P-C4'-P energy: -26.634 tors. eta vs tors. theta energy: -49.714 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: 8, replica: 7 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -549.100873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.100873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.991679 (E_RNA) where: Base-Base interactions energy: -396.874 where: short stacking energy: -148.802 Base-Backbone interact. energy: -0.283 local terms energy: -152.834578 where: bonds (distance) C4'-P energy: -19.467 bonds (distance) P-C4' energy: -30.529 flat angles C4'-P-C4' energy: -35.903 flat angles P-C4'-P energy: -18.933 tors. eta vs tors. theta energy: -48.002 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -540.855803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.855803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.298603 (E_RNA) where: Base-Base interactions energy: -401.705 where: short stacking energy: -153.962 Base-Backbone interact. energy: -0.009 local terms energy: -139.584621 where: bonds (distance) C4'-P energy: -18.308 bonds (distance) P-C4' energy: -21.828 flat angles C4'-P-C4' energy: -28.157 flat angles P-C4'-P energy: -21.395 tors. eta vs tors. theta energy: -49.897 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: 10, replica: 3 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -449.124703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.124703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.759947 (E_RNA) where: Base-Base interactions energy: -342.538 where: short stacking energy: -133.619 Base-Backbone interact. energy: -0.011 local terms energy: -137.565875 where: bonds (distance) C4'-P energy: -26.141 bonds (distance) P-C4' energy: -18.336 flat angles C4'-P-C4' energy: -28.614 flat angles P-C4'-P energy: -21.142 tors. eta vs tors. theta energy: -43.333 Dist. restrs. and SS energy: 25.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.355 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -595.844410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.844410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.950200 (E_RNA) where: Base-Base interactions energy: -438.049 where: short stacking energy: -169.366 Base-Backbone interact. energy: -0.048 local terms energy: -157.854021 where: bonds (distance) C4'-P energy: -22.836 bonds (distance) P-C4' energy: -29.081 flat angles C4'-P-C4' energy: -30.982 flat angles P-C4'-P energy: -26.141 tors. eta vs tors. theta energy: -48.813 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -588.834230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.834230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.994956 (E_RNA) where: Base-Base interactions energy: -421.800 where: short stacking energy: -156.631 Base-Backbone interact. energy: -0.007 local terms energy: -167.187639 where: bonds (distance) C4'-P energy: -27.150 bonds (distance) P-C4' energy: -30.641 flat angles C4'-P-C4' energy: -34.095 flat angles P-C4'-P energy: -24.783 tors. eta vs tors. theta energy: -50.519 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -590.357216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.357216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.552203 (E_RNA) where: Base-Base interactions energy: -435.129 where: short stacking energy: -171.267 Base-Backbone interact. energy: -0.001 local terms energy: -155.422879 where: bonds (distance) C4'-P energy: -22.091 bonds (distance) P-C4' energy: -28.107 flat angles C4'-P-C4' energy: -30.981 flat angles P-C4'-P energy: -22.719 tors. eta vs tors. theta energy: -51.524 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -581.876224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.876224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.488241 (E_RNA) where: Base-Base interactions energy: -419.371 where: short stacking energy: -165.383 Base-Backbone interact. energy: -0.013 local terms energy: -164.890533 where: bonds (distance) C4'-P energy: -32.023 bonds (distance) P-C4' energy: -27.081 flat angles C4'-P-C4' energy: -29.831 flat angles P-C4'-P energy: -23.645 tors. eta vs tors. theta energy: -52.311 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.786 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -564.800334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.800334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.002481 (E_RNA) where: Base-Base interactions energy: -417.445 where: short stacking energy: -157.525 Base-Backbone interact. energy: -0.001 local terms energy: -147.557145 where: bonds (distance) C4'-P energy: -21.342 bonds (distance) P-C4' energy: -32.389 flat angles C4'-P-C4' energy: -25.206 flat angles P-C4'-P energy: -22.717 tors. eta vs tors. theta energy: -45.903 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: 9 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -567.169426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.169426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.361069 (E_RNA) where: Base-Base interactions energy: -422.573 where: short stacking energy: -164.539 Base-Backbone interact. energy: -0.002 local terms energy: -144.786202 where: bonds (distance) C4'-P energy: -18.547 bonds (distance) P-C4' energy: -18.676 flat angles C4'-P-C4' energy: -32.150 flat angles P-C4'-P energy: -23.676 tors. eta vs tors. theta energy: -51.737 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: 10 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -550.063901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.063901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.628860 (E_RNA) where: Base-Base interactions energy: -408.669 where: short stacking energy: -157.890 Base-Backbone interact. energy: -0.003 local terms energy: -141.957091 where: bonds (distance) C4'-P energy: -20.379 bonds (distance) P-C4' energy: -19.140 flat angles C4'-P-C4' energy: -32.351 flat angles P-C4'-P energy: -22.773 tors. eta vs tors. theta energy: -47.314 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -548.433454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.433454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.693913 (E_RNA) where: Base-Base interactions energy: -407.099 where: short stacking energy: -152.000 Base-Backbone interact. energy: -0.010 local terms energy: -142.033398 where: bonds (distance) C4'-P energy: -27.137 bonds (distance) P-C4' energy: -20.926 flat angles C4'-P-C4' energy: -28.178 flat angles P-C4'-P energy: -18.948 tors. eta vs tors. theta energy: -46.845 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.448 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -541.293387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.293387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.434011 (E_RNA) where: Base-Base interactions energy: -394.942 where: short stacking energy: -152.221 Base-Backbone interact. energy: 1.138 local terms energy: -150.629757 where: bonds (distance) C4'-P energy: -27.859 bonds (distance) P-C4' energy: -24.401 flat angles C4'-P-C4' energy: -31.065 flat angles P-C4'-P energy: -18.863 tors. eta vs tors. theta energy: -48.442 Dist. restrs. and SS energy: 3.141 (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: 3 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -471.960429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.960429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.859155 (E_RNA) where: Base-Base interactions energy: -356.646 where: short stacking energy: -147.154 Base-Backbone interact. energy: -0.004 local terms energy: -148.002495 where: bonds (distance) C4'-P energy: -29.760 bonds (distance) P-C4' energy: -17.321 flat angles C4'-P-C4' energy: -33.722 flat angles P-C4'-P energy: -20.714 tors. eta vs tors. theta energy: -46.486 Dist. restrs. and SS energy: 25.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.793 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -582.314981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.314981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.735255 (E_RNA) where: Base-Base interactions energy: -424.529 where: short stacking energy: -165.511 Base-Backbone interact. energy: -0.017 local terms energy: -158.189136 where: bonds (distance) C4'-P energy: -22.492 bonds (distance) P-C4' energy: -24.666 flat angles C4'-P-C4' energy: -32.577 flat angles P-C4'-P energy: -27.329 tors. eta vs tors. theta energy: -51.123 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: 2, replica: 2 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -589.752287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.752287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.028740 (E_RNA) where: Base-Base interactions energy: -433.402 where: short stacking energy: -168.510 Base-Backbone interact. energy: -0.006 local terms energy: -157.806857 where: bonds (distance) C4'-P energy: -28.396 bonds (distance) P-C4' energy: -21.620 flat angles C4'-P-C4' energy: -32.105 flat angles P-C4'-P energy: -26.814 tors. eta vs tors. theta energy: -48.871 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.186 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -584.971727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.971727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.474990 (E_RNA) where: Base-Base interactions energy: -427.997 where: short stacking energy: -168.078 Base-Backbone interact. energy: -0.001 local terms energy: -157.476635 where: bonds (distance) C4'-P energy: -31.757 bonds (distance) P-C4' energy: -26.907 flat angles C4'-P-C4' energy: -26.538 flat angles P-C4'-P energy: -20.505 tors. eta vs tors. theta energy: -51.769 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -580.219551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.219551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.426210 (E_RNA) where: Base-Base interactions energy: -429.423 where: short stacking energy: -167.351 Base-Backbone interact. energy: -0.002 local terms energy: -151.471331 where: bonds (distance) C4'-P energy: -23.341 bonds (distance) P-C4' energy: -20.546 flat angles C4'-P-C4' energy: -33.834 flat angles P-C4'-P energy: -22.368 tors. eta vs tors. theta energy: -51.383 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.471 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -575.450895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.450895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.558353 (E_RNA) where: Base-Base interactions energy: -421.986 where: short stacking energy: -163.217 Base-Backbone interact. energy: -0.000 local terms energy: -153.571426 where: bonds (distance) C4'-P energy: -27.234 bonds (distance) P-C4' energy: -25.436 flat angles C4'-P-C4' energy: -27.822 flat angles P-C4'-P energy: -23.581 tors. eta vs tors. theta energy: -49.499 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: 6, replica: 8 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -548.613499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.613499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.866005 (E_RNA) where: Base-Base interactions energy: -401.671 where: short stacking energy: -150.189 Base-Backbone interact. energy: -0.001 local terms energy: -147.630621 where: bonds (distance) C4'-P energy: -26.847 bonds (distance) P-C4' energy: -22.265 flat angles C4'-P-C4' energy: -28.514 flat angles P-C4'-P energy: -23.711 tors. eta vs tors. theta energy: -46.294 Dist. restrs. and SS energy: 0.253 (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: 384 Temperature: 1.200000 Total energy: -563.479403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.479403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.015460 (E_RNA) where: Base-Base interactions energy: -414.157 where: short stacking energy: -156.067 Base-Backbone interact. energy: -0.262 local terms energy: -149.629865 where: bonds (distance) C4'-P energy: -21.347 bonds (distance) P-C4' energy: -19.586 flat angles C4'-P-C4' energy: -34.503 flat angles P-C4'-P energy: -22.911 tors. eta vs tors. theta energy: -51.283 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -542.399032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.399032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.093923 (E_RNA) where: Base-Base interactions energy: -403.673 where: short stacking energy: -149.432 Base-Backbone interact. energy: -0.047 local terms energy: -139.374129 where: bonds (distance) C4'-P energy: -17.570 bonds (distance) P-C4' energy: -21.585 flat angles C4'-P-C4' energy: -31.679 flat angles P-C4'-P energy: -22.140 tors. eta vs tors. theta energy: -46.400 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: 7 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -537.861802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.861802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.160226 (E_RNA) where: Base-Base interactions energy: -400.654 where: short stacking energy: -153.340 Base-Backbone interact. energy: -0.003 local terms energy: -137.503344 where: bonds (distance) C4'-P energy: -25.675 bonds (distance) P-C4' energy: -17.482 flat angles C4'-P-C4' energy: -23.516 flat angles P-C4'-P energy: -23.090 tors. eta vs tors. theta energy: -47.741 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: 10, replica: 3 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -471.003435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.003435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.999588 (E_RNA) where: Base-Base interactions energy: -369.240 where: short stacking energy: -146.557 Base-Backbone interact. energy: -0.003 local terms energy: -127.757126 where: bonds (distance) C4'-P energy: -20.107 bonds (distance) P-C4' energy: -25.500 flat angles C4'-P-C4' energy: -17.131 flat angles P-C4'-P energy: -18.985 tors. eta vs tors. theta energy: -46.033 Dist. restrs. and SS energy: 25.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -593.946230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.946230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.085536 (E_RNA) where: Base-Base interactions energy: -430.387 where: short stacking energy: -169.358 Base-Backbone interact. energy: -0.001 local terms energy: -163.697778 where: bonds (distance) C4'-P energy: -31.529 bonds (distance) P-C4' energy: -26.237 flat angles C4'-P-C4' energy: -32.449 flat angles P-C4'-P energy: -23.389 tors. eta vs tors. theta energy: -50.093 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -595.999122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.999122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.166536 (E_RNA) where: Base-Base interactions energy: -436.733 where: short stacking energy: -166.822 Base-Backbone interact. energy: -0.001 local terms energy: -159.432444 where: bonds (distance) C4'-P energy: -26.917 bonds (distance) P-C4' energy: -29.567 flat angles C4'-P-C4' energy: -31.478 flat angles P-C4'-P energy: -21.359 tors. eta vs tors. theta energy: -50.111 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -575.953868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.953868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.067282 (E_RNA) where: Base-Base interactions energy: -415.922 where: short stacking energy: -156.852 Base-Backbone interact. energy: -0.002 local terms energy: -160.142797 where: bonds (distance) C4'-P energy: -27.022 bonds (distance) P-C4' energy: -29.870 flat angles C4'-P-C4' energy: -32.223 flat angles P-C4'-P energy: -20.319 tors. eta vs tors. theta energy: -50.709 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -577.660199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.660199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.952746 (E_RNA) where: Base-Base interactions energy: -422.745 where: short stacking energy: -159.479 Base-Backbone interact. energy: 0.195 local terms energy: -155.402583 where: bonds (distance) C4'-P energy: -28.992 bonds (distance) P-C4' energy: -25.428 flat angles C4'-P-C4' energy: -29.995 flat angles P-C4'-P energy: -24.490 tors. eta vs tors. theta energy: -46.496 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: 9 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -569.294168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.294168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.766229 (E_RNA) where: Base-Base interactions energy: -413.433 where: short stacking energy: -159.051 Base-Backbone interact. energy: -0.011 local terms energy: -156.321728 where: bonds (distance) C4'-P energy: -27.240 bonds (distance) P-C4' energy: -30.875 flat angles C4'-P-C4' energy: -29.795 flat angles P-C4'-P energy: -20.002 tors. eta vs tors. theta energy: -48.409 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: 6, replica: 4 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -570.752933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.752933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.877383 (E_RNA) where: Base-Base interactions energy: -416.607 where: short stacking energy: -156.397 Base-Backbone interact. energy: -0.002 local terms energy: -154.268996 where: bonds (distance) C4'-P energy: -25.350 bonds (distance) P-C4' energy: -28.896 flat angles C4'-P-C4' energy: -27.214 flat angles P-C4'-P energy: -21.944 tors. eta vs tors. theta energy: -50.865 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -544.404263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.404263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.617521 (E_RNA) where: Base-Base interactions energy: -403.132 where: short stacking energy: -153.520 Base-Backbone interact. energy: -0.028 local terms energy: -141.456886 where: bonds (distance) C4'-P energy: -29.609 bonds (distance) P-C4' energy: -9.631 flat angles C4'-P-C4' energy: -31.067 flat angles P-C4'-P energy: -21.052 tors. eta vs tors. theta energy: -50.098 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -565.552130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.552130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.181590 (E_RNA) where: Base-Base interactions energy: -410.052 where: short stacking energy: -162.143 Base-Backbone interact. energy: -0.073 local terms energy: -156.056896 where: bonds (distance) C4'-P energy: -28.280 bonds (distance) P-C4' energy: -28.415 flat angles C4'-P-C4' energy: -29.132 flat angles P-C4'-P energy: -20.796 tors. eta vs tors. theta energy: -49.434 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -535.746208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.746208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.286482 (E_RNA) where: Base-Base interactions energy: -393.304 where: short stacking energy: -146.983 Base-Backbone interact. energy: -0.002 local terms energy: -142.981161 where: bonds (distance) C4'-P energy: -26.918 bonds (distance) P-C4' energy: -20.799 flat angles C4'-P-C4' energy: -27.441 flat angles P-C4'-P energy: -18.487 tors. eta vs tors. theta energy: -49.337 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -481.192090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.192090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.054849 (E_RNA) where: Base-Base interactions energy: -376.425 where: short stacking energy: -144.813 Base-Backbone interact. energy: -0.006 local terms energy: -131.124306 where: bonds (distance) C4'-P energy: -22.435 bonds (distance) P-C4' energy: -20.724 flat angles C4'-P-C4' energy: -22.951 flat angles P-C4'-P energy: -17.815 tors. eta vs tors. theta energy: -47.200 Dist. restrs. and SS energy: 25.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.500 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -597.615410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.615410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.771462 (E_RNA) where: Base-Base interactions energy: -434.316 where: short stacking energy: -167.676 Base-Backbone interact. energy: -0.002 local terms energy: -163.453129 where: bonds (distance) C4'-P energy: -31.038 bonds (distance) P-C4' energy: -30.255 flat angles C4'-P-C4' energy: -31.080 flat angles P-C4'-P energy: -21.406 tors. eta vs tors. theta energy: -49.674 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -591.086505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.086505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.296116 (E_RNA) where: Base-Base interactions energy: -425.895 where: short stacking energy: -162.746 Base-Backbone interact. energy: -0.123 local terms energy: -165.277877 where: bonds (distance) C4'-P energy: -30.261 bonds (distance) P-C4' energy: -26.480 flat angles C4'-P-C4' energy: -33.660 flat angles P-C4'-P energy: -23.867 tors. eta vs tors. theta energy: -51.010 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -590.778603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.778603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.065313 (E_RNA) where: Base-Base interactions energy: -427.129 where: short stacking energy: -165.362 Base-Backbone interact. energy: -0.033 local terms energy: -163.903379 where: bonds (distance) C4'-P energy: -26.718 bonds (distance) P-C4' energy: -29.198 flat angles C4'-P-C4' energy: -33.308 flat angles P-C4'-P energy: -22.334 tors. eta vs tors. theta energy: -52.345 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -574.955659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.955659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.393389 (E_RNA) where: Base-Base interactions energy: -409.967 where: short stacking energy: -158.097 Base-Backbone interact. energy: 0.914 local terms energy: -166.340400 where: bonds (distance) C4'-P energy: -28.179 bonds (distance) P-C4' energy: -32.169 flat angles C4'-P-C4' energy: -30.936 flat angles P-C4'-P energy: -24.649 tors. eta vs tors. theta energy: -50.408 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: 5, replica: 4 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -575.992725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.992725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.263569 (E_RNA) where: Base-Base interactions energy: -415.267 where: short stacking energy: -155.265 Base-Backbone interact. energy: -0.006 local terms energy: -161.236586 where: bonds (distance) C4'-P energy: -29.061 bonds (distance) P-C4' energy: -29.198 flat angles C4'-P-C4' energy: -28.198 flat angles P-C4'-P energy: -24.787 tors. eta vs tors. theta energy: -49.992 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -562.513703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.513703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.035450 (E_RNA) where: Base-Base interactions energy: -408.909 where: short stacking energy: -161.432 Base-Backbone interact. energy: -0.003 local terms energy: -154.123568 where: bonds (distance) C4'-P energy: -25.763 bonds (distance) P-C4' energy: -25.436 flat angles C4'-P-C4' energy: -30.774 flat angles P-C4'-P energy: -22.216 tors. eta vs tors. theta energy: -49.934 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -547.187096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.187096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.868445 (E_RNA) where: Base-Base interactions energy: -393.998 where: short stacking energy: -152.352 Base-Backbone interact. energy: -0.000 local terms energy: -153.870649 where: bonds (distance) C4'-P energy: -24.064 bonds (distance) P-C4' energy: -29.286 flat angles C4'-P-C4' energy: -29.717 flat angles P-C4'-P energy: -23.229 tors. eta vs tors. theta energy: -47.575 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: 8, replica: 8 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -546.952079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.952079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.234887 (E_RNA) where: Base-Base interactions energy: -400.383 where: short stacking energy: -151.677 Base-Backbone interact. energy: -0.012 local terms energy: -146.840060 where: bonds (distance) C4'-P energy: -24.940 bonds (distance) P-C4' energy: -27.507 flat angles C4'-P-C4' energy: -22.430 flat angles P-C4'-P energy: -23.859 tors. eta vs tors. theta energy: -48.104 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: 9, replica: 10 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -529.181763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.181763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.550046 (E_RNA) where: Base-Base interactions energy: -398.912 where: short stacking energy: -151.820 Base-Backbone interact. energy: -0.044 local terms energy: -130.594161 where: bonds (distance) C4'-P energy: -8.888 bonds (distance) P-C4' energy: -26.306 flat angles C4'-P-C4' energy: -26.300 flat angles P-C4'-P energy: -24.589 tors. eta vs tors. theta energy: -44.510 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -475.658233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.658233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.858685 (E_RNA) where: Base-Base interactions energy: -367.107 where: short stacking energy: -138.409 Base-Backbone interact. energy: -0.001 local terms energy: -131.750160 where: bonds (distance) C4'-P energy: -17.632 bonds (distance) P-C4' energy: -21.281 flat angles C4'-P-C4' energy: -30.443 flat angles P-C4'-P energy: -15.827 tors. eta vs tors. theta energy: -46.568 Dist. restrs. and SS energy: 23.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -591.490734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.490734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.817178 (E_RNA) where: Base-Base interactions energy: -428.561 where: short stacking energy: -166.013 Base-Backbone interact. energy: -0.002 local terms energy: -163.255007 where: bonds (distance) C4'-P energy: -29.864 bonds (distance) P-C4' energy: -25.188 flat angles C4'-P-C4' energy: -31.175 flat angles P-C4'-P energy: -26.783 tors. eta vs tors. theta energy: -50.245 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -597.254103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.254103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.454825 (E_RNA) where: Base-Base interactions energy: -439.293 where: short stacking energy: -166.021 Base-Backbone interact. energy: -0.003 local terms energy: -158.158537 where: bonds (distance) C4'-P energy: -24.337 bonds (distance) P-C4' energy: -19.660 flat angles C4'-P-C4' energy: -34.179 flat angles P-C4'-P energy: -26.815 tors. eta vs tors. theta energy: -53.167 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: 1 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -585.938990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.938990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.252774 (E_RNA) where: Base-Base interactions energy: -427.231 where: short stacking energy: -166.411 Base-Backbone interact. energy: -0.240 local terms energy: -158.781736 where: bonds (distance) C4'-P energy: -22.632 bonds (distance) P-C4' energy: -26.928 flat angles C4'-P-C4' energy: -31.738 flat angles P-C4'-P energy: -25.274 tors. eta vs tors. theta energy: -52.210 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: 5 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -581.586241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.586241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.705704 (E_RNA) where: Base-Base interactions energy: -419.427 where: short stacking energy: -154.495 Base-Backbone interact. energy: -0.002 local terms energy: -162.277046 where: bonds (distance) C4'-P energy: -25.764 bonds (distance) P-C4' energy: -29.740 flat angles C4'-P-C4' energy: -33.777 flat angles P-C4'-P energy: -21.987 tors. eta vs tors. theta energy: -51.009 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -563.542111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.542111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.641988 (E_RNA) where: Base-Base interactions energy: -414.389 where: short stacking energy: -158.458 Base-Backbone interact. energy: -0.005 local terms energy: -149.707722 where: bonds (distance) C4'-P energy: -24.026 bonds (distance) P-C4' energy: -20.460 flat angles C4'-P-C4' energy: -32.665 flat angles P-C4'-P energy: -21.939 tors. eta vs tors. theta energy: -50.618 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.459 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -563.445837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.445837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.599630 (E_RNA) where: Base-Base interactions energy: -419.272 where: short stacking energy: -157.326 Base-Backbone interact. energy: -0.001 local terms energy: -144.325990 where: bonds (distance) C4'-P energy: -22.015 bonds (distance) P-C4' energy: -24.330 flat angles C4'-P-C4' energy: -28.112 flat angles P-C4'-P energy: -20.641 tors. eta vs tors. theta energy: -49.227 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: 7 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -553.181293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.181293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.220799 (E_RNA) where: Base-Base interactions energy: -405.531 where: short stacking energy: -157.913 Base-Backbone interact. energy: -0.008 local terms energy: -148.681239 where: bonds (distance) C4'-P energy: -23.249 bonds (distance) P-C4' energy: -31.727 flat angles C4'-P-C4' energy: -32.411 flat angles P-C4'-P energy: -11.317 tors. eta vs tors. theta energy: -49.977 Dist. restrs. and SS energy: 1.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -538.164537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.164537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.992317 (E_RNA) where: Base-Base interactions energy: -390.017 where: short stacking energy: -149.493 Base-Backbone interact. energy: -0.001 local terms energy: -148.974711 where: bonds (distance) C4'-P energy: -24.284 bonds (distance) P-C4' energy: -29.871 flat angles C4'-P-C4' energy: -25.823 flat angles P-C4'-P energy: -21.465 tors. eta vs tors. theta energy: -47.531 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: 8 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -540.218149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.218149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.252802 (E_RNA) where: Base-Base interactions energy: -395.630 where: short stacking energy: -149.712 Base-Backbone interact. energy: 1.690 local terms energy: -146.312073 where: bonds (distance) C4'-P energy: -26.566 bonds (distance) P-C4' energy: -22.718 flat angles C4'-P-C4' energy: -33.223 flat angles P-C4'-P energy: -13.046 tors. eta vs tors. theta energy: -50.759 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: 10, replica: 3 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -463.921270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.921270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.428700 (E_RNA) where: Base-Base interactions energy: -352.676 where: short stacking energy: -142.703 Base-Backbone interact. energy: -0.035 local terms energy: -134.670176 where: bonds (distance) C4'-P energy: -18.807 bonds (distance) P-C4' energy: -19.721 flat angles C4'-P-C4' energy: -31.026 flat angles P-C4'-P energy: -19.710 tors. eta vs tors. theta energy: -45.407 Dist. restrs. and SS energy: 22.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.953 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -601.313840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.313840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.695487 (E_RNA) where: Base-Base interactions energy: -431.410 where: short stacking energy: -163.270 Base-Backbone interact. energy: -0.000 local terms energy: -170.285767 where: bonds (distance) C4'-P energy: -27.271 bonds (distance) P-C4' energy: -30.133 flat angles C4'-P-C4' energy: -34.024 flat angles P-C4'-P energy: -27.857 tors. eta vs tors. theta energy: -51.001 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: 2, replica: 6 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -585.582750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.582750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.676819 (E_RNA) where: Base-Base interactions energy: -425.862 where: short stacking energy: -163.861 Base-Backbone interact. energy: -0.048 local terms energy: -159.766508 where: bonds (distance) C4'-P energy: -28.781 bonds (distance) P-C4' energy: -26.078 flat angles C4'-P-C4' energy: -29.331 flat angles P-C4'-P energy: -28.841 tors. eta vs tors. theta energy: -46.736 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: 5 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -579.123205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.123205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.483348 (E_RNA) where: Base-Base interactions energy: -418.645 where: short stacking energy: -158.466 Base-Backbone interact. energy: 0.676 local terms energy: -161.514467 where: bonds (distance) C4'-P energy: -22.380 bonds (distance) P-C4' energy: -28.565 flat angles C4'-P-C4' energy: -33.255 flat angles P-C4'-P energy: -25.877 tors. eta vs tors. theta energy: -51.437 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -582.101370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.101370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.314279 (E_RNA) where: Base-Base interactions energy: -424.493 where: short stacking energy: -161.751 Base-Backbone interact. energy: -0.010 local terms energy: -157.811619 where: bonds (distance) C4'-P energy: -26.106 bonds (distance) P-C4' energy: -26.697 flat angles C4'-P-C4' energy: -30.755 flat angles P-C4'-P energy: -24.311 tors. eta vs tors. theta energy: -49.941 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: 9 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -572.124170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.124170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.295856 (E_RNA) where: Base-Base interactions energy: -419.911 where: short stacking energy: -159.453 Base-Backbone interact. energy: -0.003 local terms energy: -152.381630 where: bonds (distance) C4'-P energy: -22.862 bonds (distance) P-C4' energy: -24.276 flat angles C4'-P-C4' energy: -31.823 flat angles P-C4'-P energy: -25.321 tors. eta vs tors. theta energy: -48.101 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: 4 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -555.560363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.560363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.299389 (E_RNA) where: Base-Base interactions energy: -404.346 where: short stacking energy: -160.091 Base-Backbone interact. energy: -0.001 local terms energy: -152.872943 where: bonds (distance) C4'-P energy: -27.293 bonds (distance) P-C4' energy: -23.174 flat angles C4'-P-C4' energy: -31.768 flat angles P-C4'-P energy: -22.411 tors. eta vs tors. theta energy: -48.227 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.921 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -544.680639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.680639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.027347 (E_RNA) where: Base-Base interactions energy: -405.296 where: short stacking energy: -152.919 Base-Backbone interact. energy: -0.030 local terms energy: -139.701344 where: bonds (distance) C4'-P energy: -19.434 bonds (distance) P-C4' energy: -28.104 flat angles C4'-P-C4' energy: -27.213 flat angles P-C4'-P energy: -18.030 tors. eta vs tors. theta energy: -46.920 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: 7 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -538.810458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.810458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.058672 (E_RNA) where: Base-Base interactions energy: -398.628 where: short stacking energy: -152.789 Base-Backbone interact. energy: -0.001 local terms energy: -140.429664 where: bonds (distance) C4'-P energy: -24.890 bonds (distance) P-C4' energy: -17.568 flat angles C4'-P-C4' energy: -27.228 flat angles P-C4'-P energy: -22.737 tors. eta vs tors. theta energy: -48.007 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: 8 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -522.236361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.236361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.404444 (E_RNA) where: Base-Base interactions energy: -381.244 where: short stacking energy: -137.162 Base-Backbone interact. energy: -0.032 local terms energy: -141.128576 where: bonds (distance) C4'-P energy: -18.541 bonds (distance) P-C4' energy: -27.946 flat angles C4'-P-C4' energy: -28.969 flat angles P-C4'-P energy: -18.292 tors. eta vs tors. theta energy: -47.381 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: 10, replica: 3 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -440.872905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.872905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.915303 (E_RNA) where: Base-Base interactions energy: -330.901 where: short stacking energy: -127.224 Base-Backbone interact. energy: -0.185 local terms energy: -134.849416 where: bonds (distance) C4'-P energy: -23.797 bonds (distance) P-C4' energy: -22.160 flat angles C4'-P-C4' energy: -27.519 flat angles P-C4'-P energy: -20.506 tors. eta vs tors. theta energy: -40.868 Dist. restrs. and SS energy: 25.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -591.302937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.302937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.030440 (E_RNA) where: Base-Base interactions energy: -430.242 where: short stacking energy: -169.396 Base-Backbone interact. energy: -0.002 local terms energy: -161.787300 where: bonds (distance) C4'-P energy: -25.514 bonds (distance) P-C4' energy: -31.367 flat angles C4'-P-C4' energy: -32.302 flat angles P-C4'-P energy: -21.234 tors. eta vs tors. theta energy: -51.371 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -580.879557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.879557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.533061 (E_RNA) where: Base-Base interactions energy: -418.127 where: short stacking energy: -158.043 Base-Backbone interact. energy: -0.000 local terms energy: -163.583356 where: bonds (distance) C4'-P energy: -29.333 bonds (distance) P-C4' energy: -27.012 flat angles C4'-P-C4' energy: -33.084 flat angles P-C4'-P energy: -24.534 tors. eta vs tors. theta energy: -49.620 Dist. restrs. and SS energy: 0.654 (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: 6 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -590.622260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.622260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.827358 (E_RNA) where: Base-Base interactions energy: -421.154 where: short stacking energy: -161.384 Base-Backbone interact. energy: -0.002 local terms energy: -169.670810 where: bonds (distance) C4'-P energy: -29.868 bonds (distance) P-C4' energy: -27.416 flat angles C4'-P-C4' energy: -33.420 flat angles P-C4'-P energy: -27.813 tors. eta vs tors. theta energy: -51.153 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: 389 Temperature: 1.050000 Total energy: -568.864465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.864465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.986025 (E_RNA) where: Base-Base interactions energy: -423.963 where: short stacking energy: -164.799 Base-Backbone interact. energy: -0.001 local terms energy: -145.021964 where: bonds (distance) C4'-P energy: -21.240 bonds (distance) P-C4' energy: -23.845 flat angles C4'-P-C4' energy: -28.429 flat angles P-C4'-P energy: -21.646 tors. eta vs tors. theta energy: -49.862 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: 389 Temperature: 1.100000 Total energy: -575.254093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.254093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.439557 (E_RNA) where: Base-Base interactions energy: -424.693 where: short stacking energy: -163.560 Base-Backbone interact. energy: -0.001 local terms energy: -150.745663 where: bonds (distance) C4'-P energy: -24.588 bonds (distance) P-C4' energy: -22.126 flat angles C4'-P-C4' energy: -33.260 flat angles P-C4'-P energy: -21.757 tors. eta vs tors. theta energy: -49.014 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -563.001708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.001708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.108809 (E_RNA) where: Base-Base interactions energy: -416.517 where: short stacking energy: -155.243 Base-Backbone interact. energy: -0.000 local terms energy: -146.590975 where: bonds (distance) C4'-P energy: -24.208 bonds (distance) P-C4' energy: -20.917 flat angles C4'-P-C4' energy: -31.239 flat angles P-C4'-P energy: -21.276 tors. eta vs tors. theta energy: -48.952 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: 7, replica: 10 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -544.845071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.845071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.974542 (E_RNA) where: Base-Base interactions energy: -403.244 where: short stacking energy: -155.720 Base-Backbone interact. energy: -0.027 local terms energy: -141.703666 where: bonds (distance) C4'-P energy: -25.137 bonds (distance) P-C4' energy: -20.360 flat angles C4'-P-C4' energy: -27.134 flat angles P-C4'-P energy: -21.159 tors. eta vs tors. theta energy: -47.913 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: 8 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -540.556511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.556511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.046987 (E_RNA) where: Base-Base interactions energy: -393.584 where: short stacking energy: -145.515 Base-Backbone interact. energy: -0.014 local terms energy: -147.448624 where: bonds (distance) C4'-P energy: -25.235 bonds (distance) P-C4' energy: -26.711 flat angles C4'-P-C4' energy: -27.108 flat angles P-C4'-P energy: -22.323 tors. eta vs tors. theta energy: -46.072 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -534.854979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.854979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.285482 (E_RNA) where: Base-Base interactions energy: -393.533 where: short stacking energy: -145.658 Base-Backbone interact. energy: -0.004 local terms energy: -141.748343 where: bonds (distance) C4'-P energy: -23.317 bonds (distance) P-C4' energy: -26.358 flat angles C4'-P-C4' energy: -29.622 flat angles P-C4'-P energy: -16.092 tors. eta vs tors. theta energy: -46.360 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -450.458430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.458430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.388006 (E_RNA) where: Base-Base interactions energy: -349.117 where: short stacking energy: -135.999 Base-Backbone interact. energy: -0.025 local terms energy: -126.246529 where: bonds (distance) C4'-P energy: -18.948 bonds (distance) P-C4' energy: -23.257 flat angles C4'-P-C4' energy: -20.808 flat angles P-C4'-P energy: -20.596 tors. eta vs tors. theta energy: -42.637 Dist. restrs. and SS energy: 24.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -599.571912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.571912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.704443 (E_RNA) where: Base-Base interactions energy: -435.817 where: short stacking energy: -168.822 Base-Backbone interact. energy: -0.002 local terms energy: -163.886404 where: bonds (distance) C4'-P energy: -27.826 bonds (distance) P-C4' energy: -30.772 flat angles C4'-P-C4' energy: -30.062 flat angles P-C4'-P energy: -24.038 tors. eta vs tors. theta energy: -51.188 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: 390 Temperature: 0.950000 Total energy: -586.495888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.495888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.013558 (E_RNA) where: Base-Base interactions energy: -425.577 where: short stacking energy: -163.978 Base-Backbone interact. energy: -0.001 local terms energy: -162.510461 where: bonds (distance) C4'-P energy: -24.429 bonds (distance) P-C4' energy: -33.475 flat angles C4'-P-C4' energy: -32.173 flat angles P-C4'-P energy: -21.483 tors. eta vs tors. theta energy: -50.951 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.075 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -582.744166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.744166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.383986 (E_RNA) where: Base-Base interactions energy: -421.937 where: short stacking energy: -166.374 Base-Backbone interact. energy: -0.000 local terms energy: -161.450486 where: bonds (distance) C4'-P energy: -26.981 bonds (distance) P-C4' energy: -25.853 flat angles C4'-P-C4' energy: -30.935 flat angles P-C4'-P energy: -25.370 tors. eta vs tors. theta energy: -52.310 Dist. restrs. and SS energy: 0.640 (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: 9 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -566.572871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.572871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.777762 (E_RNA) where: Base-Base interactions energy: -411.472 where: short stacking energy: -155.054 Base-Backbone interact. energy: -0.286 local terms energy: -155.020656 where: bonds (distance) C4'-P energy: -24.603 bonds (distance) P-C4' energy: -23.288 flat angles C4'-P-C4' energy: -30.060 flat angles P-C4'-P energy: -25.471 tors. eta vs tors. theta energy: -51.599 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -569.952128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.952128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.527134 (E_RNA) where: Base-Base interactions energy: -420.305 where: short stacking energy: -162.202 Base-Backbone interact. energy: -0.003 local terms energy: -150.219059 where: bonds (distance) C4'-P energy: -23.669 bonds (distance) P-C4' energy: -25.254 flat angles C4'-P-C4' energy: -34.727 flat angles P-C4'-P energy: -16.777 tors. eta vs tors. theta energy: -49.792 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: 6, replica: 4 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -561.842111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.842111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.136009 (E_RNA) where: Base-Base interactions energy: -406.910 where: short stacking energy: -152.818 Base-Backbone interact. energy: -0.006 local terms energy: -155.219786 where: bonds (distance) C4'-P energy: -24.766 bonds (distance) P-C4' energy: -29.560 flat angles C4'-P-C4' energy: -31.423 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -48.232 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: 8 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -567.292166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.292166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.511288 (E_RNA) where: Base-Base interactions energy: -413.176 where: short stacking energy: -158.501 Base-Backbone interact. energy: -0.001 local terms energy: -154.334276 where: bonds (distance) C4'-P energy: -24.606 bonds (distance) P-C4' energy: -26.138 flat angles C4'-P-C4' energy: -30.025 flat angles P-C4'-P energy: -21.564 tors. eta vs tors. theta energy: -52.002 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: 390 Temperature: 1.250000 Total energy: -538.883376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.883376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.995677 (E_RNA) where: Base-Base interactions energy: -393.199 where: short stacking energy: -146.981 Base-Backbone interact. energy: -0.001 local terms energy: -145.795780 where: bonds (distance) C4'-P energy: -29.866 bonds (distance) P-C4' energy: -21.798 flat angles C4'-P-C4' energy: -25.466 flat angles P-C4'-P energy: -22.717 tors. eta vs tors. theta energy: -45.949 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: 7 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -529.367795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.367795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.722593 (E_RNA) where: Base-Base interactions energy: -388.916 where: short stacking energy: -151.738 Base-Backbone interact. energy: -0.612 local terms energy: -140.194657 where: bonds (distance) C4'-P energy: -22.987 bonds (distance) P-C4' energy: -18.098 flat angles C4'-P-C4' energy: -29.699 flat angles P-C4'-P energy: -25.298 tors. eta vs tors. theta energy: -44.112 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: 10, replica: 3 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -450.504650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.504650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.262775 (E_RNA) where: Base-Base interactions energy: -345.589 where: short stacking energy: -132.500 Base-Backbone interact. energy: -0.147 local terms energy: -132.637257 where: bonds (distance) C4'-P energy: -19.032 bonds (distance) P-C4' energy: -28.948 flat angles C4'-P-C4' energy: -25.111 flat angles P-C4'-P energy: -18.778 tors. eta vs tors. theta energy: -40.769 Dist. restrs. and SS energy: 23.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.110 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -601.849861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.849861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.955438 (E_RNA) where: Base-Base interactions energy: -438.167 where: short stacking energy: -171.375 Base-Backbone interact. energy: -0.001 local terms energy: -163.787659 where: bonds (distance) C4'-P energy: -32.552 bonds (distance) P-C4' energy: -26.130 flat angles C4'-P-C4' energy: -34.770 flat angles P-C4'-P energy: -20.097 tors. eta vs tors. theta energy: -50.238 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: 6 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -593.016345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.016345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.265377 (E_RNA) where: Base-Base interactions energy: -428.495 where: short stacking energy: -163.787 Base-Backbone interact. energy: -0.002 local terms energy: -164.768632 where: bonds (distance) C4'-P energy: -28.223 bonds (distance) P-C4' energy: -29.064 flat angles C4'-P-C4' energy: -32.885 flat angles P-C4'-P energy: -22.593 tors. eta vs tors. theta energy: -52.004 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: 391 Temperature: 1.000000 Total energy: -579.691426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.691426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.983866 (E_RNA) where: Base-Base interactions energy: -417.606 where: short stacking energy: -160.581 Base-Backbone interact. energy: -0.004 local terms energy: -162.402029 where: bonds (distance) C4'-P energy: -31.504 bonds (distance) P-C4' energy: -28.162 flat angles C4'-P-C4' energy: -32.414 flat angles P-C4'-P energy: -20.775 tors. eta vs tors. theta energy: -49.546 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -578.081883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.081883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.457452 (E_RNA) where: Base-Base interactions energy: -423.478 where: short stacking energy: -161.728 Base-Backbone interact. energy: -0.001 local terms energy: -154.978311 where: bonds (distance) C4'-P energy: -20.600 bonds (distance) P-C4' energy: -29.807 flat angles C4'-P-C4' energy: -31.349 flat angles P-C4'-P energy: -25.210 tors. eta vs tors. theta energy: -48.013 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: 9 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -572.620548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.620548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.145105 (E_RNA) where: Base-Base interactions energy: -423.690 where: short stacking energy: -164.453 Base-Backbone interact. energy: -0.005 local terms energy: -149.449621 where: bonds (distance) C4'-P energy: -23.110 bonds (distance) P-C4' energy: -28.427 flat angles C4'-P-C4' energy: -25.080 flat angles P-C4'-P energy: -24.940 tors. eta vs tors. theta energy: -47.893 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -574.010482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.010482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.358339 (E_RNA) where: Base-Base interactions energy: -418.299 where: short stacking energy: -162.624 Base-Backbone interact. energy: -0.002 local terms energy: -156.248133 where: bonds (distance) C4'-P energy: -27.353 bonds (distance) P-C4' energy: -23.125 flat angles C4'-P-C4' energy: -31.927 flat angles P-C4'-P energy: -24.740 tors. eta vs tors. theta energy: -49.104 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -554.884867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.884867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.119814 (E_RNA) where: Base-Base interactions energy: -418.545 where: short stacking energy: -156.584 Base-Backbone interact. energy: -0.042 local terms energy: -137.510517 where: bonds (distance) C4'-P energy: -16.802 bonds (distance) P-C4' energy: -24.083 flat angles C4'-P-C4' energy: -26.610 flat angles P-C4'-P energy: -20.079 tors. eta vs tors. theta energy: -49.937 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.977 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -555.427853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.427853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.896264 (E_RNA) where: Base-Base interactions energy: -407.837 where: short stacking energy: -155.778 Base-Backbone interact. energy: -0.004 local terms energy: -148.054944 where: bonds (distance) C4'-P energy: -26.497 bonds (distance) P-C4' energy: -27.024 flat angles C4'-P-C4' energy: -26.979 flat angles P-C4'-P energy: -19.088 tors. eta vs tors. theta energy: -48.468 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -545.880855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.880855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.120856 (E_RNA) where: Base-Base interactions energy: -403.004 where: short stacking energy: -153.240 Base-Backbone interact. energy: -0.001 local terms energy: -143.116371 where: bonds (distance) C4'-P energy: -22.157 bonds (distance) P-C4' energy: -23.588 flat angles C4'-P-C4' energy: -30.245 flat angles P-C4'-P energy: -19.197 tors. eta vs tors. theta energy: -47.929 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: 391 Temperature: 1.350000 Total energy: -444.680274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.680274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.734128 (E_RNA) where: Base-Base interactions energy: -340.725 where: short stacking energy: -124.953 Base-Backbone interact. energy: -0.055 local terms energy: -129.775741 where: bonds (distance) C4'-P energy: -27.711 bonds (distance) P-C4' energy: -20.636 flat angles C4'-P-C4' energy: -26.737 flat angles P-C4'-P energy: -12.214 tors. eta vs tors. theta energy: -42.478 Dist. restrs. and SS energy: 23.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.821 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -596.505250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.505250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.658889 (E_RNA) where: Base-Base interactions energy: -433.527 where: short stacking energy: -165.181 Base-Backbone interact. energy: -0.042 local terms energy: -164.013721 where: bonds (distance) C4'-P energy: -28.053 bonds (distance) P-C4' energy: -31.672 flat angles C4'-P-C4' energy: -29.482 flat angles P-C4'-P energy: -26.382 tors. eta vs tors. theta energy: -48.425 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.924 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -592.234805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.234805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.617928 (E_RNA) where: Base-Base interactions energy: -422.775 where: short stacking energy: -164.358 Base-Backbone interact. energy: -0.001 local terms energy: -169.842077 where: bonds (distance) C4'-P energy: -31.894 bonds (distance) P-C4' energy: -25.307 flat angles C4'-P-C4' energy: -35.917 flat angles P-C4'-P energy: -25.811 tors. eta vs tors. theta energy: -50.914 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -588.705800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.705800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.895911 (E_RNA) where: Base-Base interactions energy: -428.211 where: short stacking energy: -164.545 Base-Backbone interact. energy: -0.005 local terms energy: -160.679996 where: bonds (distance) C4'-P energy: -29.126 bonds (distance) P-C4' energy: -26.758 flat angles C4'-P-C4' energy: -29.857 flat angles P-C4'-P energy: -23.587 tors. eta vs tors. theta energy: -51.352 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: 5 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -579.323403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.323403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.660404 (E_RNA) where: Base-Base interactions energy: -431.217 where: short stacking energy: -166.697 Base-Backbone interact. energy: -0.216 local terms energy: -149.620703 where: bonds (distance) C4'-P energy: -19.411 bonds (distance) P-C4' energy: -24.775 flat angles C4'-P-C4' energy: -30.913 flat angles P-C4'-P energy: -22.961 tors. eta vs tors. theta energy: -51.560 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.393 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -570.401099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.401099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.606059 (E_RNA) where: Base-Base interactions energy: -420.054 where: short stacking energy: -159.165 Base-Backbone interact. energy: -0.004 local terms energy: -150.548456 where: bonds (distance) C4'-P energy: -19.656 bonds (distance) P-C4' energy: -25.360 flat angles C4'-P-C4' energy: -31.865 flat angles P-C4'-P energy: -23.544 tors. eta vs tors. theta energy: -50.124 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: 8 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -563.789898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.789898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.390003 (E_RNA) where: Base-Base interactions energy: -416.466 where: short stacking energy: -156.274 Base-Backbone interact. energy: -0.028 local terms energy: -147.895989 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -26.842 flat angles C4'-P-C4' energy: -28.866 flat angles P-C4'-P energy: -17.751 tors. eta vs tors. theta energy: -50.111 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: 7, replica: 7 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -548.134958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.134958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.777052 (E_RNA) where: Base-Base interactions energy: -399.647 where: short stacking energy: -148.376 Base-Backbone interact. energy: -0.003 local terms energy: -149.127029 where: bonds (distance) C4'-P energy: -22.176 bonds (distance) P-C4' energy: -25.118 flat angles C4'-P-C4' energy: -28.898 flat angles P-C4'-P energy: -25.106 tors. eta vs tors. theta energy: -47.829 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: 8, replica: 4 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -544.432812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.432812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.604526 (E_RNA) where: Base-Base interactions energy: -415.890 where: short stacking energy: -155.929 Base-Backbone interact. energy: -0.047 local terms energy: -128.667356 where: bonds (distance) C4'-P energy: -15.382 bonds (distance) P-C4' energy: -22.745 flat angles C4'-P-C4' energy: -23.396 flat angles P-C4'-P energy: -18.901 tors. eta vs tors. theta energy: -48.244 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -527.418419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.418419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.050461 (E_RNA) where: Base-Base interactions energy: -399.232 where: short stacking energy: -152.237 Base-Backbone interact. energy: -0.005 local terms energy: -128.812981 where: bonds (distance) C4'-P energy: -18.582 bonds (distance) P-C4' energy: -23.034 flat angles C4'-P-C4' energy: -25.599 flat angles P-C4'-P energy: -15.686 tors. eta vs tors. theta energy: -45.913 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -467.089686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.089686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.230842 (E_RNA) where: Base-Base interactions energy: -364.842 where: short stacking energy: -138.265 Base-Backbone interact. energy: -0.005 local terms energy: -127.867550 where: bonds (distance) C4'-P energy: -14.836 bonds (distance) P-C4' energy: -24.553 flat angles C4'-P-C4' energy: -30.314 flat angles P-C4'-P energy: -11.622 tors. eta vs tors. theta energy: -46.544 Dist. restrs. and SS energy: 22.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.484 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -600.020730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.020730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.253255 (E_RNA) where: Base-Base interactions energy: -427.023 where: short stacking energy: -165.373 Base-Backbone interact. energy: -0.002 local terms energy: -176.124424 where: bonds (distance) C4'-P energy: -31.676 bonds (distance) P-C4' energy: -33.200 flat angles C4'-P-C4' energy: -32.742 flat angles P-C4'-P energy: -27.453 tors. eta vs tors. theta energy: -51.053 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.895 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -589.978825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.978825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.194222 (E_RNA) where: Base-Base interactions energy: -424.947 where: short stacking energy: -163.185 Base-Backbone interact. energy: -0.002 local terms energy: -165.244957 where: bonds (distance) C4'-P energy: -28.284 bonds (distance) P-C4' energy: -29.252 flat angles C4'-P-C4' energy: -32.059 flat angles P-C4'-P energy: -26.292 tors. eta vs tors. theta energy: -49.358 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: 2 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -583.418771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.418771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.522105 (E_RNA) where: Base-Base interactions energy: -424.450 where: short stacking energy: -166.340 Base-Backbone interact. energy: -0.012 local terms energy: -159.060201 where: bonds (distance) C4'-P energy: -22.948 bonds (distance) P-C4' energy: -28.637 flat angles C4'-P-C4' energy: -33.151 flat angles P-C4'-P energy: -23.183 tors. eta vs tors. theta energy: -51.141 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -587.662041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.662041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.991856 (E_RNA) where: Base-Base interactions energy: -422.805 where: short stacking energy: -164.517 Base-Backbone interact. energy: -0.001 local terms energy: -165.186522 where: bonds (distance) C4'-P energy: -32.030 bonds (distance) P-C4' energy: -23.321 flat angles C4'-P-C4' energy: -31.979 flat angles P-C4'-P energy: -27.311 tors. eta vs tors. theta energy: -50.546 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: 5 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -564.746997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.746997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.990177 (E_RNA) where: Base-Base interactions energy: -409.907 where: short stacking energy: -154.806 Base-Backbone interact. energy: -0.020 local terms energy: -155.062992 where: bonds (distance) C4'-P energy: -19.806 bonds (distance) P-C4' energy: -29.377 flat angles C4'-P-C4' energy: -32.609 flat angles P-C4'-P energy: -24.380 tors. eta vs tors. theta energy: -48.890 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -566.420873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.420873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.539206 (E_RNA) where: Base-Base interactions energy: -413.072 where: short stacking energy: -158.823 Base-Backbone interact. energy: -0.002 local terms energy: -153.465172 where: bonds (distance) C4'-P energy: -20.609 bonds (distance) P-C4' energy: -27.668 flat angles C4'-P-C4' energy: -33.327 flat angles P-C4'-P energy: -20.830 tors. eta vs tors. theta energy: -51.032 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -553.272677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.272677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.815339 (E_RNA) where: Base-Base interactions energy: -407.827 where: short stacking energy: -155.324 Base-Backbone interact. energy: 0.813 local terms energy: -146.800355 where: bonds (distance) C4'-P energy: -25.112 bonds (distance) P-C4' energy: -26.304 flat angles C4'-P-C4' energy: -32.295 flat angles P-C4'-P energy: -16.913 tors. eta vs tors. theta energy: -46.176 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -539.259459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.259459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.735436 (E_RNA) where: Base-Base interactions energy: -394.919 where: short stacking energy: -149.118 Base-Backbone interact. energy: -0.292 local terms energy: -144.524005 where: bonds (distance) C4'-P energy: -28.637 bonds (distance) P-C4' energy: -22.561 flat angles C4'-P-C4' energy: -26.983 flat angles P-C4'-P energy: -19.456 tors. eta vs tors. theta energy: -46.887 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -535.670870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.670870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.354835 (E_RNA) where: Base-Base interactions energy: -403.697 where: short stacking energy: -154.679 Base-Backbone interact. energy: -0.002 local terms energy: -133.450064 where: bonds (distance) C4'-P energy: -20.636 bonds (distance) P-C4' energy: -15.425 flat angles C4'-P-C4' energy: -24.200 flat angles P-C4'-P energy: -26.511 tors. eta vs tors. theta energy: -46.678 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.794 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -453.164289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.164289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.484698 (E_RNA) where: Base-Base interactions energy: -350.391 where: short stacking energy: -129.431 Base-Backbone interact. energy: -0.495 local terms energy: -122.599599 where: bonds (distance) C4'-P energy: -22.176 bonds (distance) P-C4' energy: -30.329 flat angles C4'-P-C4' energy: -23.586 flat angles P-C4'-P energy: -9.154 tors. eta vs tors. theta energy: -37.355 Dist. restrs. and SS energy: 20.320 (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: 1 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -601.004900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.004900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.061399 (E_RNA) where: Base-Base interactions energy: -434.991 where: short stacking energy: -166.596 Base-Backbone interact. energy: -0.002 local terms energy: -166.068020 where: bonds (distance) C4'-P energy: -25.811 bonds (distance) P-C4' energy: -30.705 flat angles C4'-P-C4' energy: -33.144 flat angles P-C4'-P energy: -24.110 tors. eta vs tors. theta energy: -52.297 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -594.551083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.551083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.019079 (E_RNA) where: Base-Base interactions energy: -434.914 where: short stacking energy: -168.845 Base-Backbone interact. energy: -0.001 local terms energy: -161.145038 where: bonds (distance) C4'-P energy: -25.034 bonds (distance) P-C4' energy: -27.620 flat angles C4'-P-C4' energy: -31.964 flat angles P-C4'-P energy: -25.451 tors. eta vs tors. theta energy: -51.076 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.040 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -589.834201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.834201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.172681 (E_RNA) where: Base-Base interactions energy: -439.109 where: short stacking energy: -169.145 Base-Backbone interact. energy: -0.002 local terms energy: -151.061417 where: bonds (distance) C4'-P energy: -28.049 bonds (distance) P-C4' energy: -21.045 flat angles C4'-P-C4' energy: -32.170 flat angles P-C4'-P energy: -21.933 tors. eta vs tors. theta energy: -47.865 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -570.874241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.874241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.103558 (E_RNA) where: Base-Base interactions energy: -416.626 where: short stacking energy: -160.249 Base-Backbone interact. energy: -0.001 local terms energy: -154.476733 where: bonds (distance) C4'-P energy: -27.129 bonds (distance) P-C4' energy: -28.673 flat angles C4'-P-C4' energy: -30.165 flat angles P-C4'-P energy: -21.551 tors. eta vs tors. theta energy: -46.960 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -574.887349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.887349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.038063 (E_RNA) where: Base-Base interactions energy: -417.011 where: short stacking energy: -157.204 Base-Backbone interact. energy: -0.001 local terms energy: -158.025921 where: bonds (distance) C4'-P energy: -28.441 bonds (distance) P-C4' energy: -25.354 flat angles C4'-P-C4' energy: -30.951 flat angles P-C4'-P energy: -24.535 tors. eta vs tors. theta energy: -48.745 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -555.502734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.502734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.847535 (E_RNA) where: Base-Base interactions energy: -404.569 where: short stacking energy: -157.086 Base-Backbone interact. energy: -0.004 local terms energy: -151.274620 where: bonds (distance) C4'-P energy: -24.809 bonds (distance) P-C4' energy: -30.292 flat angles C4'-P-C4' energy: -28.437 flat angles P-C4'-P energy: -18.860 tors. eta vs tors. theta energy: -48.877 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -560.212687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.212687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.411561 (E_RNA) where: Base-Base interactions energy: -404.103 where: short stacking energy: -151.844 Base-Backbone interact. energy: -0.013 local terms energy: -156.295816 where: bonds (distance) C4'-P energy: -27.593 bonds (distance) P-C4' energy: -24.124 flat angles C4'-P-C4' energy: -33.739 flat angles P-C4'-P energy: -21.058 tors. eta vs tors. theta energy: -49.782 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: 8, replica: 7 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -542.975239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.975239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.619552 (E_RNA) where: Base-Base interactions energy: -391.532 where: short stacking energy: -151.290 Base-Backbone interact. energy: 0.664 local terms energy: -152.751164 where: bonds (distance) C4'-P energy: -24.494 bonds (distance) P-C4' energy: -26.138 flat angles C4'-P-C4' energy: -28.284 flat angles P-C4'-P energy: -24.768 tors. eta vs tors. theta energy: -49.066 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: 4 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -529.073789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.073789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.513856 (E_RNA) where: Base-Base interactions energy: -401.511 where: short stacking energy: -152.916 Base-Backbone interact. energy: -0.125 local terms energy: -127.878352 where: bonds (distance) C4'-P energy: -16.572 bonds (distance) P-C4' energy: -18.769 flat angles C4'-P-C4' energy: -24.568 flat angles P-C4'-P energy: -19.108 tors. eta vs tors. theta energy: -48.861 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: 3 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -446.556800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.556800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.490057 (E_RNA) where: Base-Base interactions energy: -345.173 where: short stacking energy: -135.025 Base-Backbone interact. energy: 1.207 local terms energy: -131.678965 where: bonds (distance) C4'-P energy: -19.063 bonds (distance) P-C4' energy: -22.866 flat angles C4'-P-C4' energy: -26.576 flat angles P-C4'-P energy: -23.931 tors. eta vs tors. theta energy: -39.243 Dist. restrs. and SS energy: 25.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.155 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -600.725959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.725959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.879450 (E_RNA) where: Base-Base interactions energy: -429.957 where: short stacking energy: -164.586 Base-Backbone interact. energy: -0.002 local terms energy: -170.920577 where: bonds (distance) C4'-P energy: -27.308 bonds (distance) P-C4' energy: -32.437 flat angles C4'-P-C4' energy: -33.242 flat angles P-C4'-P energy: -27.897 tors. eta vs tors. theta energy: -50.036 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: 9 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -593.571415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.571415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.752963 (E_RNA) where: Base-Base interactions energy: -436.258 where: short stacking energy: -166.466 Base-Backbone interact. energy: -0.004 local terms energy: -157.490882 where: bonds (distance) C4'-P energy: -23.731 bonds (distance) P-C4' energy: -27.205 flat angles C4'-P-C4' energy: -33.495 flat angles P-C4'-P energy: -24.070 tors. eta vs tors. theta energy: -48.989 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -579.284635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.284635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.522691 (E_RNA) where: Base-Base interactions energy: -432.613 where: short stacking energy: -168.445 Base-Backbone interact. energy: -0.000 local terms energy: -147.026660 where: bonds (distance) C4'-P energy: -23.504 bonds (distance) P-C4' energy: -19.795 flat angles C4'-P-C4' energy: -29.137 flat angles P-C4'-P energy: -23.560 tors. eta vs tors. theta energy: -51.031 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -571.511355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.511355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.816725 (E_RNA) where: Base-Base interactions energy: -425.207 where: short stacking energy: -162.178 Base-Backbone interact. energy: -0.002 local terms energy: -146.608166 where: bonds (distance) C4'-P energy: -21.016 bonds (distance) P-C4' energy: -30.208 flat angles C4'-P-C4' energy: -26.701 flat angles P-C4'-P energy: -20.913 tors. eta vs tors. theta energy: -47.771 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: 2 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -565.301184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.301184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.683441 (E_RNA) where: Base-Base interactions energy: -415.770 where: short stacking energy: -158.949 Base-Backbone interact. energy: -0.239 local terms energy: -149.675047 where: bonds (distance) C4'-P energy: -26.539 bonds (distance) P-C4' energy: -22.914 flat angles C4'-P-C4' energy: -31.033 flat angles P-C4'-P energy: -20.039 tors. eta vs tors. theta energy: -49.150 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: 10 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -552.165675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.165675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.559507 (E_RNA) where: Base-Base interactions energy: -401.002 where: short stacking energy: -154.157 Base-Backbone interact. energy: 0.620 local terms energy: -152.177323 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -22.299 flat angles C4'-P-C4' energy: -29.568 flat angles P-C4'-P energy: -22.919 tors. eta vs tors. theta energy: -50.374 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: 8 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -560.178566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.178566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.686672 (E_RNA) where: Base-Base interactions energy: -403.378 where: short stacking energy: -152.029 Base-Backbone interact. energy: -0.002 local terms energy: -157.306450 where: bonds (distance) C4'-P energy: -27.809 bonds (distance) P-C4' energy: -24.937 flat angles C4'-P-C4' energy: -31.488 flat angles P-C4'-P energy: -23.865 tors. eta vs tors. theta energy: -49.207 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -548.473695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.473695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.723775 (E_RNA) where: Base-Base interactions energy: -407.878 where: short stacking energy: -155.550 Base-Backbone interact. energy: -0.002 local terms energy: -140.843556 where: bonds (distance) C4'-P energy: -23.775 bonds (distance) P-C4' energy: -22.882 flat angles C4'-P-C4' energy: -24.480 flat angles P-C4'-P energy: -23.127 tors. eta vs tors. theta energy: -46.581 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: 4 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -554.921525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.921525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.317619 (E_RNA) where: Base-Base interactions energy: -402.096 where: short stacking energy: -147.978 Base-Backbone interact. energy: -0.001 local terms energy: -153.220800 where: bonds (distance) C4'-P energy: -26.012 bonds (distance) P-C4' energy: -26.646 flat angles C4'-P-C4' energy: -30.040 flat angles P-C4'-P energy: -22.386 tors. eta vs tors. theta energy: -48.136 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -461.568786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.568786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.599985 (E_RNA) where: Base-Base interactions energy: -359.202 where: short stacking energy: -140.832 Base-Backbone interact. energy: -0.180 local terms energy: -127.690780 where: bonds (distance) C4'-P energy: -13.963 bonds (distance) P-C4' energy: -24.417 flat angles C4'-P-C4' energy: -25.891 flat angles P-C4'-P energy: -18.996 tors. eta vs tors. theta energy: -44.425 Dist. restrs. and SS energy: 24.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.473 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -593.613943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.613943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.131775 (E_RNA) where: Base-Base interactions energy: -432.844 where: short stacking energy: -165.124 Base-Backbone interact. energy: -0.006 local terms energy: -161.282488 where: bonds (distance) C4'-P energy: -27.671 bonds (distance) P-C4' energy: -27.565 flat angles C4'-P-C4' energy: -30.874 flat angles P-C4'-P energy: -27.074 tors. eta vs tors. theta energy: -48.099 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -595.065913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.065913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.251302 (E_RNA) where: Base-Base interactions energy: -432.647 where: short stacking energy: -167.255 Base-Backbone interact. energy: -0.003 local terms energy: -162.602191 where: bonds (distance) C4'-P energy: -24.648 bonds (distance) P-C4' energy: -28.172 flat angles C4'-P-C4' energy: -33.880 flat angles P-C4'-P energy: -25.384 tors. eta vs tors. theta energy: -50.518 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: 6 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -577.886460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.886460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.330574 (E_RNA) where: Base-Base interactions energy: -424.072 where: short stacking energy: -167.417 Base-Backbone interact. energy: -0.000 local terms energy: -154.258565 where: bonds (distance) C4'-P energy: -22.499 bonds (distance) P-C4' energy: -26.787 flat angles C4'-P-C4' energy: -31.490 flat angles P-C4'-P energy: -25.708 tors. eta vs tors. theta energy: -47.775 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -583.641921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.641921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.750841 (E_RNA) where: Base-Base interactions energy: -423.315 where: short stacking energy: -157.829 Base-Backbone interact. energy: -0.000 local terms energy: -160.435341 where: bonds (distance) C4'-P energy: -30.630 bonds (distance) P-C4' energy: -25.794 flat angles C4'-P-C4' energy: -32.292 flat angles P-C4'-P energy: -21.534 tors. eta vs tors. theta energy: -50.185 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: 10 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -561.515798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.515798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.691009 (E_RNA) where: Base-Base interactions energy: -406.145 where: short stacking energy: -155.329 Base-Backbone interact. energy: -0.027 local terms energy: -155.518743 where: bonds (distance) C4'-P energy: -25.374 bonds (distance) P-C4' energy: -28.781 flat angles C4'-P-C4' energy: -27.416 flat angles P-C4'-P energy: -26.272 tors. eta vs tors. theta energy: -47.676 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -563.406474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.406474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.062417 (E_RNA) where: Base-Base interactions energy: -412.534 where: short stacking energy: -158.734 Base-Backbone interact. energy: -0.160 local terms energy: -151.368776 where: bonds (distance) C4'-P energy: -20.900 bonds (distance) P-C4' energy: -29.326 flat angles C4'-P-C4' energy: -28.968 flat angles P-C4'-P energy: -20.652 tors. eta vs tors. theta energy: -51.522 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -548.732568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.732568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.383191 (E_RNA) where: Base-Base interactions energy: -403.436 where: short stacking energy: -149.970 Base-Backbone interact. energy: -0.002 local terms energy: -145.945231 where: bonds (distance) C4'-P energy: -25.773 bonds (distance) P-C4' energy: -25.046 flat angles C4'-P-C4' energy: -26.504 flat angles P-C4'-P energy: -20.731 tors. eta vs tors. theta energy: -47.891 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: 8, replica: 7 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -545.530134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.530134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.823326 (E_RNA) where: Base-Base interactions energy: -398.887 where: short stacking energy: -147.760 Base-Backbone interact. energy: -0.108 local terms energy: -146.828384 where: bonds (distance) C4'-P energy: -24.007 bonds (distance) P-C4' energy: -28.026 flat angles C4'-P-C4' energy: -29.727 flat angles P-C4'-P energy: -17.813 tors. eta vs tors. theta energy: -47.255 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -466.067045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.067045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.552165 (E_RNA) where: Base-Base interactions energy: -355.932 where: short stacking energy: -133.601 Base-Backbone interact. energy: 0.655 local terms energy: -141.862583 where: bonds (distance) C4'-P energy: -22.783 bonds (distance) P-C4' energy: -19.301 flat angles C4'-P-C4' energy: -32.499 flat angles P-C4'-P energy: -19.396 tors. eta vs tors. theta energy: -47.885 Dist. restrs. and SS energy: 25.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.587 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -532.954903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.954903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.794691 (E_RNA) where: Base-Base interactions energy: -399.002 where: short stacking energy: -151.316 Base-Backbone interact. energy: -0.005 local terms energy: -134.787586 where: bonds (distance) C4'-P energy: -25.322 bonds (distance) P-C4' energy: -16.339 flat angles C4'-P-C4' energy: -27.291 flat angles P-C4'-P energy: -18.341 tors. eta vs tors. theta energy: -47.495 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: 1, replica: 9 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -590.990875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.990875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.088757 (E_RNA) where: Base-Base interactions energy: -434.927 where: short stacking energy: -165.514 Base-Backbone interact. energy: -0.003 local terms energy: -156.158833 where: bonds (distance) C4'-P energy: -25.017 bonds (distance) P-C4' energy: -26.510 flat angles C4'-P-C4' energy: -33.804 flat angles P-C4'-P energy: -20.349 tors. eta vs tors. theta energy: -50.479 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: 6 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -579.002429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.002429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.026602 (E_RNA) where: Base-Base interactions energy: -419.314 where: short stacking energy: -159.686 Base-Backbone interact. energy: -0.158 local terms energy: -159.554881 where: bonds (distance) C4'-P energy: -24.681 bonds (distance) P-C4' energy: -32.473 flat angles C4'-P-C4' energy: -31.678 flat angles P-C4'-P energy: -21.754 tors. eta vs tors. theta energy: -48.969 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -597.020520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.020520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.125475 (E_RNA) where: Base-Base interactions energy: -430.332 where: short stacking energy: -166.487 Base-Backbone interact. energy: -0.002 local terms energy: -166.791224 where: bonds (distance) C4'-P energy: -29.607 bonds (distance) P-C4' energy: -23.127 flat angles C4'-P-C4' energy: -36.277 flat angles P-C4'-P energy: -26.397 tors. eta vs tors. theta energy: -51.383 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: 5 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -587.165705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.165705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.230332 (E_RNA) where: Base-Base interactions energy: -426.542 where: short stacking energy: -162.249 Base-Backbone interact. energy: -0.286 local terms energy: -161.757559 where: bonds (distance) C4'-P energy: -29.597 bonds (distance) P-C4' energy: -25.655 flat angles C4'-P-C4' energy: -30.473 flat angles P-C4'-P energy: -23.866 tors. eta vs tors. theta energy: -52.166 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.355 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -568.804952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.804952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.283124 (E_RNA) where: Base-Base interactions energy: -418.561 where: short stacking energy: -162.539 Base-Backbone interact. energy: -0.003 local terms energy: -150.719390 where: bonds (distance) C4'-P energy: -24.262 bonds (distance) P-C4' energy: -26.257 flat angles C4'-P-C4' energy: -26.416 flat angles P-C4'-P energy: -24.623 tors. eta vs tors. theta energy: -49.161 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: 397 Temperature: 1.150000 Total energy: -565.103975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.103975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.510849 (E_RNA) where: Base-Base interactions energy: -410.730 where: short stacking energy: -153.359 Base-Backbone interact. energy: -0.211 local terms energy: -154.569804 where: bonds (distance) C4'-P energy: -22.518 bonds (distance) P-C4' energy: -25.408 flat angles C4'-P-C4' energy: -30.903 flat angles P-C4'-P energy: -27.524 tors. eta vs tors. theta energy: -48.217 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -543.109985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.109985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.491861 (E_RNA) where: Base-Base interactions energy: -404.652 where: short stacking energy: -150.832 Base-Backbone interact. energy: -0.240 local terms energy: -139.094814 where: bonds (distance) C4'-P energy: -21.379 bonds (distance) P-C4' energy: -25.873 flat angles C4'-P-C4' energy: -24.251 flat angles P-C4'-P energy: -19.139 tors. eta vs tors. theta energy: -48.453 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.495 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -558.693349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.693349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.360085 (E_RNA) where: Base-Base interactions energy: -402.154 where: short stacking energy: -150.143 Base-Backbone interact. energy: -0.292 local terms energy: -156.913609 where: bonds (distance) C4'-P energy: -27.476 bonds (distance) P-C4' energy: -26.990 flat angles C4'-P-C4' energy: -32.383 flat angles P-C4'-P energy: -21.697 tors. eta vs tors. theta energy: -48.368 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: 9, replica: 3 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -482.502075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.502075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.454754 (E_RNA) where: Base-Base interactions energy: -369.227 where: short stacking energy: -142.898 Base-Backbone interact. energy: 0.135 local terms energy: -143.363588 where: bonds (distance) C4'-P energy: -23.188 bonds (distance) P-C4' energy: -29.436 flat angles C4'-P-C4' energy: -28.255 flat angles P-C4'-P energy: -20.079 tors. eta vs tors. theta energy: -42.404 Dist. restrs. and SS energy: 28.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.001 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -531.362903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.362903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.903002 (E_RNA) where: Base-Base interactions energy: -399.560 where: short stacking energy: -149.396 Base-Backbone interact. energy: -0.009 local terms energy: -132.333492 where: bonds (distance) C4'-P energy: -13.959 bonds (distance) P-C4' energy: -22.824 flat angles C4'-P-C4' energy: -28.893 flat angles P-C4'-P energy: -20.043 tors. eta vs tors. theta energy: -46.615 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -585.308323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.308323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.539686 (E_RNA) where: Base-Base interactions energy: -428.654 where: short stacking energy: -165.725 Base-Backbone interact. energy: -0.001 local terms energy: -156.884763 where: bonds (distance) C4'-P energy: -24.927 bonds (distance) P-C4' energy: -31.745 flat angles C4'-P-C4' energy: -29.716 flat angles P-C4'-P energy: -20.268 tors. eta vs tors. theta energy: -50.228 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: 9 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -583.050791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.050791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.197247 (E_RNA) where: Base-Base interactions energy: -427.830 where: short stacking energy: -164.994 Base-Backbone interact. energy: -0.006 local terms energy: -155.361926 where: bonds (distance) C4'-P energy: -25.034 bonds (distance) P-C4' energy: -26.531 flat angles C4'-P-C4' energy: -34.333 flat angles P-C4'-P energy: -22.876 tors. eta vs tors. theta energy: -46.588 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -589.028727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.028727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.284083 (E_RNA) where: Base-Base interactions energy: -426.494 where: short stacking energy: -163.164 Base-Backbone interact. energy: -0.238 local terms energy: -162.551460 where: bonds (distance) C4'-P energy: -29.314 bonds (distance) P-C4' energy: -25.280 flat angles C4'-P-C4' energy: -33.343 flat angles P-C4'-P energy: -23.950 tors. eta vs tors. theta energy: -50.665 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: 1 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -577.900792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.900792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.094920 (E_RNA) where: Base-Base interactions energy: -418.213 where: short stacking energy: -161.358 Base-Backbone interact. energy: -0.003 local terms energy: -159.879476 where: bonds (distance) C4'-P energy: -24.989 bonds (distance) P-C4' energy: -23.028 flat angles C4'-P-C4' energy: -34.670 flat angles P-C4'-P energy: -26.261 tors. eta vs tors. theta energy: -50.932 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -576.562447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.562447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.758894 (E_RNA) where: Base-Base interactions energy: -417.310 where: short stacking energy: -158.211 Base-Backbone interact. energy: -0.001 local terms energy: -159.448036 where: bonds (distance) C4'-P energy: -25.850 bonds (distance) P-C4' energy: -24.099 flat angles C4'-P-C4' energy: -33.852 flat angles P-C4'-P energy: -25.080 tors. eta vs tors. theta energy: -50.567 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: 10 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -555.559779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.559779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.708235 (E_RNA) where: Base-Base interactions energy: -402.694 where: short stacking energy: -149.888 Base-Backbone interact. energy: -0.283 local terms energy: -152.731374 where: bonds (distance) C4'-P energy: -25.876 bonds (distance) P-C4' energy: -28.983 flat angles C4'-P-C4' energy: -26.785 flat angles P-C4'-P energy: -24.715 tors. eta vs tors. theta energy: -46.371 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -555.282309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.282309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.557801 (E_RNA) where: Base-Base interactions energy: -400.206 where: short stacking energy: -144.113 Base-Backbone interact. energy: -0.008 local terms energy: -155.344022 where: bonds (distance) C4'-P energy: -24.745 bonds (distance) P-C4' energy: -31.566 flat angles C4'-P-C4' energy: -28.244 flat angles P-C4'-P energy: -20.485 tors. eta vs tors. theta energy: -50.304 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -540.232358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.232358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.782331 (E_RNA) where: Base-Base interactions energy: -397.183 where: short stacking energy: -147.524 Base-Backbone interact. energy: -0.002 local terms energy: -143.597766 where: bonds (distance) C4'-P energy: -25.004 bonds (distance) P-C4' energy: -23.632 flat angles C4'-P-C4' energy: -24.465 flat angles P-C4'-P energy: -20.780 tors. eta vs tors. theta energy: -49.717 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -537.909113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.909113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.308208 (E_RNA) where: Base-Base interactions energy: -394.512 where: short stacking energy: -152.657 Base-Backbone interact. energy: -0.229 local terms energy: -143.567440 where: bonds (distance) C4'-P energy: -24.122 bonds (distance) P-C4' energy: -18.642 flat angles C4'-P-C4' energy: -32.596 flat angles P-C4'-P energy: -19.963 tors. eta vs tors. theta energy: -48.244 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -481.922925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.922925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.784760 (E_RNA) where: Base-Base interactions energy: -380.142 where: short stacking energy: -151.070 Base-Backbone interact. energy: -0.242 local terms energy: -124.448931 where: bonds (distance) C4'-P energy: -26.600 bonds (distance) P-C4' energy: -13.232 flat angles C4'-P-C4' energy: -28.019 flat angles P-C4'-P energy: -10.231 tors. eta vs tors. theta energy: -46.367 Dist. restrs. and SS energy: 21.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.049 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -586.630957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.630957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.105471 (E_RNA) where: Base-Base interactions energy: -431.266 where: short stacking energy: -163.937 Base-Backbone interact. energy: -0.001 local terms energy: -155.838624 where: bonds (distance) C4'-P energy: -24.224 bonds (distance) P-C4' energy: -31.342 flat angles C4'-P-C4' energy: -28.939 flat angles P-C4'-P energy: -20.669 tors. eta vs tors. theta energy: -50.665 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -596.753084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.753084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.028333 (E_RNA) where: Base-Base interactions energy: -426.470 where: short stacking energy: -165.899 Base-Backbone interact. energy: -0.001 local terms energy: -170.557146 where: bonds (distance) C4'-P energy: -32.490 bonds (distance) P-C4' energy: -28.365 flat angles C4'-P-C4' energy: -32.336 flat angles P-C4'-P energy: -26.433 tors. eta vs tors. theta energy: -50.933 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: 9 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -578.732361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.732361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.042124 (E_RNA) where: Base-Base interactions energy: -425.765 where: short stacking energy: -167.134 Base-Backbone interact. energy: -0.001 local terms energy: -153.276165 where: bonds (distance) C4'-P energy: -26.612 bonds (distance) P-C4' energy: -26.166 flat angles C4'-P-C4' energy: -29.550 flat angles P-C4'-P energy: -21.696 tors. eta vs tors. theta energy: -49.253 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -578.556523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.556523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.303551 (E_RNA) where: Base-Base interactions energy: -413.668 where: short stacking energy: -161.344 Base-Backbone interact. energy: -0.057 local terms energy: -165.578209 where: bonds (distance) C4'-P energy: -29.897 bonds (distance) P-C4' energy: -24.759 flat angles C4'-P-C4' energy: -34.083 flat angles P-C4'-P energy: -24.117 tors. eta vs tors. theta energy: -52.722 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -570.016799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.016799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.310265 (E_RNA) where: Base-Base interactions energy: -414.920 where: short stacking energy: -156.236 Base-Backbone interact. energy: -0.002 local terms energy: -155.388839 where: bonds (distance) C4'-P energy: -25.834 bonds (distance) P-C4' energy: -23.152 flat angles C4'-P-C4' energy: -30.711 flat angles P-C4'-P energy: -24.714 tors. eta vs tors. theta energy: -50.977 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -559.625480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.625480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.807412 (E_RNA) where: Base-Base interactions energy: -410.640 where: short stacking energy: -155.947 Base-Backbone interact. energy: -0.014 local terms energy: -149.153996 where: bonds (distance) C4'-P energy: -23.182 bonds (distance) P-C4' energy: -25.749 flat angles C4'-P-C4' energy: -29.366 flat angles P-C4'-P energy: -20.097 tors. eta vs tors. theta energy: -50.761 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: 10 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -555.400116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.400116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.628178 (E_RNA) where: Base-Base interactions energy: -415.661 where: short stacking energy: -156.875 Base-Backbone interact. energy: -0.001 local terms energy: -139.966017 where: bonds (distance) C4'-P energy: -22.376 bonds (distance) P-C4' energy: -21.890 flat angles C4'-P-C4' energy: -28.582 flat angles P-C4'-P energy: -20.064 tors. eta vs tors. theta energy: -47.055 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -556.702620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.702620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.926169 (E_RNA) where: Base-Base interactions energy: -411.661 where: short stacking energy: -155.580 Base-Backbone interact. energy: -0.009 local terms energy: -145.255804 where: bonds (distance) C4'-P energy: -24.872 bonds (distance) P-C4' energy: -26.875 flat angles C4'-P-C4' energy: -28.139 flat angles P-C4'-P energy: -15.946 tors. eta vs tors. theta energy: -49.425 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: 8 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -528.786705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.786705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.801789 (E_RNA) where: Base-Base interactions energy: -388.278 where: short stacking energy: -151.746 Base-Backbone interact. energy: -0.821 local terms energy: -142.572952 where: bonds (distance) C4'-P energy: -26.819 bonds (distance) P-C4' energy: -23.266 flat angles C4'-P-C4' energy: -27.432 flat angles P-C4'-P energy: -19.899 tors. eta vs tors. theta energy: -45.156 Dist. restrs. and SS energy: 2.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.871 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -475.068215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.068215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.423411 (E_RNA) where: Base-Base interactions energy: -365.622 where: short stacking energy: -148.719 Base-Backbone interact. energy: -0.045 local terms energy: -139.095210 where: bonds (distance) C4'-P energy: -25.849 bonds (distance) P-C4' energy: -17.169 flat angles C4'-P-C4' energy: -27.770 flat angles P-C4'-P energy: -22.145 tors. eta vs tors. theta energy: -46.162 Dist. restrs. and SS energy: 29.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.338 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -594.103836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.103836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.348323 (E_RNA) where: Base-Base interactions energy: -432.822 where: short stacking energy: -167.952 Base-Backbone interact. energy: -0.211 local terms energy: -161.315431 where: bonds (distance) C4'-P energy: -28.046 bonds (distance) P-C4' energy: -22.141 flat angles C4'-P-C4' energy: -35.300 flat angles P-C4'-P energy: -25.759 tors. eta vs tors. theta energy: -50.070 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: 5 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -592.820665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.820665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.034471 (E_RNA) where: Base-Base interactions energy: -432.775 where: short stacking energy: -171.490 Base-Backbone interact. energy: -0.001 local terms energy: -160.258317 where: bonds (distance) C4'-P energy: -24.770 bonds (distance) P-C4' energy: -28.382 flat angles C4'-P-C4' energy: -32.247 flat angles P-C4'-P energy: -24.211 tors. eta vs tors. theta energy: -50.648 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -577.775090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.775090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.953336 (E_RNA) where: Base-Base interactions energy: -428.650 where: short stacking energy: -158.781 Base-Backbone interact. energy: -0.280 local terms energy: -149.023464 where: bonds (distance) C4'-P energy: -28.465 bonds (distance) P-C4' energy: -25.355 flat angles C4'-P-C4' energy: -27.717 flat angles P-C4'-P energy: -20.696 tors. eta vs tors. theta energy: -46.789 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: 400 Temperature: 1.050000 Total energy: -600.903649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.903649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.034582 (E_RNA) where: Base-Base interactions energy: -437.817 where: short stacking energy: -163.968 Base-Backbone interact. energy: -0.007 local terms energy: -163.210174 where: bonds (distance) C4'-P energy: -24.367 bonds (distance) P-C4' energy: -29.903 flat angles C4'-P-C4' energy: -34.504 flat angles P-C4'-P energy: -23.955 tors. eta vs tors. theta energy: -50.482 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -578.644712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.644712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.736889 (E_RNA) where: Base-Base interactions energy: -433.803 where: short stacking energy: -162.407 Base-Backbone interact. energy: -0.001 local terms energy: -144.932893 where: bonds (distance) C4'-P energy: -23.660 bonds (distance) P-C4' energy: -24.324 flat angles C4'-P-C4' energy: -29.876 flat angles P-C4'-P energy: -19.124 tors. eta vs tors. theta energy: -47.948 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -572.295392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.295392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.121003 (E_RNA) where: Base-Base interactions energy: -415.487 where: short stacking energy: -161.084 Base-Backbone interact. energy: -0.013 local terms energy: -157.621414 where: bonds (distance) C4'-P energy: -26.728 bonds (distance) P-C4' energy: -26.247 flat angles C4'-P-C4' energy: -31.575 flat angles P-C4'-P energy: -22.542 tors. eta vs tors. theta energy: -50.530 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: 7, replica: 4 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -550.130148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.130148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.321981 (E_RNA) where: Base-Base interactions energy: -413.905 where: short stacking energy: -157.069 Base-Backbone interact. energy: -0.001 local terms energy: -136.416146 where: bonds (distance) C4'-P energy: -17.563 bonds (distance) P-C4' energy: -23.049 flat angles C4'-P-C4' energy: -30.440 flat angles P-C4'-P energy: -14.795 tors. eta vs tors. theta energy: -50.569 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -567.904661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.904661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.118127 (E_RNA) where: Base-Base interactions energy: -419.094 where: short stacking energy: -163.566 Base-Backbone interact. energy: -0.002 local terms energy: -149.022570 where: bonds (distance) C4'-P energy: -25.481 bonds (distance) P-C4' energy: -22.157 flat angles C4'-P-C4' energy: -30.844 flat angles P-C4'-P energy: -20.439 tors. eta vs tors. theta energy: -50.101 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: 8 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -534.116787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.116787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.408264 (E_RNA) where: Base-Base interactions energy: -408.847 where: short stacking energy: -156.576 Base-Backbone interact. energy: -0.015 local terms energy: -125.547111 where: bonds (distance) C4'-P energy: -15.559 bonds (distance) P-C4' energy: -15.257 flat angles C4'-P-C4' energy: -28.672 flat angles P-C4'-P energy: -18.367 tors. eta vs tors. theta energy: -47.691 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: 10, replica: 3 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -461.804532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.804532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.792669 (E_RNA) where: Base-Base interactions energy: -362.443 where: short stacking energy: -146.174 Base-Backbone interact. energy: -0.005 local terms energy: -125.344854 where: bonds (distance) C4'-P energy: -14.613 bonds (distance) P-C4' energy: -22.602 flat angles C4'-P-C4' energy: -26.177 flat angles P-C4'-P energy: -16.412 tors. eta vs tors. theta energy: -45.540 Dist. restrs. and SS energy: 25.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -597.998351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.998351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.305139 (E_RNA) where: Base-Base interactions energy: -439.037 where: short stacking energy: -169.504 Base-Backbone interact. energy: -0.001 local terms energy: -159.267459 where: bonds (distance) C4'-P energy: -27.010 bonds (distance) P-C4' energy: -26.655 flat angles C4'-P-C4' energy: -31.562 flat angles P-C4'-P energy: -23.960 tors. eta vs tors. theta energy: -50.081 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: 9 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -590.183319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.183319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.654950 (E_RNA) where: Base-Base interactions energy: -426.066 where: short stacking energy: -170.930 Base-Backbone interact. energy: -0.002 local terms energy: -164.586563 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -33.151 flat angles C4'-P-C4' energy: -33.931 flat angles P-C4'-P energy: -22.181 tors. eta vs tors. theta energy: -51.125 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: 401 Temperature: 1.000000 Total energy: -589.922937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.922937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.212409 (E_RNA) where: Base-Base interactions energy: -431.066 where: short stacking energy: -163.082 Base-Backbone interact. energy: -0.001 local terms energy: -159.146211 where: bonds (distance) C4'-P energy: -28.032 bonds (distance) P-C4' energy: -24.919 flat angles C4'-P-C4' energy: -32.354 flat angles P-C4'-P energy: -22.308 tors. eta vs tors. theta energy: -51.534 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -575.914733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.914733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.307628 (E_RNA) where: Base-Base interactions energy: -414.317 where: short stacking energy: -160.963 Base-Backbone interact. energy: -0.011 local terms energy: -161.979796 where: bonds (distance) C4'-P energy: -27.139 bonds (distance) P-C4' energy: -25.936 flat angles C4'-P-C4' energy: -34.447 flat angles P-C4'-P energy: -24.726 tors. eta vs tors. theta energy: -49.733 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: 7 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -561.425242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.425242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.586914 (E_RNA) where: Base-Base interactions energy: -417.501 where: short stacking energy: -157.602 Base-Backbone interact. energy: -0.052 local terms energy: -144.034875 where: bonds (distance) C4'-P energy: -19.993 bonds (distance) P-C4' energy: -24.104 flat angles C4'-P-C4' energy: -31.256 flat angles P-C4'-P energy: -21.966 tors. eta vs tors. theta energy: -46.716 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -561.594496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.594496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.835305 (E_RNA) where: Base-Base interactions energy: -407.658 where: short stacking energy: -154.665 Base-Backbone interact. energy: -0.006 local terms energy: -154.171574 where: bonds (distance) C4'-P energy: -18.770 bonds (distance) P-C4' energy: -34.367 flat angles C4'-P-C4' energy: -30.513 flat angles P-C4'-P energy: -20.895 tors. eta vs tors. theta energy: -49.627 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: 2 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -554.406492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.406492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.629726 (E_RNA) where: Base-Base interactions energy: -394.599 where: short stacking energy: -148.448 Base-Backbone interact. energy: -0.001 local terms energy: -160.029642 where: bonds (distance) C4'-P energy: -26.024 bonds (distance) P-C4' energy: -25.951 flat angles C4'-P-C4' energy: -33.711 flat angles P-C4'-P energy: -23.012 tors. eta vs tors. theta energy: -51.331 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -551.057777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.057777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.649993 (E_RNA) where: Base-Base interactions energy: -400.237 where: short stacking energy: -155.162 Base-Backbone interact. energy: -0.001 local terms energy: -151.412530 where: bonds (distance) C4'-P energy: -23.226 bonds (distance) P-C4' energy: -25.911 flat angles C4'-P-C4' energy: -29.049 flat angles P-C4'-P energy: -23.092 tors. eta vs tors. theta energy: -50.135 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: 9, replica: 10 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -542.142552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.142552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.595664 (E_RNA) where: Base-Base interactions energy: -408.808 where: short stacking energy: -152.628 Base-Backbone interact. energy: -0.003 local terms energy: -133.783804 where: bonds (distance) C4'-P energy: -23.568 bonds (distance) P-C4' energy: -15.438 flat angles C4'-P-C4' energy: -29.107 flat angles P-C4'-P energy: -17.681 tors. eta vs tors. theta energy: -47.989 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -481.849709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.849709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.490594 (E_RNA) where: Base-Base interactions energy: -366.511 where: short stacking energy: -145.077 Base-Backbone interact. energy: -0.004 local terms energy: -138.976160 where: bonds (distance) C4'-P energy: -26.652 bonds (distance) P-C4' energy: -30.218 flat angles C4'-P-C4' energy: -22.870 flat angles P-C4'-P energy: -16.634 tors. eta vs tors. theta energy: -42.602 Dist. restrs. and SS energy: 23.641 (S_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: 402 Temperature: 0.900000 Total energy: -594.426145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.426145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.826950 (E_RNA) where: Base-Base interactions energy: -434.838 where: short stacking energy: -172.885 Base-Backbone interact. energy: -0.001 local terms energy: -159.988100 where: bonds (distance) C4'-P energy: -22.036 bonds (distance) P-C4' energy: -24.985 flat angles C4'-P-C4' energy: -35.411 flat angles P-C4'-P energy: -28.087 tors. eta vs tors. theta energy: -49.468 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: 2, replica: 9 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -587.714251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.714251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.017343 (E_RNA) where: Base-Base interactions energy: -436.378 where: short stacking energy: -169.964 Base-Backbone interact. energy: -0.003 local terms energy: -151.637148 where: bonds (distance) C4'-P energy: -25.990 bonds (distance) P-C4' energy: -29.813 flat angles C4'-P-C4' energy: -30.399 flat angles P-C4'-P energy: -16.406 tors. eta vs tors. theta energy: -49.030 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -586.768568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.768568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.063278 (E_RNA) where: Base-Base interactions energy: -428.150 where: short stacking energy: -161.696 Base-Backbone interact. energy: -0.001 local terms energy: -158.911473 where: bonds (distance) C4'-P energy: -26.599 bonds (distance) P-C4' energy: -29.673 flat angles C4'-P-C4' energy: -25.394 flat angles P-C4'-P energy: -23.394 tors. eta vs tors. theta energy: -53.851 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: 5 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -584.152774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.152774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.760052 (E_RNA) where: Base-Base interactions energy: -421.358 where: short stacking energy: -168.169 Base-Backbone interact. energy: -0.002 local terms energy: -163.399595 where: bonds (distance) C4'-P energy: -30.171 bonds (distance) P-C4' energy: -26.135 flat angles C4'-P-C4' energy: -31.431 flat angles P-C4'-P energy: -24.784 tors. eta vs tors. theta energy: -50.879 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: 5, replica: 7 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -568.237374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.237374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.375952 (E_RNA) where: Base-Base interactions energy: -420.510 where: short stacking energy: -159.892 Base-Backbone interact. energy: -0.009 local terms energy: -147.857124 where: bonds (distance) C4'-P energy: -22.268 bonds (distance) P-C4' energy: -21.164 flat angles C4'-P-C4' energy: -31.650 flat angles P-C4'-P energy: -20.946 tors. eta vs tors. theta energy: -51.829 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: 4 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -565.687007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.687007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.208446 (E_RNA) where: Base-Base interactions energy: -415.159 where: short stacking energy: -159.398 Base-Backbone interact. energy: -0.001 local terms energy: -151.048861 where: bonds (distance) C4'-P energy: -24.115 bonds (distance) P-C4' energy: -26.494 flat angles C4'-P-C4' energy: -31.026 flat angles P-C4'-P energy: -23.440 tors. eta vs tors. theta energy: -45.974 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: 8 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -546.278715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.278715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.421775 (E_RNA) where: Base-Base interactions energy: -402.546 where: short stacking energy: -149.900 Base-Backbone interact. energy: -0.015 local terms energy: -143.860693 where: bonds (distance) C4'-P energy: -26.634 bonds (distance) P-C4' energy: -25.965 flat angles C4'-P-C4' energy: -27.877 flat angles P-C4'-P energy: -16.708 tors. eta vs tors. theta energy: -46.677 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -551.509658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.509658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.896045 (E_RNA) where: Base-Base interactions energy: -408.281 where: short stacking energy: -159.638 Base-Backbone interact. energy: -0.214 local terms energy: -143.457229 where: bonds (distance) C4'-P energy: -20.824 bonds (distance) P-C4' energy: -20.099 flat angles C4'-P-C4' energy: -29.776 flat angles P-C4'-P energy: -24.047 tors. eta vs tors. theta energy: -48.711 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -544.642181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.642181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.891590 (E_RNA) where: Base-Base interactions energy: -403.759 where: short stacking energy: -149.149 Base-Backbone interact. energy: -0.027 local terms energy: -141.105247 where: bonds (distance) C4'-P energy: -18.256 bonds (distance) P-C4' energy: -22.538 flat angles C4'-P-C4' energy: -32.013 flat angles P-C4'-P energy: -22.002 tors. eta vs tors. theta energy: -46.296 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: 10, replica: 3 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -466.878164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.878164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.480375 (E_RNA) where: Base-Base interactions energy: -349.159 where: short stacking energy: -130.499 Base-Backbone interact. energy: -0.611 local terms energy: -143.710374 where: bonds (distance) C4'-P energy: -22.456 bonds (distance) P-C4' energy: -29.826 flat angles C4'-P-C4' energy: -28.912 flat angles P-C4'-P energy: -19.740 tors. eta vs tors. theta energy: -42.776 Dist. restrs. and SS energy: 26.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -592.858759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.858759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.998833 (E_RNA) where: Base-Base interactions energy: -439.945 where: short stacking energy: -169.265 Base-Backbone interact. energy: -0.001 local terms energy: -153.052102 where: bonds (distance) C4'-P energy: -27.426 bonds (distance) P-C4' energy: -20.923 flat angles C4'-P-C4' energy: -32.249 flat angles P-C4'-P energy: -22.393 tors. eta vs tors. theta energy: -50.060 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: 9 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -580.244056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.244056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.336783 (E_RNA) where: Base-Base interactions energy: -415.341 where: short stacking energy: -159.143 Base-Backbone interact. energy: -0.325 local terms energy: -164.671194 where: bonds (distance) C4'-P energy: -31.348 bonds (distance) P-C4' energy: -31.779 flat angles C4'-P-C4' energy: -28.541 flat angles P-C4'-P energy: -26.627 tors. eta vs tors. theta energy: -46.375 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: 1 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -581.278337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.278337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.684441 (E_RNA) where: Base-Base interactions energy: -421.136 where: short stacking energy: -163.864 Base-Backbone interact. energy: -0.002 local terms energy: -160.546279 where: bonds (distance) C4'-P energy: -25.907 bonds (distance) P-C4' energy: -29.163 flat angles C4'-P-C4' energy: -32.700 flat angles P-C4'-P energy: -22.269 tors. eta vs tors. theta energy: -50.507 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -583.416058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.416058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.861133 (E_RNA) where: Base-Base interactions energy: -421.721 where: short stacking energy: -160.482 Base-Backbone interact. energy: -0.002 local terms energy: -162.137492 where: bonds (distance) C4'-P energy: -28.981 bonds (distance) P-C4' energy: -25.818 flat angles C4'-P-C4' energy: -32.240 flat angles P-C4'-P energy: -25.259 tors. eta vs tors. theta energy: -49.840 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: 5, replica: 7 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -567.411721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.411721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.929918 (E_RNA) where: Base-Base interactions energy: -411.897 where: short stacking energy: -154.867 Base-Backbone interact. energy: -0.006 local terms energy: -156.026555 where: bonds (distance) C4'-P energy: -32.792 bonds (distance) P-C4' energy: -22.462 flat angles C4'-P-C4' energy: -28.671 flat angles P-C4'-P energy: -24.539 tors. eta vs tors. theta energy: -47.562 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -566.073711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.073711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.556670 (E_RNA) where: Base-Base interactions energy: -424.016 where: short stacking energy: -161.778 Base-Backbone interact. energy: -0.003 local terms energy: -142.537645 where: bonds (distance) C4'-P energy: -20.144 bonds (distance) P-C4' energy: -28.844 flat angles C4'-P-C4' energy: -24.908 flat angles P-C4'-P energy: -18.944 tors. eta vs tors. theta energy: -49.698 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: 7, replica: 4 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -570.745073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.745073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.895976 (E_RNA) where: Base-Base interactions energy: -413.556 where: short stacking energy: -155.024 Base-Backbone interact. energy: -0.000 local terms energy: -157.339317 where: bonds (distance) C4'-P energy: -27.140 bonds (distance) P-C4' energy: -19.989 flat angles C4'-P-C4' energy: -32.494 flat angles P-C4'-P energy: -26.122 tors. eta vs tors. theta energy: -51.595 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: 10 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -543.025192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.025192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.422978 (E_RNA) where: Base-Base interactions energy: -390.914 where: short stacking energy: -150.634 Base-Backbone interact. energy: -0.000 local terms energy: -152.508919 where: bonds (distance) C4'-P energy: -24.524 bonds (distance) P-C4' energy: -32.215 flat angles C4'-P-C4' energy: -29.619 flat angles P-C4'-P energy: -19.010 tors. eta vs tors. theta energy: -47.141 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: 9, replica: 2 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -540.440839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.440839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.298973 (E_RNA) where: Base-Base interactions energy: -392.321 where: short stacking energy: -152.422 Base-Backbone interact. energy: -0.001 local terms energy: -148.977320 where: bonds (distance) C4'-P energy: -25.293 bonds (distance) P-C4' energy: -26.369 flat angles C4'-P-C4' energy: -27.747 flat angles P-C4'-P energy: -21.627 tors. eta vs tors. theta energy: -47.941 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -465.041652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.041652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.430636 (E_RNA) where: Base-Base interactions energy: -365.301 where: short stacking energy: -138.431 Base-Backbone interact. energy: -0.002 local terms energy: -127.126805 where: bonds (distance) C4'-P energy: -13.154 bonds (distance) P-C4' energy: -22.451 flat angles C4'-P-C4' energy: -25.155 flat angles P-C4'-P energy: -21.653 tors. eta vs tors. theta energy: -44.714 Dist. restrs. and SS energy: 27.389 (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: 6 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -593.077581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.077581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.200459 (E_RNA) where: Base-Base interactions energy: -432.832 where: short stacking energy: -162.256 Base-Backbone interact. energy: -0.001 local terms energy: -160.367874 where: bonds (distance) C4'-P energy: -24.501 bonds (distance) P-C4' energy: -31.778 flat angles C4'-P-C4' energy: -27.379 flat angles P-C4'-P energy: -28.078 tors. eta vs tors. theta energy: -48.632 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -585.071071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.071071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.170428 (E_RNA) where: Base-Base interactions energy: -423.356 where: short stacking energy: -160.495 Base-Backbone interact. energy: -0.000 local terms energy: -161.814058 where: bonds (distance) C4'-P energy: -27.195 bonds (distance) P-C4' energy: -25.889 flat angles C4'-P-C4' energy: -33.449 flat angles P-C4'-P energy: -25.585 tors. eta vs tors. theta energy: -49.696 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -580.803684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.803684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.981119 (E_RNA) where: Base-Base interactions energy: -426.118 where: short stacking energy: -157.068 Base-Backbone interact. energy: -0.001 local terms energy: -154.862144 where: bonds (distance) C4'-P energy: -20.105 bonds (distance) P-C4' energy: -26.413 flat angles C4'-P-C4' energy: -32.874 flat angles P-C4'-P energy: -24.940 tors. eta vs tors. theta energy: -50.530 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -578.599443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.599443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.866568 (E_RNA) where: Base-Base interactions energy: -411.923 where: short stacking energy: -161.309 Base-Backbone interact. energy: -0.001 local terms energy: -166.942199 where: bonds (distance) C4'-P energy: -29.022 bonds (distance) P-C4' energy: -31.831 flat angles C4'-P-C4' energy: -30.320 flat angles P-C4'-P energy: -23.912 tors. eta vs tors. theta energy: -51.857 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: 8 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -567.020610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.020610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.232855 (E_RNA) where: Base-Base interactions energy: -421.169 where: short stacking energy: -157.478 Base-Backbone interact. energy: -0.006 local terms energy: -146.058541 where: bonds (distance) C4'-P energy: -21.413 bonds (distance) P-C4' energy: -21.258 flat angles C4'-P-C4' energy: -30.349 flat angles P-C4'-P energy: -22.360 tors. eta vs tors. theta energy: -50.678 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: 7 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -565.894944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.894944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.031405 (E_RNA) where: Base-Base interactions energy: -407.747 where: short stacking energy: -153.479 Base-Backbone interact. energy: 1.078 local terms energy: -159.361658 where: bonds (distance) C4'-P energy: -24.342 bonds (distance) P-C4' energy: -27.297 flat angles C4'-P-C4' energy: -32.413 flat angles P-C4'-P energy: -26.097 tors. eta vs tors. theta energy: -49.211 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: 10 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -554.329290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.329290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.712514 (E_RNA) where: Base-Base interactions energy: -400.806 where: short stacking energy: -150.952 Base-Backbone interact. energy: -0.008 local terms energy: -153.898113 where: bonds (distance) C4'-P energy: -31.939 bonds (distance) P-C4' energy: -24.000 flat angles C4'-P-C4' energy: -27.173 flat angles P-C4'-P energy: -20.502 tors. eta vs tors. theta energy: -50.284 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: 4 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -548.093490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.093490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.579998 (E_RNA) where: Base-Base interactions energy: -392.289 where: short stacking energy: -149.789 Base-Backbone interact. energy: -0.002 local terms energy: -156.288612 where: bonds (distance) C4'-P energy: -25.279 bonds (distance) P-C4' energy: -30.434 flat angles C4'-P-C4' energy: -28.048 flat angles P-C4'-P energy: -24.912 tors. eta vs tors. theta energy: -47.616 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -545.616504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.616504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.035884 (E_RNA) where: Base-Base interactions energy: -413.937 where: short stacking energy: -160.976 Base-Backbone interact. energy: -0.001 local terms energy: -134.384060 where: bonds (distance) C4'-P energy: -18.017 bonds (distance) P-C4' energy: -22.328 flat angles C4'-P-C4' energy: -22.178 flat angles P-C4'-P energy: -22.925 tors. eta vs tors. theta energy: -48.937 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.286 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -463.763853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.763853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.164554 (E_RNA) where: Base-Base interactions energy: -358.702 where: short stacking energy: -133.871 Base-Backbone interact. energy: -0.033 local terms energy: -129.429794 where: bonds (distance) C4'-P energy: -23.151 bonds (distance) P-C4' energy: -19.350 flat angles C4'-P-C4' energy: -28.126 flat angles P-C4'-P energy: -15.269 tors. eta vs tors. theta energy: -43.534 Dist. restrs. and SS energy: 24.401 (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: 405 Temperature: 0.900000 Total energy: -580.543396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.543396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.924924 (E_RNA) where: Base-Base interactions energy: -424.214 where: short stacking energy: -163.906 Base-Backbone interact. energy: -0.003 local terms energy: -157.179653 where: bonds (distance) C4'-P energy: -25.297 bonds (distance) P-C4' energy: -26.619 flat angles C4'-P-C4' energy: -30.411 flat angles P-C4'-P energy: -25.999 tors. eta vs tors. theta energy: -48.853 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.472 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -595.189060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.189060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.225197 (E_RNA) where: Base-Base interactions energy: -435.197 where: short stacking energy: -165.313 Base-Backbone interact. energy: -0.001 local terms energy: -160.027070 where: bonds (distance) C4'-P energy: -24.347 bonds (distance) P-C4' energy: -27.023 flat angles C4'-P-C4' energy: -34.633 flat angles P-C4'-P energy: -24.088 tors. eta vs tors. theta energy: -49.936 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -589.563954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.563954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.596036 (E_RNA) where: Base-Base interactions energy: -432.869 where: short stacking energy: -169.495 Base-Backbone interact. energy: -0.001 local terms energy: -156.726734 where: bonds (distance) C4'-P energy: -24.640 bonds (distance) P-C4' energy: -25.555 flat angles C4'-P-C4' energy: -31.450 flat angles P-C4'-P energy: -25.620 tors. eta vs tors. theta energy: -49.462 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: 4, replica: 5 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -582.697318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.697318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.276231 (E_RNA) where: Base-Base interactions energy: -417.322 where: short stacking energy: -159.724 Base-Backbone interact. energy: -0.000 local terms energy: -165.954389 where: bonds (distance) C4'-P energy: -24.604 bonds (distance) P-C4' energy: -31.653 flat angles C4'-P-C4' energy: -33.910 flat angles P-C4'-P energy: -26.467 tors. eta vs tors. theta energy: -49.321 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: 5, replica: 8 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -565.584802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.584802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.951599 (E_RNA) where: Base-Base interactions energy: -410.893 where: short stacking energy: -156.956 Base-Backbone interact. energy: -0.015 local terms energy: -155.044013 where: bonds (distance) C4'-P energy: -27.491 bonds (distance) P-C4' energy: -27.527 flat angles C4'-P-C4' energy: -25.024 flat angles P-C4'-P energy: -25.424 tors. eta vs tors. theta energy: -49.578 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: 7 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -553.193130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.193130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.476778 (E_RNA) where: Base-Base interactions energy: -411.018 where: short stacking energy: -156.196 Base-Backbone interact. energy: -0.000 local terms energy: -142.458647 where: bonds (distance) C4'-P energy: -20.256 bonds (distance) P-C4' energy: -26.415 flat angles C4'-P-C4' energy: -30.482 flat angles P-C4'-P energy: -16.727 tors. eta vs tors. theta energy: -48.578 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -532.467086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.467086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.308706 (E_RNA) where: Base-Base interactions energy: -396.391 where: short stacking energy: -152.146 Base-Backbone interact. energy: -0.009 local terms energy: -136.909302 where: bonds (distance) C4'-P energy: -25.130 bonds (distance) P-C4' energy: -23.009 flat angles C4'-P-C4' energy: -26.936 flat angles P-C4'-P energy: -18.039 tors. eta vs tors. theta energy: -43.796 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -549.706498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.706498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.918759 (E_RNA) where: Base-Base interactions energy: -407.967 where: short stacking energy: -153.629 Base-Backbone interact. energy: -0.001 local terms energy: -142.332450 where: bonds (distance) C4'-P energy: -11.894 bonds (distance) P-C4' energy: -27.258 flat angles C4'-P-C4' energy: -32.858 flat angles P-C4'-P energy: -21.960 tors. eta vs tors. theta energy: -48.363 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.381 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -537.727381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.727381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.300239 (E_RNA) where: Base-Base interactions energy: -399.343 where: short stacking energy: -152.638 Base-Backbone interact. energy: -0.019 local terms energy: -138.937524 where: bonds (distance) C4'-P energy: -21.002 bonds (distance) P-C4' energy: -25.386 flat angles C4'-P-C4' energy: -31.904 flat angles P-C4'-P energy: -12.612 tors. eta vs tors. theta energy: -48.033 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: 10, replica: 3 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -483.322051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.322051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.648219 (E_RNA) where: Base-Base interactions energy: -356.218 where: short stacking energy: -138.301 Base-Backbone interact. energy: -0.002 local terms energy: -154.427892 where: bonds (distance) C4'-P energy: -30.049 bonds (distance) P-C4' energy: -28.574 flat angles C4'-P-C4' energy: -29.487 flat angles P-C4'-P energy: -19.454 tors. eta vs tors. theta energy: -46.864 Dist. restrs. and SS energy: 27.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -596.113469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.113469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.172317 (E_RNA) where: Base-Base interactions energy: -432.195 where: short stacking energy: -165.420 Base-Backbone interact. energy: -0.005 local terms energy: -163.971645 where: bonds (distance) C4'-P energy: -27.796 bonds (distance) P-C4' energy: -31.490 flat angles C4'-P-C4' energy: -33.544 flat angles P-C4'-P energy: -20.928 tors. eta vs tors. theta energy: -50.214 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: 6 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -589.620924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.620924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.841803 (E_RNA) where: Base-Base interactions energy: -427.749 where: short stacking energy: -162.933 Base-Backbone interact. energy: -0.221 local terms energy: -161.974300 where: bonds (distance) C4'-P energy: -24.607 bonds (distance) P-C4' energy: -26.255 flat angles C4'-P-C4' energy: -34.394 flat angles P-C4'-P energy: -26.951 tors. eta vs tors. theta energy: -49.767 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -594.985531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.985531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.299477 (E_RNA) where: Base-Base interactions energy: -431.632 where: short stacking energy: -170.166 Base-Backbone interact. energy: -0.000 local terms energy: -163.666553 where: bonds (distance) C4'-P energy: -27.811 bonds (distance) P-C4' energy: -28.147 flat angles C4'-P-C4' energy: -33.928 flat angles P-C4'-P energy: -24.524 tors. eta vs tors. theta energy: -49.256 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: 9 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -584.305512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.305512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.826561 (E_RNA) where: Base-Base interactions energy: -412.417 where: short stacking energy: -156.385 Base-Backbone interact. energy: -0.000 local terms energy: -172.409282 where: bonds (distance) C4'-P energy: -28.831 bonds (distance) P-C4' energy: -31.059 flat angles C4'-P-C4' energy: -34.111 flat angles P-C4'-P energy: -27.243 tors. eta vs tors. theta energy: -51.165 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -564.706410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.706410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.041095 (E_RNA) where: Base-Base interactions energy: -411.840 where: short stacking energy: -162.800 Base-Backbone interact. energy: -0.165 local terms energy: -153.036233 where: bonds (distance) C4'-P energy: -19.107 bonds (distance) P-C4' energy: -26.815 flat angles C4'-P-C4' energy: -31.011 flat angles P-C4'-P energy: -26.675 tors. eta vs tors. theta energy: -49.428 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: 406 Temperature: 1.150000 Total energy: -565.108872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.108872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.438263 (E_RNA) where: Base-Base interactions energy: -413.218 where: short stacking energy: -159.696 Base-Backbone interact. energy: -0.001 local terms energy: -153.610420 where: bonds (distance) C4'-P energy: -24.128 bonds (distance) P-C4' energy: -26.726 flat angles C4'-P-C4' energy: -32.231 flat angles P-C4'-P energy: -21.571 tors. eta vs tors. theta energy: -48.954 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.391 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -552.669922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.669922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.179083 (E_RNA) where: Base-Base interactions energy: -398.902 where: short stacking energy: -154.128 Base-Backbone interact. energy: -0.004 local terms energy: -154.945324 where: bonds (distance) C4'-P energy: -19.967 bonds (distance) P-C4' energy: -28.759 flat angles C4'-P-C4' energy: -33.226 flat angles P-C4'-P energy: -24.555 tors. eta vs tors. theta energy: -48.439 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.672 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -524.724996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.724996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.348627 (E_RNA) where: Base-Base interactions energy: -380.929 where: short stacking energy: -145.612 Base-Backbone interact. energy: -0.417 local terms energy: -144.027513 where: bonds (distance) C4'-P energy: -24.195 bonds (distance) P-C4' energy: -27.222 flat angles C4'-P-C4' energy: -26.190 flat angles P-C4'-P energy: -19.393 tors. eta vs tors. theta energy: -47.028 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -532.725707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.725707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.637011 (E_RNA) where: Base-Base interactions energy: -387.861 where: short stacking energy: -147.634 Base-Backbone interact. energy: -0.007 local terms energy: -145.768957 where: bonds (distance) C4'-P energy: -23.498 bonds (distance) P-C4' energy: -23.219 flat angles C4'-P-C4' energy: -30.764 flat angles P-C4'-P energy: -22.333 tors. eta vs tors. theta energy: -45.955 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -471.639924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.639924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.027496 (E_RNA) where: Base-Base interactions energy: -361.147 where: short stacking energy: -145.092 Base-Backbone interact. energy: -0.276 local terms energy: -139.604022 where: bonds (distance) C4'-P energy: -20.465 bonds (distance) P-C4' energy: -25.452 flat angles C4'-P-C4' energy: -27.384 flat angles P-C4'-P energy: -19.712 tors. eta vs tors. theta energy: -46.592 Dist. restrs. and SS energy: 29.388 (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: 1 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -596.380377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.380377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.416614 (E_RNA) where: Base-Base interactions energy: -434.333 where: short stacking energy: -165.459 Base-Backbone interact. energy: -0.003 local terms energy: -162.080779 where: bonds (distance) C4'-P energy: -30.346 bonds (distance) P-C4' energy: -25.873 flat angles C4'-P-C4' energy: -30.761 flat angles P-C4'-P energy: -25.231 tors. eta vs tors. theta energy: -49.871 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -593.267264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.267264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.494787 (E_RNA) where: Base-Base interactions energy: -428.141 where: short stacking energy: -164.525 Base-Backbone interact. energy: -0.001 local terms energy: -165.352586 where: bonds (distance) C4'-P energy: -27.559 bonds (distance) P-C4' energy: -31.149 flat angles C4'-P-C4' energy: -32.907 flat angles P-C4'-P energy: -24.553 tors. eta vs tors. theta energy: -49.186 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -583.036443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.036443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.203121 (E_RNA) where: Base-Base interactions energy: -427.991 where: short stacking energy: -165.201 Base-Backbone interact. energy: -0.003 local terms energy: -156.874222 where: bonds (distance) C4'-P energy: -24.840 bonds (distance) P-C4' energy: -28.000 flat angles C4'-P-C4' energy: -29.153 flat angles P-C4'-P energy: -24.707 tors. eta vs tors. theta energy: -50.174 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.665 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -573.896265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.896265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.196011 (E_RNA) where: Base-Base interactions energy: -425.052 where: short stacking energy: -165.028 Base-Backbone interact. energy: -0.009 local terms energy: -149.134806 where: bonds (distance) C4'-P energy: -26.143 bonds (distance) P-C4' energy: -23.430 flat angles C4'-P-C4' energy: -34.272 flat angles P-C4'-P energy: -14.096 tors. eta vs tors. theta energy: -51.194 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: 407 Temperature: 1.100000 Total energy: -580.467724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.467724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.924862 (E_RNA) where: Base-Base interactions energy: -416.456 where: short stacking energy: -159.807 Base-Backbone interact. energy: -0.001 local terms energy: -164.467869 where: bonds (distance) C4'-P energy: -31.476 bonds (distance) P-C4' energy: -29.505 flat angles C4'-P-C4' energy: -28.412 flat angles P-C4'-P energy: -23.439 tors. eta vs tors. theta energy: -51.636 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -567.296893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.296893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.591287 (E_RNA) where: Base-Base interactions energy: -425.494 where: short stacking energy: -164.093 Base-Backbone interact. energy: -0.003 local terms energy: -142.094031 where: bonds (distance) C4'-P energy: -23.010 bonds (distance) P-C4' energy: -23.064 flat angles C4'-P-C4' energy: -27.329 flat angles P-C4'-P energy: -20.384 tors. eta vs tors. theta energy: -48.307 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: 7 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -557.061381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.061381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.577918 (E_RNA) where: Base-Base interactions energy: -409.433 where: short stacking energy: -157.010 Base-Backbone interact. energy: -0.003 local terms energy: -148.142525 where: bonds (distance) C4'-P energy: -16.025 bonds (distance) P-C4' energy: -25.861 flat angles C4'-P-C4' energy: -29.319 flat angles P-C4'-P energy: -25.672 tors. eta vs tors. theta energy: -51.265 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: 8, replica: 4 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -547.586954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.586954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.133785 (E_RNA) where: Base-Base interactions energy: -400.879 where: short stacking energy: -154.228 Base-Backbone interact. energy: -0.000 local terms energy: -147.254579 where: bonds (distance) C4'-P energy: -25.386 bonds (distance) P-C4' energy: -22.331 flat angles C4'-P-C4' energy: -31.948 flat angles P-C4'-P energy: -17.773 tors. eta vs tors. theta energy: -49.816 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -535.499861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.499861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.046872 (E_RNA) where: Base-Base interactions energy: -399.822 where: short stacking energy: -153.616 Base-Backbone interact. energy: -0.002 local terms energy: -136.223338 where: bonds (distance) C4'-P energy: -24.960 bonds (distance) P-C4' energy: -17.894 flat angles C4'-P-C4' energy: -30.087 flat angles P-C4'-P energy: -17.757 tors. eta vs tors. theta energy: -45.526 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -483.345166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.345166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.670229 (E_RNA) where: Base-Base interactions energy: -381.111 where: short stacking energy: -145.149 Base-Backbone interact. energy: -0.009 local terms energy: -128.550409 where: bonds (distance) C4'-P energy: -13.538 bonds (distance) P-C4' energy: -23.002 flat angles C4'-P-C4' energy: -28.286 flat angles P-C4'-P energy: -16.756 tors. eta vs tors. theta energy: -46.969 Dist. restrs. and SS energy: 26.325 (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: 408 Temperature: 0.900000 Total energy: -596.502960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.502960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.766868 (E_RNA) where: Base-Base interactions energy: -428.784 where: short stacking energy: -164.152 Base-Backbone interact. energy: -0.001 local terms energy: -168.527703 where: bonds (distance) C4'-P energy: -22.907 bonds (distance) P-C4' energy: -32.570 flat angles C4'-P-C4' energy: -34.746 flat angles P-C4'-P energy: -26.880 tors. eta vs tors. theta energy: -51.424 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.546 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -586.743247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.743247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.090476 (E_RNA) where: Base-Base interactions energy: -423.712 where: short stacking energy: -165.920 Base-Backbone interact. energy: -0.002 local terms energy: -163.376300 where: bonds (distance) C4'-P energy: -26.508 bonds (distance) P-C4' energy: -28.259 flat angles C4'-P-C4' energy: -35.611 flat angles P-C4'-P energy: -22.818 tors. eta vs tors. theta energy: -50.180 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -586.961245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.961245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.232883 (E_RNA) where: Base-Base interactions energy: -423.132 where: short stacking energy: -164.652 Base-Backbone interact. energy: -0.001 local terms energy: -164.309840 where: bonds (distance) C4'-P energy: -24.056 bonds (distance) P-C4' energy: -30.959 flat angles C4'-P-C4' energy: -34.252 flat angles P-C4'-P energy: -25.583 tors. eta vs tors. theta energy: -49.461 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -568.448811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.448811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.625378 (E_RNA) where: Base-Base interactions energy: -416.283 where: short stacking energy: -158.058 Base-Backbone interact. energy: -0.001 local terms energy: -152.445615 where: bonds (distance) C4'-P energy: -23.796 bonds (distance) P-C4' energy: -25.443 flat angles C4'-P-C4' energy: -30.419 flat angles P-C4'-P energy: -24.540 tors. eta vs tors. theta energy: -48.248 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -568.009769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.009769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.331830 (E_RNA) where: Base-Base interactions energy: -421.299 where: short stacking energy: -161.999 Base-Backbone interact. energy: -0.001 local terms energy: -147.032583 where: bonds (distance) C4'-P energy: -28.036 bonds (distance) P-C4' energy: -18.209 flat angles C4'-P-C4' energy: -30.496 flat angles P-C4'-P energy: -24.065 tors. eta vs tors. theta energy: -46.227 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -564.835247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.835247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.019744 (E_RNA) where: Base-Base interactions energy: -413.372 where: short stacking energy: -156.745 Base-Backbone interact. energy: -0.006 local terms energy: -151.642189 where: bonds (distance) C4'-P energy: -26.802 bonds (distance) P-C4' energy: -18.979 flat angles C4'-P-C4' energy: -30.217 flat angles P-C4'-P energy: -23.948 tors. eta vs tors. theta energy: -51.696 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -553.807720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.807720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.357571 (E_RNA) where: Base-Base interactions energy: -415.443 where: short stacking energy: -161.163 Base-Backbone interact. energy: -0.022 local terms energy: -138.892581 where: bonds (distance) C4'-P energy: -16.941 bonds (distance) P-C4' energy: -26.972 flat angles C4'-P-C4' energy: -27.026 flat angles P-C4'-P energy: -21.120 tors. eta vs tors. theta energy: -46.834 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -539.832017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.832017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.066177 (E_RNA) where: Base-Base interactions energy: -403.708 where: short stacking energy: -153.105 Base-Backbone interact. energy: -0.033 local terms energy: -138.414554 where: bonds (distance) C4'-P energy: -21.515 bonds (distance) P-C4' energy: -24.454 flat angles C4'-P-C4' energy: -23.532 flat angles P-C4'-P energy: -20.837 tors. eta vs tors. theta energy: -48.076 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.089 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -466.799708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.799708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.561147 (E_RNA) where: Base-Base interactions energy: -361.091 where: short stacking energy: -146.065 Base-Backbone interact. energy: -0.001 local terms energy: -136.577596 where: bonds (distance) C4'-P energy: -13.735 bonds (distance) P-C4' energy: -21.005 flat angles C4'-P-C4' energy: -31.710 flat angles P-C4'-P energy: -24.164 tors. eta vs tors. theta energy: -45.964 Dist. restrs. and SS energy: 27.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.108 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -526.557961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.557961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.215646 (E_RNA) where: Base-Base interactions energy: -390.539 where: short stacking energy: -147.197 Base-Backbone interact. energy: -0.053 local terms energy: -136.622959 where: bonds (distance) C4'-P energy: -17.769 bonds (distance) P-C4' energy: -24.648 flat angles C4'-P-C4' energy: -28.420 flat angles P-C4'-P energy: -19.335 tors. eta vs tors. theta energy: -46.450 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: 1, replica: 5 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -598.481031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.481031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.821861 (E_RNA) where: Base-Base interactions energy: -432.232 where: short stacking energy: -166.960 Base-Backbone interact. energy: -0.001 local terms energy: -166.588898 where: bonds (distance) C4'-P energy: -25.935 bonds (distance) P-C4' energy: -28.372 flat angles C4'-P-C4' energy: -34.307 flat angles P-C4'-P energy: -28.305 tors. eta vs tors. theta energy: -49.670 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: 409 Temperature: 0.950000 Total energy: -594.478869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.478869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.560967 (E_RNA) where: Base-Base interactions energy: -430.826 where: short stacking energy: -166.269 Base-Backbone interact. energy: -0.000 local terms energy: -163.734594 where: bonds (distance) C4'-P energy: -24.272 bonds (distance) P-C4' energy: -27.989 flat angles C4'-P-C4' energy: -33.531 flat angles P-C4'-P energy: -27.533 tors. eta vs tors. theta energy: -50.410 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: 8 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -597.189354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.189354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.355083 (E_RNA) where: Base-Base interactions energy: -430.571 where: short stacking energy: -164.961 Base-Backbone interact. energy: -0.012 local terms energy: -166.771636 where: bonds (distance) C4'-P energy: -32.520 bonds (distance) P-C4' energy: -27.386 flat angles C4'-P-C4' energy: -30.721 flat angles P-C4'-P energy: -26.290 tors. eta vs tors. theta energy: -49.855 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -588.309331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.309331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.496923 (E_RNA) where: Base-Base interactions energy: -431.360 where: short stacking energy: -167.246 Base-Backbone interact. energy: -0.008 local terms energy: -158.493623 where: bonds (distance) C4'-P energy: -20.340 bonds (distance) P-C4' energy: -33.127 flat angles C4'-P-C4' energy: -30.336 flat angles P-C4'-P energy: -23.941 tors. eta vs tors. theta energy: -50.749 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.365 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -560.729830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.729830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.122049 (E_RNA) where: Base-Base interactions energy: -412.743 where: short stacking energy: -159.439 Base-Backbone interact. energy: -0.002 local terms energy: -149.310554 where: bonds (distance) C4'-P energy: -25.581 bonds (distance) P-C4' energy: -29.430 flat angles C4'-P-C4' energy: -27.572 flat angles P-C4'-P energy: -20.203 tors. eta vs tors. theta energy: -46.524 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.933 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -563.029186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.029186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.188185 (E_RNA) where: Base-Base interactions energy: -408.129 where: short stacking energy: -157.295 Base-Backbone interact. energy: -0.006 local terms energy: -155.053523 where: bonds (distance) C4'-P energy: -28.739 bonds (distance) P-C4' energy: -24.558 flat angles C4'-P-C4' energy: -30.955 flat angles P-C4'-P energy: -21.075 tors. eta vs tors. theta energy: -49.726 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -559.364628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.364628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.523204 (E_RNA) where: Base-Base interactions energy: -409.553 where: short stacking energy: -158.706 Base-Backbone interact. energy: -0.001 local terms energy: -149.969103 where: bonds (distance) C4'-P energy: -18.895 bonds (distance) P-C4' energy: -27.399 flat angles C4'-P-C4' energy: -29.059 flat angles P-C4'-P energy: -24.280 tors. eta vs tors. theta energy: -50.335 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -479.881056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.881056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.591174 (E_RNA) where: Base-Base interactions energy: -363.519 where: short stacking energy: -140.006 Base-Backbone interact. energy: -0.098 local terms energy: -141.973762 where: bonds (distance) C4'-P energy: -19.511 bonds (distance) P-C4' energy: -25.966 flat angles C4'-P-C4' energy: -28.382 flat angles P-C4'-P energy: -21.465 tors. eta vs tors. theta energy: -46.650 Dist. restrs. and SS energy: 25.710 (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: 409 Temperature: 1.300000 Total energy: -532.599192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.599192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.238038 (E_RNA) where: Base-Base interactions energy: -386.783 where: short stacking energy: -151.314 Base-Backbone interact. energy: 0.148 local terms energy: -146.603274 where: bonds (distance) C4'-P energy: -27.683 bonds (distance) P-C4' energy: -20.860 flat angles C4'-P-C4' energy: -31.107 flat angles P-C4'-P energy: -19.897 tors. eta vs tors. theta energy: -47.057 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: 10 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -521.189856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.189856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.185584 (E_RNA) where: Base-Base interactions energy: -393.584 where: short stacking energy: -147.847 Base-Backbone interact. energy: -0.007 local terms energy: -128.594902 where: bonds (distance) C4'-P energy: -18.860 bonds (distance) P-C4' energy: -29.945 flat angles C4'-P-C4' energy: -22.728 flat angles P-C4'-P energy: -13.365 tors. eta vs tors. theta energy: -43.698 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -596.496442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.496442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.766250 (E_RNA) where: Base-Base interactions energy: -432.144 where: short stacking energy: -168.252 Base-Backbone interact. energy: -0.002 local terms energy: -164.620209 where: bonds (distance) C4'-P energy: -29.257 bonds (distance) P-C4' energy: -24.108 flat angles C4'-P-C4' energy: -32.375 flat angles P-C4'-P energy: -27.806 tors. eta vs tors. theta energy: -51.074 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: 1 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -594.503948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.503948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.546502 (E_RNA) where: Base-Base interactions energy: -428.660 where: short stacking energy: -163.949 Base-Backbone interact. energy: -0.002 local terms energy: -165.885273 where: bonds (distance) C4'-P energy: -23.052 bonds (distance) P-C4' energy: -37.090 flat angles C4'-P-C4' energy: -31.826 flat angles P-C4'-P energy: -24.810 tors. eta vs tors. theta energy: -49.107 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: 6 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -584.355520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.355520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.812650 (E_RNA) where: Base-Base interactions energy: -427.188 where: short stacking energy: -166.071 Base-Backbone interact. energy: -0.001 local terms energy: -157.624126 where: bonds (distance) C4'-P energy: -23.257 bonds (distance) P-C4' energy: -28.561 flat angles C4'-P-C4' energy: -33.147 flat angles P-C4'-P energy: -22.097 tors. eta vs tors. theta energy: -50.563 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -591.388540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.388540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.564457 (E_RNA) where: Base-Base interactions energy: -422.927 where: short stacking energy: -163.879 Base-Backbone interact. energy: -0.001 local terms energy: -168.636858 where: bonds (distance) C4'-P energy: -30.034 bonds (distance) P-C4' energy: -28.190 flat angles C4'-P-C4' energy: -31.224 flat angles P-C4'-P energy: -28.029 tors. eta vs tors. theta energy: -51.159 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: 4 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -574.198414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.198414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.636846 (E_RNA) where: Base-Base interactions energy: -419.510 where: short stacking energy: -156.501 Base-Backbone interact. energy: -0.044 local terms energy: -155.082979 where: bonds (distance) C4'-P energy: -28.209 bonds (distance) P-C4' energy: -18.341 flat angles C4'-P-C4' energy: -33.828 flat angles P-C4'-P energy: -24.284 tors. eta vs tors. theta energy: -50.420 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -553.131394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.131394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.288708 (E_RNA) where: Base-Base interactions energy: -412.270 where: short stacking energy: -153.385 Base-Backbone interact. energy: -0.019 local terms energy: -140.999175 where: bonds (distance) C4'-P energy: -27.145 bonds (distance) P-C4' energy: -24.237 flat angles C4'-P-C4' energy: -22.044 flat angles P-C4'-P energy: -20.419 tors. eta vs tors. theta energy: -47.154 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -548.762404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.762404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.919759 (E_RNA) where: Base-Base interactions energy: -400.845 where: short stacking energy: -151.768 Base-Backbone interact. energy: -0.001 local terms energy: -148.073365 where: bonds (distance) C4'-P energy: -24.813 bonds (distance) P-C4' energy: -28.629 flat angles C4'-P-C4' energy: -30.920 flat angles P-C4'-P energy: -15.760 tors. eta vs tors. theta energy: -47.952 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -474.670849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.670849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.734548 (E_RNA) where: Base-Base interactions energy: -372.789 where: short stacking energy: -146.234 Base-Backbone interact. energy: -0.012 local terms energy: -125.933112 where: bonds (distance) C4'-P energy: -20.203 bonds (distance) P-C4' energy: -19.096 flat angles C4'-P-C4' energy: -29.933 flat angles P-C4'-P energy: -16.567 tors. eta vs tors. theta energy: -40.134 Dist. restrs. and SS energy: 24.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -536.758790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.758790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.993717 (E_RNA) where: Base-Base interactions energy: -401.643 where: short stacking energy: -151.659 Base-Backbone interact. energy: 0.082 local terms energy: -135.431834 where: bonds (distance) C4'-P energy: -24.872 bonds (distance) P-C4' energy: -19.879 flat angles C4'-P-C4' energy: -19.149 flat angles P-C4'-P energy: -22.086 tors. eta vs tors. theta energy: -49.447 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -528.081504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.081504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.517094 (E_RNA) where: Base-Base interactions energy: -391.673 where: short stacking energy: -148.283 Base-Backbone interact. energy: -0.001 local terms energy: -140.466356 where: bonds (distance) C4'-P energy: -19.677 bonds (distance) P-C4' energy: -26.141 flat angles C4'-P-C4' energy: -31.451 flat angles P-C4'-P energy: -19.636 tors. eta vs tors. theta energy: -43.561 Dist. restrs. and SS energy: 3.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.624 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -606.848381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.848381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.264533 (E_RNA) where: Base-Base interactions energy: -435.216 where: short stacking energy: -168.647 Base-Backbone interact. energy: -0.001 local terms energy: -172.047475 where: bonds (distance) C4'-P energy: -29.413 bonds (distance) P-C4' energy: -29.312 flat angles C4'-P-C4' energy: -34.428 flat angles P-C4'-P energy: -26.547 tors. eta vs tors. theta energy: -52.347 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -584.775492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.775492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.241939 (E_RNA) where: Base-Base interactions energy: -421.285 where: short stacking energy: -159.419 Base-Backbone interact. energy: -0.043 local terms energy: -163.914148 where: bonds (distance) C4'-P energy: -31.635 bonds (distance) P-C4' energy: -25.668 flat angles C4'-P-C4' energy: -33.166 flat angles P-C4'-P energy: -23.351 tors. eta vs tors. theta energy: -50.093 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -582.233409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.233409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.524210 (E_RNA) where: Base-Base interactions energy: -426.263 where: short stacking energy: -166.966 Base-Backbone interact. energy: -0.239 local terms energy: -156.023171 where: bonds (distance) C4'-P energy: -26.342 bonds (distance) P-C4' energy: -22.204 flat angles C4'-P-C4' energy: -35.072 flat angles P-C4'-P energy: -21.559 tors. eta vs tors. theta energy: -50.847 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: 8 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -584.599914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.599914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.940257 (E_RNA) where: Base-Base interactions energy: -421.917 where: short stacking energy: -164.781 Base-Backbone interact. energy: -0.156 local terms energy: -162.867261 where: bonds (distance) C4'-P energy: -27.567 bonds (distance) P-C4' energy: -30.647 flat angles C4'-P-C4' energy: -32.285 flat angles P-C4'-P energy: -23.810 tors. eta vs tors. theta energy: -48.559 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: 4 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -580.132042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.132042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.538367 (E_RNA) where: Base-Base interactions energy: -415.158 where: short stacking energy: -162.720 Base-Backbone interact. energy: -0.000 local terms energy: -165.380563 where: bonds (distance) C4'-P energy: -26.729 bonds (distance) P-C4' energy: -29.469 flat angles C4'-P-C4' energy: -36.857 flat angles P-C4'-P energy: -21.569 tors. eta vs tors. theta energy: -50.756 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -559.124623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.124623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.649754 (E_RNA) where: Base-Base interactions energy: -411.011 where: short stacking energy: -154.743 Base-Backbone interact. energy: -0.000 local terms energy: -148.637913 where: bonds (distance) C4'-P energy: -19.417 bonds (distance) P-C4' energy: -30.667 flat angles C4'-P-C4' energy: -27.362 flat angles P-C4'-P energy: -20.845 tors. eta vs tors. theta energy: -50.347 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -558.834828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.834828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.956390 (E_RNA) where: Base-Base interactions energy: -416.381 where: short stacking energy: -159.685 Base-Backbone interact. energy: -0.050 local terms energy: -142.524704 where: bonds (distance) C4'-P energy: -15.911 bonds (distance) P-C4' energy: -30.308 flat angles C4'-P-C4' energy: -29.894 flat angles P-C4'-P energy: -18.691 tors. eta vs tors. theta energy: -47.721 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -545.971520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.971520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.251109 (E_RNA) where: Base-Base interactions energy: -394.363 where: short stacking energy: -141.788 Base-Backbone interact. energy: -0.000 local terms energy: -151.888084 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -24.380 flat angles C4'-P-C4' energy: -30.884 flat angles P-C4'-P energy: -24.216 tors. eta vs tors. theta energy: -47.317 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: 3 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -465.016403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.016403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.897029 (E_RNA) where: Base-Base interactions energy: -357.154 where: short stacking energy: -147.134 Base-Backbone interact. energy: -0.011 local terms energy: -131.731991 where: bonds (distance) C4'-P energy: -22.409 bonds (distance) P-C4' energy: -18.889 flat angles C4'-P-C4' energy: -28.529 flat angles P-C4'-P energy: -19.371 tors. eta vs tors. theta energy: -42.535 Dist. restrs. and SS energy: 23.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -534.545892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.545892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.189700 (E_RNA) where: Base-Base interactions energy: -392.064 where: short stacking energy: -147.190 Base-Backbone interact. energy: -0.005 local terms energy: -143.120898 where: bonds (distance) C4'-P energy: -21.607 bonds (distance) P-C4' energy: -24.631 flat angles C4'-P-C4' energy: -29.274 flat angles P-C4'-P energy: -19.106 tors. eta vs tors. theta energy: -48.502 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -595.427757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.427757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.545540 (E_RNA) where: Base-Base interactions energy: -430.017 where: short stacking energy: -166.048 Base-Backbone interact. energy: -0.001 local terms energy: -165.582906 where: bonds (distance) C4'-P energy: -28.877 bonds (distance) P-C4' energy: -28.336 flat angles C4'-P-C4' energy: -31.184 flat angles P-C4'-P energy: -25.483 tors. eta vs tors. theta energy: -51.703 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -598.490439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.490439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.839814 (E_RNA) where: Base-Base interactions energy: -428.549 where: short stacking energy: -162.336 Base-Backbone interact. energy: 2.082 local terms energy: -172.373205 where: bonds (distance) C4'-P energy: -28.008 bonds (distance) P-C4' energy: -32.638 flat angles C4'-P-C4' energy: -36.421 flat angles P-C4'-P energy: -24.054 tors. eta vs tors. theta energy: -51.252 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -587.040199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.040199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.206427 (E_RNA) where: Base-Base interactions energy: -432.077 where: short stacking energy: -169.592 Base-Backbone interact. energy: -0.001 local terms energy: -155.128272 where: bonds (distance) C4'-P energy: -25.741 bonds (distance) P-C4' energy: -25.097 flat angles C4'-P-C4' energy: -33.980 flat angles P-C4'-P energy: -22.487 tors. eta vs tors. theta energy: -47.824 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: 1 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -587.626383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.626383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.022892 (E_RNA) where: Base-Base interactions energy: -420.667 where: short stacking energy: -159.983 Base-Backbone interact. energy: -0.001 local terms energy: -167.355055 where: bonds (distance) C4'-P energy: -27.236 bonds (distance) P-C4' energy: -32.077 flat angles C4'-P-C4' energy: -31.940 flat angles P-C4'-P energy: -25.241 tors. eta vs tors. theta energy: -50.862 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: 5, replica: 4 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -575.924914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.924914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.207248 (E_RNA) where: Base-Base interactions energy: -422.652 where: short stacking energy: -157.420 Base-Backbone interact. energy: -0.001 local terms energy: -153.554356 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -34.360 flat angles C4'-P-C4' energy: -25.610 flat angles P-C4'-P energy: -21.573 tors. eta vs tors. theta energy: -48.634 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: 6, replica: 9 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -569.863385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.863385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.437207 (E_RNA) where: Base-Base interactions energy: -415.243 where: short stacking energy: -156.210 Base-Backbone interact. energy: -0.004 local terms energy: -155.190758 where: bonds (distance) C4'-P energy: -20.129 bonds (distance) P-C4' energy: -32.909 flat angles C4'-P-C4' energy: -33.474 flat angles P-C4'-P energy: -18.388 tors. eta vs tors. theta energy: -50.291 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -552.095922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.095922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.292704 (E_RNA) where: Base-Base interactions energy: -404.231 where: short stacking energy: -154.259 Base-Backbone interact. energy: -0.002 local terms energy: -148.059430 where: bonds (distance) C4'-P energy: -24.800 bonds (distance) P-C4' energy: -23.050 flat angles C4'-P-C4' energy: -28.779 flat angles P-C4'-P energy: -22.576 tors. eta vs tors. theta energy: -48.854 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: 10 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -536.980421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.980421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.174557 (E_RNA) where: Base-Base interactions energy: -396.154 where: short stacking energy: -150.789 Base-Backbone interact. energy: -0.004 local terms energy: -141.693402 where: bonds (distance) C4'-P energy: -22.706 bonds (distance) P-C4' energy: -28.448 flat angles C4'-P-C4' energy: -27.014 flat angles P-C4'-P energy: -17.013 tors. eta vs tors. theta energy: -46.513 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.677 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -539.196895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.196895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.415355 (E_RNA) where: Base-Base interactions energy: -399.664 where: short stacking energy: -150.848 Base-Backbone interact. energy: -0.004 local terms energy: -139.747481 where: bonds (distance) C4'-P energy: -20.662 bonds (distance) P-C4' energy: -24.286 flat angles C4'-P-C4' energy: -27.856 flat angles P-C4'-P energy: -19.568 tors. eta vs tors. theta energy: -47.375 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -459.999805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.999805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.995175 (E_RNA) where: Base-Base interactions energy: -360.504 where: short stacking energy: -146.070 Base-Backbone interact. energy: -0.008 local terms energy: -122.994368 where: bonds (distance) C4'-P energy: -14.123 bonds (distance) P-C4' energy: -21.407 flat angles C4'-P-C4' energy: -23.188 flat angles P-C4'-P energy: -15.779 tors. eta vs tors. theta energy: -48.498 Dist. restrs. and SS energy: 22.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.511 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -594.088492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.088492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.110382 (E_RNA) where: Base-Base interactions energy: -432.523 where: short stacking energy: -168.965 Base-Backbone interact. energy: -0.002 local terms energy: -161.586183 where: bonds (distance) C4'-P energy: -28.239 bonds (distance) P-C4' energy: -24.484 flat angles C4'-P-C4' energy: -33.317 flat angles P-C4'-P energy: -24.909 tors. eta vs tors. theta energy: -50.636 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -587.751719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.751719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.108228 (E_RNA) where: Base-Base interactions energy: -429.210 where: short stacking energy: -165.742 Base-Backbone interact. energy: -0.009 local terms energy: -158.889293 where: bonds (distance) C4'-P energy: -18.854 bonds (distance) P-C4' energy: -27.729 flat angles C4'-P-C4' energy: -35.548 flat angles P-C4'-P energy: -24.582 tors. eta vs tors. theta energy: -52.177 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -582.564425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.564425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.793707 (E_RNA) where: Base-Base interactions energy: -420.504 where: short stacking energy: -163.653 Base-Backbone interact. energy: -0.004 local terms energy: -163.285503 where: bonds (distance) C4'-P energy: -28.427 bonds (distance) P-C4' energy: -32.072 flat angles C4'-P-C4' energy: -33.003 flat angles P-C4'-P energy: -18.460 tors. eta vs tors. theta energy: -51.323 Dist. restrs. and SS energy: 1.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -587.704685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.704685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.406126 (E_RNA) where: Base-Base interactions energy: -420.411 where: short stacking energy: -164.540 Base-Backbone interact. energy: -0.001 local terms energy: -167.994239 where: bonds (distance) C4'-P energy: -28.086 bonds (distance) P-C4' energy: -31.668 flat angles C4'-P-C4' energy: -31.228 flat angles P-C4'-P energy: -26.434 tors. eta vs tors. theta energy: -50.579 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -571.452094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.452094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.697849 (E_RNA) where: Base-Base interactions energy: -423.517 where: short stacking energy: -158.417 Base-Backbone interact. energy: -0.007 local terms energy: -148.173483 where: bonds (distance) C4'-P energy: -21.705 bonds (distance) P-C4' energy: -27.080 flat angles C4'-P-C4' energy: -30.800 flat angles P-C4'-P energy: -20.570 tors. eta vs tors. theta energy: -48.018 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -561.487476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.487476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.917586 (E_RNA) where: Base-Base interactions energy: -403.007 where: short stacking energy: -159.921 Base-Backbone interact. energy: -0.001 local terms energy: -160.285977 where: bonds (distance) C4'-P energy: -29.368 bonds (distance) P-C4' energy: -23.781 flat angles C4'-P-C4' energy: -32.633 flat angles P-C4'-P energy: -26.340 tors. eta vs tors. theta energy: -48.164 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.376 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -567.577643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.577643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.201874 (E_RNA) where: Base-Base interactions energy: -407.118 where: short stacking energy: -154.247 Base-Backbone interact. energy: -0.241 local terms energy: -160.842941 where: bonds (distance) C4'-P energy: -31.361 bonds (distance) P-C4' energy: -23.407 flat angles C4'-P-C4' energy: -33.420 flat angles P-C4'-P energy: -24.325 tors. eta vs tors. theta energy: -48.330 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: 8, replica: 7 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -555.552670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.552670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.059172 (E_RNA) where: Base-Base interactions energy: -400.960 where: short stacking energy: -156.060 Base-Backbone interact. energy: -0.003 local terms energy: -155.095351 where: bonds (distance) C4'-P energy: -24.397 bonds (distance) P-C4' energy: -26.357 flat angles C4'-P-C4' energy: -32.965 flat angles P-C4'-P energy: -26.209 tors. eta vs tors. theta energy: -45.168 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: 9, replica: 10 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -540.195689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.195689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.745112 (E_RNA) where: Base-Base interactions energy: -398.834 where: short stacking energy: -152.937 Base-Backbone interact. energy: -0.009 local terms energy: -142.009729 where: bonds (distance) C4'-P energy: -14.922 bonds (distance) P-C4' energy: -26.014 flat angles C4'-P-C4' energy: -29.439 flat angles P-C4'-P energy: -22.782 tors. eta vs tors. theta energy: -48.853 Dist. restrs. and SS energy: 0.549 (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: 3 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -466.422996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.422996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.837862 (E_RNA) where: Base-Base interactions energy: -354.572 where: short stacking energy: -143.074 Base-Backbone interact. energy: -0.098 local terms energy: -135.644281 where: bonds (distance) C4'-P energy: -19.840 bonds (distance) P-C4' energy: -31.017 flat angles C4'-P-C4' energy: -28.217 flat angles P-C4'-P energy: -12.254 tors. eta vs tors. theta energy: -44.317 Dist. restrs. and SS energy: 23.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.476 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -600.033354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.033354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.187418 (E_RNA) where: Base-Base interactions energy: -431.556 where: short stacking energy: -167.680 Base-Backbone interact. energy: -0.001 local terms energy: -168.630414 where: bonds (distance) C4'-P energy: -26.118 bonds (distance) P-C4' energy: -31.503 flat angles C4'-P-C4' energy: -31.334 flat angles P-C4'-P energy: -27.412 tors. eta vs tors. theta energy: -52.264 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -588.032846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.032846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.271669 (E_RNA) where: Base-Base interactions energy: -429.476 where: short stacking energy: -163.094 Base-Backbone interact. energy: -0.002 local terms energy: -159.730459 where: bonds (distance) C4'-P energy: -27.339 bonds (distance) P-C4' energy: -29.350 flat angles C4'-P-C4' energy: -32.304 flat angles P-C4'-P energy: -23.020 tors. eta vs tors. theta energy: -47.717 Dist. restrs. and SS energy: 0.239 (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: 5 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -597.129613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.129613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.609691 (E_RNA) where: Base-Base interactions energy: -425.903 where: short stacking energy: -166.764 Base-Backbone interact. energy: -0.000 local terms energy: -171.706665 where: bonds (distance) C4'-P energy: -28.856 bonds (distance) P-C4' energy: -30.572 flat angles C4'-P-C4' energy: -34.883 flat angles P-C4'-P energy: -25.901 tors. eta vs tors. theta energy: -51.495 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: 4 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -577.724721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.724721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.820670 (E_RNA) where: Base-Base interactions energy: -422.199 where: short stacking energy: -160.780 Base-Backbone interact. energy: -0.001 local terms energy: -155.620646 where: bonds (distance) C4'-P energy: -24.004 bonds (distance) P-C4' energy: -26.739 flat angles C4'-P-C4' energy: -32.745 flat angles P-C4'-P energy: -20.962 tors. eta vs tors. theta energy: -51.171 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -570.984885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.984885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.130815 (E_RNA) where: Base-Base interactions energy: -417.355 where: short stacking energy: -163.324 Base-Backbone interact. energy: -0.123 local terms energy: -153.653256 where: bonds (distance) C4'-P energy: -29.333 bonds (distance) P-C4' energy: -25.620 flat angles C4'-P-C4' energy: -27.858 flat angles P-C4'-P energy: -22.815 tors. eta vs tors. theta energy: -48.027 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -556.149466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.149466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.560588 (E_RNA) where: Base-Base interactions energy: -404.230 where: short stacking energy: -159.940 Base-Backbone interact. energy: -0.003 local terms energy: -152.327048 where: bonds (distance) C4'-P energy: -28.264 bonds (distance) P-C4' energy: -27.835 flat angles C4'-P-C4' energy: -22.654 flat angles P-C4'-P energy: -24.991 tors. eta vs tors. theta energy: -48.583 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -547.427810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.427810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.717694 (E_RNA) where: Base-Base interactions energy: -410.664 where: short stacking energy: -152.552 Base-Backbone interact. energy: 1.579 local terms energy: -138.632932 where: bonds (distance) C4'-P energy: -23.033 bonds (distance) P-C4' energy: -23.006 flat angles C4'-P-C4' energy: -29.265 flat angles P-C4'-P energy: -16.717 tors. eta vs tors. theta energy: -46.612 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -547.357867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.357867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.593655 (E_RNA) where: Base-Base interactions energy: -411.320 where: short stacking energy: -155.134 Base-Backbone interact. energy: -0.002 local terms energy: -136.272578 where: bonds (distance) C4'-P energy: -22.480 bonds (distance) P-C4' energy: -24.038 flat angles C4'-P-C4' energy: -26.743 flat angles P-C4'-P energy: -15.467 tors. eta vs tors. theta energy: -47.545 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: 9, replica: 10 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -535.047414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.047414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.188796 (E_RNA) where: Base-Base interactions energy: -396.923 where: short stacking energy: -150.921 Base-Backbone interact. energy: -0.009 local terms energy: -138.728050 where: bonds (distance) C4'-P energy: -20.473 bonds (distance) P-C4' energy: -26.447 flat angles C4'-P-C4' energy: -28.170 flat angles P-C4'-P energy: -17.304 tors. eta vs tors. theta energy: -46.334 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.471 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -455.966989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.966989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.357418 (E_RNA) where: Base-Base interactions energy: -365.234 where: short stacking energy: -142.442 Base-Backbone interact. energy: -0.178 local terms energy: -116.945193 where: bonds (distance) C4'-P energy: -24.097 bonds (distance) P-C4' energy: -20.273 flat angles C4'-P-C4' energy: -20.721 flat angles P-C4'-P energy: -8.630 tors. eta vs tors. theta energy: -43.224 Dist. restrs. and SS energy: 26.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -603.744259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.744259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.788656 (E_RNA) where: Base-Base interactions energy: -436.743 where: short stacking energy: -169.000 Base-Backbone interact. energy: -0.000 local terms energy: -167.045642 where: bonds (distance) C4'-P energy: -31.343 bonds (distance) P-C4' energy: -24.020 flat angles C4'-P-C4' energy: -34.577 flat angles P-C4'-P energy: -25.342 tors. eta vs tors. theta energy: -51.764 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -603.596655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.596655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.786763 (E_RNA) where: Base-Base interactions energy: -433.804 where: short stacking energy: -168.664 Base-Backbone interact. energy: -0.002 local terms energy: -170.435107 where: bonds (distance) C4'-P energy: -27.910 bonds (distance) P-C4' energy: -29.959 flat angles C4'-P-C4' energy: -35.433 flat angles P-C4'-P energy: -26.942 tors. eta vs tors. theta energy: -50.191 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.454 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -579.076830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.076830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.320904 (E_RNA) where: Base-Base interactions energy: -418.285 where: short stacking energy: -159.367 Base-Backbone interact. energy: -0.012 local terms energy: -161.754372 where: bonds (distance) C4'-P energy: -29.017 bonds (distance) P-C4' energy: -26.238 flat angles C4'-P-C4' energy: -32.613 flat angles P-C4'-P energy: -23.156 tors. eta vs tors. theta energy: -50.730 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.730 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -565.902791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.902791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.049978 (E_RNA) where: Base-Base interactions energy: -413.815 where: short stacking energy: -157.001 Base-Backbone interact. energy: -0.002 local terms energy: -152.232927 where: bonds (distance) C4'-P energy: -23.697 bonds (distance) P-C4' energy: -25.267 flat angles C4'-P-C4' energy: -32.462 flat angles P-C4'-P energy: -20.976 tors. eta vs tors. theta energy: -49.830 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: 1 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -578.573222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.573222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.127150 (E_RNA) where: Base-Base interactions energy: -426.237 where: short stacking energy: -163.902 Base-Backbone interact. energy: -0.004 local terms energy: -152.886488 where: bonds (distance) C4'-P energy: -25.050 bonds (distance) P-C4' energy: -30.742 flat angles C4'-P-C4' energy: -29.595 flat angles P-C4'-P energy: -19.002 tors. eta vs tors. theta energy: -48.499 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: 6, replica: 9 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -553.775871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.775871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.216298 (E_RNA) where: Base-Base interactions energy: -405.217 where: short stacking energy: -155.251 Base-Backbone interact. energy: 3.312 local terms energy: -152.310512 where: bonds (distance) C4'-P energy: -21.648 bonds (distance) P-C4' energy: -31.499 flat angles C4'-P-C4' energy: -28.934 flat angles P-C4'-P energy: -22.801 tors. eta vs tors. theta energy: -47.430 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: 2 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -563.666653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.666653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.894611 (E_RNA) where: Base-Base interactions energy: -418.233 where: short stacking energy: -163.933 Base-Backbone interact. energy: -0.001 local terms energy: -147.353185 where: bonds (distance) C4'-P energy: -24.772 bonds (distance) P-C4' energy: -24.184 flat angles C4'-P-C4' energy: -25.466 flat angles P-C4'-P energy: -23.805 tors. eta vs tors. theta energy: -49.127 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.692 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -551.109102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.109102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.367255 (E_RNA) where: Base-Base interactions energy: -407.987 where: short stacking energy: -157.449 Base-Backbone interact. energy: -0.589 local terms energy: -142.791219 where: bonds (distance) C4'-P energy: -23.552 bonds (distance) P-C4' energy: -21.927 flat angles C4'-P-C4' energy: -28.949 flat angles P-C4'-P energy: -19.877 tors. eta vs tors. theta energy: -48.486 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -525.448580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.448580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.355255 (E_RNA) where: Base-Base interactions energy: -380.469 where: short stacking energy: -143.803 Base-Backbone interact. energy: -0.001 local terms energy: -145.908694 where: bonds (distance) C4'-P energy: -27.020 bonds (distance) P-C4' energy: -22.021 flat angles C4'-P-C4' energy: -30.710 flat angles P-C4'-P energy: -17.965 tors. eta vs tors. theta energy: -48.192 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -455.923203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.923203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.671181 (E_RNA) where: Base-Base interactions energy: -365.428 where: short stacking energy: -141.264 Base-Backbone interact. energy: -0.002 local terms energy: -119.829691 where: bonds (distance) C4'-P energy: -14.051 bonds (distance) P-C4' energy: -21.197 flat angles C4'-P-C4' energy: -22.045 flat angles P-C4'-P energy: -18.890 tors. eta vs tors. theta energy: -43.647 Dist. restrs. and SS energy: 28.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.589 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -594.801951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.801951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.901991 (E_RNA) where: Base-Base interactions energy: -433.059 where: short stacking energy: -167.145 Base-Backbone interact. energy: -0.041 local terms energy: -161.802256 where: bonds (distance) C4'-P energy: -25.498 bonds (distance) P-C4' energy: -26.462 flat angles C4'-P-C4' energy: -33.307 flat angles P-C4'-P energy: -25.295 tors. eta vs tors. theta energy: -51.241 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -590.530610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.530610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.677058 (E_RNA) where: Base-Base interactions energy: -422.760 where: short stacking energy: -161.424 Base-Backbone interact. energy: -0.000 local terms energy: -167.990861 where: bonds (distance) C4'-P energy: -24.612 bonds (distance) P-C4' energy: -33.025 flat angles C4'-P-C4' energy: -32.618 flat angles P-C4'-P energy: -25.980 tors. eta vs tors. theta energy: -51.756 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -574.192262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.192262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.370695 (E_RNA) where: Base-Base interactions energy: -428.962 where: short stacking energy: -169.333 Base-Backbone interact. energy: -0.238 local terms energy: -146.361913 where: bonds (distance) C4'-P energy: -23.237 bonds (distance) P-C4' energy: -22.099 flat angles C4'-P-C4' energy: -28.928 flat angles P-C4'-P energy: -22.698 tors. eta vs tors. theta energy: -49.400 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.192 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -579.267119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.267119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.419467 (E_RNA) where: Base-Base interactions energy: -423.750 where: short stacking energy: -158.667 Base-Backbone interact. energy: -0.004 local terms energy: -155.665389 where: bonds (distance) C4'-P energy: -21.125 bonds (distance) P-C4' energy: -27.588 flat angles C4'-P-C4' energy: -31.960 flat angles P-C4'-P energy: -24.118 tors. eta vs tors. theta energy: -50.875 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -571.563733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.563733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.863533 (E_RNA) where: Base-Base interactions energy: -413.412 where: short stacking energy: -157.720 Base-Backbone interact. energy: -0.001 local terms energy: -158.451225 where: bonds (distance) C4'-P energy: -26.518 bonds (distance) P-C4' energy: -28.013 flat angles C4'-P-C4' energy: -31.620 flat angles P-C4'-P energy: -25.721 tors. eta vs tors. theta energy: -46.579 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -562.530387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.530387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.884933 (E_RNA) where: Base-Base interactions energy: -421.762 where: short stacking energy: -168.453 Base-Backbone interact. energy: -0.041 local terms energy: -141.081494 where: bonds (distance) C4'-P energy: -21.585 bonds (distance) P-C4' energy: -19.726 flat angles C4'-P-C4' energy: -29.351 flat angles P-C4'-P energy: -20.347 tors. eta vs tors. theta energy: -50.073 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: 416 Temperature: 1.200000 Total energy: -561.989066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.989066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.307232 (E_RNA) where: Base-Base interactions energy: -411.595 where: short stacking energy: -160.261 Base-Backbone interact. energy: -0.001 local terms energy: -152.303624 where: bonds (distance) C4'-P energy: -27.928 bonds (distance) P-C4' energy: -21.322 flat angles C4'-P-C4' energy: -31.911 flat angles P-C4'-P energy: -21.128 tors. eta vs tors. theta energy: -50.016 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.592 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -548.819139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.819139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.214401 (E_RNA) where: Base-Base interactions energy: -415.188 where: short stacking energy: -161.611 Base-Backbone interact. energy: -0.280 local terms energy: -134.230315 where: bonds (distance) C4'-P energy: -19.636 bonds (distance) P-C4' energy: -12.454 flat angles C4'-P-C4' energy: -33.894 flat angles P-C4'-P energy: -19.593 tors. eta vs tors. theta energy: -48.655 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.484 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -532.210402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.210402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.760337 (E_RNA) where: Base-Base interactions energy: -397.779 where: short stacking energy: -152.942 Base-Backbone interact. energy: -0.008 local terms energy: -134.972779 where: bonds (distance) C4'-P energy: -27.621 bonds (distance) P-C4' energy: -15.765 flat angles C4'-P-C4' energy: -26.850 flat angles P-C4'-P energy: -17.119 tors. eta vs tors. theta energy: -47.617 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -461.009883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.009883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.008582 (E_RNA) where: Base-Base interactions energy: -350.478 where: short stacking energy: -149.695 Base-Backbone interact. energy: -0.019 local terms energy: -135.511952 where: bonds (distance) C4'-P energy: -18.716 bonds (distance) P-C4' energy: -27.948 flat angles C4'-P-C4' energy: -29.156 flat angles P-C4'-P energy: -17.041 tors. eta vs tors. theta energy: -42.651 Dist. restrs. and SS energy: 24.999 (S_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: 417 Temperature: 0.900000 Total energy: -603.516903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.516903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.588984 (E_RNA) where: Base-Base interactions energy: -438.326 where: short stacking energy: -169.266 Base-Backbone interact. energy: -0.000 local terms energy: -165.262649 where: bonds (distance) C4'-P energy: -32.220 bonds (distance) P-C4' energy: -24.378 flat angles C4'-P-C4' energy: -32.459 flat angles P-C4'-P energy: -27.018 tors. eta vs tors. theta energy: -49.187 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -577.147118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.147118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.411670 (E_RNA) where: Base-Base interactions energy: -419.953 where: short stacking energy: -159.887 Base-Backbone interact. energy: -0.002 local terms energy: -157.714685 where: bonds (distance) C4'-P energy: -28.135 bonds (distance) P-C4' energy: -28.557 flat angles C4'-P-C4' energy: -30.203 flat angles P-C4'-P energy: -20.928 tors. eta vs tors. theta energy: -49.891 Dist. restrs. and SS energy: 0.265 (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: 5 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -578.725452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.725452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.997488 (E_RNA) where: Base-Base interactions energy: -409.288 where: short stacking energy: -160.576 Base-Backbone interact. energy: -0.014 local terms energy: -170.420961 where: bonds (distance) C4'-P energy: -32.980 bonds (distance) P-C4' energy: -25.622 flat angles C4'-P-C4' energy: -35.750 flat angles P-C4'-P energy: -26.548 tors. eta vs tors. theta energy: -49.521 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.724 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -580.802099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.802099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.321194 (E_RNA) where: Base-Base interactions energy: -415.635 where: short stacking energy: -162.749 Base-Backbone interact. energy: -0.004 local terms energy: -165.681874 where: bonds (distance) C4'-P energy: -32.196 bonds (distance) P-C4' energy: -28.434 flat angles C4'-P-C4' energy: -30.690 flat angles P-C4'-P energy: -21.800 tors. eta vs tors. theta energy: -52.562 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -566.952434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.952434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.400027 (E_RNA) where: Base-Base interactions energy: -420.290 where: short stacking energy: -163.586 Base-Backbone interact. energy: -0.043 local terms energy: -147.066941 where: bonds (distance) C4'-P energy: -13.762 bonds (distance) P-C4' energy: -29.047 flat angles C4'-P-C4' energy: -29.141 flat angles P-C4'-P energy: -26.129 tors. eta vs tors. theta energy: -48.988 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: 7 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -562.007164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.007164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.254535 (E_RNA) where: Base-Base interactions energy: -411.555 where: short stacking energy: -154.846 Base-Backbone interact. energy: -0.002 local terms energy: -150.939883 where: bonds (distance) C4'-P energy: -25.615 bonds (distance) P-C4' energy: -20.346 flat angles C4'-P-C4' energy: -28.684 flat angles P-C4'-P energy: -25.605 tors. eta vs tors. theta energy: -50.689 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.242 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -559.740863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.740863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.500781 (E_RNA) where: Base-Base interactions energy: -404.661 where: short stacking energy: -162.047 Base-Backbone interact. energy: -0.007 local terms energy: -155.833514 where: bonds (distance) C4'-P energy: -23.247 bonds (distance) P-C4' energy: -23.498 flat angles C4'-P-C4' energy: -34.936 flat angles P-C4'-P energy: -22.579 tors. eta vs tors. theta energy: -51.573 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -537.964080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.964080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.335297 (E_RNA) where: Base-Base interactions energy: -389.126 where: short stacking energy: -150.974 Base-Backbone interact. energy: -0.038 local terms energy: -149.685835 where: bonds (distance) C4'-P energy: -26.538 bonds (distance) P-C4' energy: -25.750 flat angles C4'-P-C4' energy: -30.793 flat angles P-C4'-P energy: -17.289 tors. eta vs tors. theta energy: -49.316 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.515 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -541.945653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.945653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.750013 (E_RNA) where: Base-Base interactions energy: -390.520 where: short stacking energy: -141.844 Base-Backbone interact. energy: -0.290 local terms energy: -152.426549 where: bonds (distance) C4'-P energy: -25.725 bonds (distance) P-C4' energy: -22.501 flat angles C4'-P-C4' energy: -31.568 flat angles P-C4'-P energy: -23.023 tors. eta vs tors. theta energy: -49.610 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.487 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -459.459474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.459474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.850452 (E_RNA) where: Base-Base interactions energy: -351.239 where: short stacking energy: -136.144 Base-Backbone interact. energy: -0.001 local terms energy: -138.610065 where: bonds (distance) C4'-P energy: -24.549 bonds (distance) P-C4' energy: -23.745 flat angles C4'-P-C4' energy: -30.789 flat angles P-C4'-P energy: -18.050 tors. eta vs tors. theta energy: -41.477 Dist. restrs. and SS energy: 30.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -596.102647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.102647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.322542 (E_RNA) where: Base-Base interactions energy: -431.341 where: short stacking energy: -166.138 Base-Backbone interact. energy: -0.001 local terms energy: -164.980584 where: bonds (distance) C4'-P energy: -28.763 bonds (distance) P-C4' energy: -29.875 flat angles C4'-P-C4' energy: -31.014 flat angles P-C4'-P energy: -24.179 tors. eta vs tors. theta energy: -51.149 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: 6 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -589.206756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.206756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.409507 (E_RNA) where: Base-Base interactions energy: -430.571 where: short stacking energy: -163.229 Base-Backbone interact. energy: -0.031 local terms energy: -158.807070 where: bonds (distance) C4'-P energy: -22.956 bonds (distance) P-C4' energy: -26.193 flat angles C4'-P-C4' energy: -33.395 flat angles P-C4'-P energy: -26.238 tors. eta vs tors. theta energy: -50.026 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: 9 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -590.437788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.437788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.587141 (E_RNA) where: Base-Base interactions energy: -429.012 where: short stacking energy: -165.657 Base-Backbone interact. energy: -0.002 local terms energy: -161.572340 where: bonds (distance) C4'-P energy: -24.262 bonds (distance) P-C4' energy: -27.216 flat angles C4'-P-C4' energy: -36.596 flat angles P-C4'-P energy: -21.064 tors. eta vs tors. theta energy: -52.434 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: 5 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -581.098161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.098161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.489266 (E_RNA) where: Base-Base interactions energy: -415.630 where: short stacking energy: -156.696 Base-Backbone interact. energy: -0.003 local terms energy: -167.356166 where: bonds (distance) C4'-P energy: -26.753 bonds (distance) P-C4' energy: -30.478 flat angles C4'-P-C4' energy: -33.863 flat angles P-C4'-P energy: -24.120 tors. eta vs tors. theta energy: -52.143 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.500 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -568.145833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.145833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.443882 (E_RNA) where: Base-Base interactions energy: -416.000 where: short stacking energy: -158.194 Base-Backbone interact. energy: -0.004 local terms energy: -152.440426 where: bonds (distance) C4'-P energy: -21.755 bonds (distance) P-C4' energy: -28.806 flat angles C4'-P-C4' energy: -29.388 flat angles P-C4'-P energy: -25.006 tors. eta vs tors. theta energy: -47.485 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -572.549304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.549304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.607971 (E_RNA) where: Base-Base interactions energy: -413.204 where: short stacking energy: -156.910 Base-Backbone interact. energy: -0.003 local terms energy: -159.401437 where: bonds (distance) C4'-P energy: -26.462 bonds (distance) P-C4' energy: -29.249 flat angles C4'-P-C4' energy: -30.570 flat angles P-C4'-P energy: -22.542 tors. eta vs tors. theta energy: -50.578 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -549.957797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.957797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.671312 (E_RNA) where: Base-Base interactions energy: -397.631 where: short stacking energy: -150.489 Base-Backbone interact. energy: -0.002 local terms energy: -153.037548 where: bonds (distance) C4'-P energy: -23.386 bonds (distance) P-C4' energy: -30.386 flat angles C4'-P-C4' energy: -30.089 flat angles P-C4'-P energy: -23.441 tors. eta vs tors. theta energy: -45.736 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: 1 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -550.464672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.464672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.229864 (E_RNA) where: Base-Base interactions energy: -401.400 where: short stacking energy: -153.014 Base-Backbone interact. energy: -0.002 local terms energy: -149.828063 where: bonds (distance) C4'-P energy: -24.219 bonds (distance) P-C4' energy: -25.383 flat angles C4'-P-C4' energy: -29.777 flat angles P-C4'-P energy: -22.605 tors. eta vs tors. theta energy: -47.844 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -538.161622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.161622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.509818 (E_RNA) where: Base-Base interactions energy: -403.339 where: short stacking energy: -145.866 Base-Backbone interact. energy: -0.092 local terms energy: -135.078932 where: bonds (distance) C4'-P energy: -23.132 bonds (distance) P-C4' energy: -20.452 flat angles C4'-P-C4' energy: -26.510 flat angles P-C4'-P energy: -19.007 tors. eta vs tors. theta energy: -45.978 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: 10, replica: 3 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -480.665281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.665281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.381602 (E_RNA) where: Base-Base interactions energy: -363.049 where: short stacking energy: -142.873 Base-Backbone interact. energy: -0.001 local terms energy: -144.331672 where: bonds (distance) C4'-P energy: -20.097 bonds (distance) P-C4' energy: -27.543 flat angles C4'-P-C4' energy: -26.574 flat angles P-C4'-P energy: -22.787 tors. eta vs tors. theta energy: -47.331 Dist. restrs. and SS energy: 26.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -589.540033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.540033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.653302 (E_RNA) where: Base-Base interactions energy: -428.115 where: short stacking energy: -161.750 Base-Backbone interact. energy: -0.070 local terms energy: -161.468176 where: bonds (distance) C4'-P energy: -30.738 bonds (distance) P-C4' energy: -32.065 flat angles C4'-P-C4' energy: -25.352 flat angles P-C4'-P energy: -24.521 tors. eta vs tors. theta energy: -48.793 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: 9 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -593.716216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.716216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.770719 (E_RNA) where: Base-Base interactions energy: -432.798 where: short stacking energy: -164.074 Base-Backbone interact. energy: -0.000 local terms energy: -160.972120 where: bonds (distance) C4'-P energy: -25.288 bonds (distance) P-C4' energy: -22.962 flat angles C4'-P-C4' energy: -35.424 flat angles P-C4'-P energy: -25.310 tors. eta vs tors. theta energy: -51.988 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: 6 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -575.905530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.905530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.091128 (E_RNA) where: Base-Base interactions energy: -416.674 where: short stacking energy: -157.360 Base-Backbone interact. energy: -0.009 local terms energy: -159.408218 where: bonds (distance) C4'-P energy: -29.048 bonds (distance) P-C4' energy: -26.554 flat angles C4'-P-C4' energy: -32.585 flat angles P-C4'-P energy: -22.731 tors. eta vs tors. theta energy: -48.491 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: 5 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -580.435076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.435076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.732642 (E_RNA) where: Base-Base interactions energy: -423.038 where: short stacking energy: -163.191 Base-Backbone interact. energy: -0.012 local terms energy: -158.959700 where: bonds (distance) C4'-P energy: -26.180 bonds (distance) P-C4' energy: -22.162 flat angles C4'-P-C4' energy: -34.332 flat angles P-C4'-P energy: -26.882 tors. eta vs tors. theta energy: -49.403 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.277 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -572.504868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.504868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.810046 (E_RNA) where: Base-Base interactions energy: -417.024 where: short stacking energy: -158.139 Base-Backbone interact. energy: -0.001 local terms energy: -155.784405 where: bonds (distance) C4'-P energy: -26.905 bonds (distance) P-C4' energy: -25.412 flat angles C4'-P-C4' energy: -31.358 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: -48.723 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: 4 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -573.551043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.551043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.653020 (E_RNA) where: Base-Base interactions energy: -414.220 where: short stacking energy: -157.727 Base-Backbone interact. energy: -0.001 local terms energy: -159.432434 where: bonds (distance) C4'-P energy: -29.293 bonds (distance) P-C4' energy: -27.995 flat angles C4'-P-C4' energy: -32.040 flat angles P-C4'-P energy: -20.067 tors. eta vs tors. theta energy: -50.038 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -555.171125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.171125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.495078 (E_RNA) where: Base-Base interactions energy: -414.579 where: short stacking energy: -161.001 Base-Backbone interact. energy: -0.123 local terms energy: -143.300977 where: bonds (distance) C4'-P energy: -17.348 bonds (distance) P-C4' energy: -25.380 flat angles C4'-P-C4' energy: -31.459 flat angles P-C4'-P energy: -18.781 tors. eta vs tors. theta energy: -50.333 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.508 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -561.583660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.583660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.955829 (E_RNA) where: Base-Base interactions energy: -412.101 where: short stacking energy: -157.076 Base-Backbone interact. energy: -0.000 local terms energy: -149.854258 where: bonds (distance) C4'-P energy: -26.330 bonds (distance) P-C4' energy: -21.580 flat angles C4'-P-C4' energy: -32.638 flat angles P-C4'-P energy: -20.355 tors. eta vs tors. theta energy: -48.951 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: 1 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -533.419515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.419515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.914363 (E_RNA) where: Base-Base interactions energy: -403.207 where: short stacking energy: -155.472 Base-Backbone interact. energy: -0.001 local terms energy: -130.706548 where: bonds (distance) C4'-P energy: -14.046 bonds (distance) P-C4' energy: -26.796 flat angles C4'-P-C4' energy: -21.610 flat angles P-C4'-P energy: -20.613 tors. eta vs tors. theta energy: -47.641 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: 3 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -487.009488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.009488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.975200 (E_RNA) where: Base-Base interactions energy: -375.210 where: short stacking energy: -147.515 Base-Backbone interact. energy: -0.041 local terms energy: -137.723867 where: bonds (distance) C4'-P energy: -18.169 bonds (distance) P-C4' energy: -22.878 flat angles C4'-P-C4' energy: -31.242 flat angles P-C4'-P energy: -18.212 tors. eta vs tors. theta energy: -47.222 Dist. restrs. and SS energy: 25.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -594.635979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.635979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.205032 (E_RNA) where: Base-Base interactions energy: -431.279 where: short stacking energy: -168.473 Base-Backbone interact. energy: -0.002 local terms energy: -163.924940 where: bonds (distance) C4'-P energy: -24.003 bonds (distance) P-C4' energy: -32.996 flat angles C4'-P-C4' energy: -31.930 flat angles P-C4'-P energy: -24.274 tors. eta vs tors. theta energy: -50.723 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: 2, replica: 9 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -597.600154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.600154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.706768 (E_RNA) where: Base-Base interactions energy: -428.392 where: short stacking energy: -162.375 Base-Backbone interact. energy: -0.001 local terms energy: -169.314553 where: bonds (distance) C4'-P energy: -24.789 bonds (distance) P-C4' energy: -31.498 flat angles C4'-P-C4' energy: -31.553 flat angles P-C4'-P energy: -29.570 tors. eta vs tors. theta energy: -51.905 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: 5 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -582.786170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.786170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.985791 (E_RNA) where: Base-Base interactions energy: -424.523 where: short stacking energy: -162.062 Base-Backbone interact. energy: -0.000 local terms energy: -161.433415 where: bonds (distance) C4'-P energy: -23.711 bonds (distance) P-C4' energy: -27.281 flat angles C4'-P-C4' energy: -35.487 flat angles P-C4'-P energy: -25.131 tors. eta vs tors. theta energy: -49.824 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.971 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -575.269514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.269514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.636963 (E_RNA) where: Base-Base interactions energy: -413.163 where: short stacking energy: -160.560 Base-Backbone interact. energy: -0.015 local terms energy: -162.459083 where: bonds (distance) C4'-P energy: -24.801 bonds (distance) P-C4' energy: -31.728 flat angles C4'-P-C4' energy: -29.827 flat angles P-C4'-P energy: -25.450 tors. eta vs tors. theta energy: -50.653 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: 7 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -575.169234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.169234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.294573 (E_RNA) where: Base-Base interactions energy: -419.397 where: short stacking energy: -162.614 Base-Backbone interact. energy: -0.005 local terms energy: -155.892827 where: bonds (distance) C4'-P energy: -24.966 bonds (distance) P-C4' energy: -24.990 flat angles C4'-P-C4' energy: -32.465 flat angles P-C4'-P energy: -23.635 tors. eta vs tors. theta energy: -49.836 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -569.113650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.113650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.543685 (E_RNA) where: Base-Base interactions energy: -418.973 where: short stacking energy: -164.194 Base-Backbone interact. energy: -0.124 local terms energy: -150.447128 where: bonds (distance) C4'-P energy: -20.002 bonds (distance) P-C4' energy: -24.050 flat angles C4'-P-C4' energy: -32.479 flat angles P-C4'-P energy: -23.364 tors. eta vs tors. theta energy: -50.553 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: 420 Temperature: 1.200000 Total energy: -544.841483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.841483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.162248 (E_RNA) where: Base-Base interactions energy: -404.880 where: short stacking energy: -161.867 Base-Backbone interact. energy: -0.102 local terms energy: -143.180584 where: bonds (distance) C4'-P energy: -24.831 bonds (distance) P-C4' energy: -22.658 flat angles C4'-P-C4' energy: -24.541 flat angles P-C4'-P energy: -23.482 tors. eta vs tors. theta energy: -47.668 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: 8, replica: 2 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -552.841775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.841775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.169679 (E_RNA) where: Base-Base interactions energy: -403.182 where: short stacking energy: -150.477 Base-Backbone interact. energy: -0.001 local terms energy: -149.987052 where: bonds (distance) C4'-P energy: -22.518 bonds (distance) P-C4' energy: -26.653 flat angles C4'-P-C4' energy: -30.853 flat angles P-C4'-P energy: -20.701 tors. eta vs tors. theta energy: -49.262 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -540.212795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.212795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.575225 (E_RNA) where: Base-Base interactions energy: -395.746 where: short stacking energy: -146.474 Base-Backbone interact. energy: -0.001 local terms energy: -144.828387 where: bonds (distance) C4'-P energy: -30.159 bonds (distance) P-C4' energy: -15.328 flat angles C4'-P-C4' energy: -29.031 flat angles P-C4'-P energy: -19.983 tors. eta vs tors. theta energy: -50.328 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -471.776838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.776838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.135044 (E_RNA) where: Base-Base interactions energy: -373.794 where: short stacking energy: -139.215 Base-Backbone interact. energy: -0.010 local terms energy: -122.331557 where: bonds (distance) C4'-P energy: -14.295 bonds (distance) P-C4' energy: -21.575 flat angles C4'-P-C4' energy: -19.303 flat angles P-C4'-P energy: -19.196 tors. eta vs tors. theta energy: -47.963 Dist. restrs. and SS energy: 24.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -594.268110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.268110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.457550 (E_RNA) where: Base-Base interactions energy: -433.103 where: short stacking energy: -165.760 Base-Backbone interact. energy: -0.001 local terms energy: -161.660224 where: bonds (distance) C4'-P energy: -28.226 bonds (distance) P-C4' energy: -23.242 flat angles C4'-P-C4' energy: -34.459 flat angles P-C4'-P energy: -23.047 tors. eta vs tors. theta energy: -52.686 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.306 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -591.010635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.010635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.020968 (E_RNA) where: Base-Base interactions energy: -427.382 where: short stacking energy: -164.709 Base-Backbone interact. energy: -0.042 local terms energy: -164.065366 where: bonds (distance) C4'-P energy: -23.080 bonds (distance) P-C4' energy: -29.072 flat angles C4'-P-C4' energy: -33.675 flat angles P-C4'-P energy: -27.440 tors. eta vs tors. theta energy: -50.799 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.469 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -580.954862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.954862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.294650 (E_RNA) where: Base-Base interactions energy: -426.300 where: short stacking energy: -165.574 Base-Backbone interact. energy: -0.005 local terms energy: -154.990100 where: bonds (distance) C4'-P energy: -20.874 bonds (distance) P-C4' energy: -25.559 flat angles C4'-P-C4' energy: -31.790 flat angles P-C4'-P energy: -25.494 tors. eta vs tors. theta energy: -51.273 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: 7 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -570.728956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.728956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.254600 (E_RNA) where: Base-Base interactions energy: -418.978 where: short stacking energy: -166.151 Base-Backbone interact. energy: -0.010 local terms energy: -153.773606 where: bonds (distance) C4'-P energy: -27.270 bonds (distance) P-C4' energy: -28.725 flat angles C4'-P-C4' energy: -27.821 flat angles P-C4'-P energy: -21.227 tors. eta vs tors. theta energy: -48.731 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.506 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -570.817186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.817186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.564034 (E_RNA) where: Base-Base interactions energy: -408.441 where: short stacking energy: -161.960 Base-Backbone interact. energy: -0.004 local terms energy: -163.118901 where: bonds (distance) C4'-P energy: -28.230 bonds (distance) P-C4' energy: -24.784 flat angles C4'-P-C4' energy: -35.710 flat angles P-C4'-P energy: -25.314 tors. eta vs tors. theta energy: -49.081 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -557.485877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.485877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.824592 (E_RNA) where: Base-Base interactions energy: -402.942 where: short stacking energy: -160.894 Base-Backbone interact. energy: -0.002 local terms energy: -154.881418 where: bonds (distance) C4'-P energy: -20.912 bonds (distance) P-C4' energy: -30.526 flat angles C4'-P-C4' energy: -33.880 flat angles P-C4'-P energy: -21.152 tors. eta vs tors. theta energy: -48.410 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -550.310708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.310708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.529573 (E_RNA) where: Base-Base interactions energy: -405.926 where: short stacking energy: -151.114 Base-Backbone interact. energy: -0.022 local terms energy: -144.581328 where: bonds (distance) C4'-P energy: -26.304 bonds (distance) P-C4' energy: -18.931 flat angles C4'-P-C4' energy: -29.071 flat angles P-C4'-P energy: -21.728 tors. eta vs tors. theta energy: -48.547 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: 2 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -551.955163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.955163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.521993 (E_RNA) where: Base-Base interactions energy: -396.675 where: short stacking energy: -154.778 Base-Backbone interact. energy: -0.001 local terms energy: -156.103010 where: bonds (distance) C4'-P energy: -24.239 bonds (distance) P-C4' energy: -26.974 flat angles C4'-P-C4' energy: -31.556 flat angles P-C4'-P energy: -21.411 tors. eta vs tors. theta energy: -51.923 Dist. restrs. and SS energy: 0.567 (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: 1 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -540.448190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.448190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.883632 (E_RNA) where: Base-Base interactions energy: -405.853 where: short stacking energy: -152.112 Base-Backbone interact. energy: 0.083 local terms energy: -135.113705 where: bonds (distance) C4'-P energy: -16.319 bonds (distance) P-C4' energy: -29.949 flat angles C4'-P-C4' energy: -24.337 flat angles P-C4'-P energy: -19.124 tors. eta vs tors. theta energy: -45.384 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -468.035998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.035998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.755688 (E_RNA) where: Base-Base interactions energy: -366.201 where: short stacking energy: -142.027 Base-Backbone interact. energy: -0.050 local terms energy: -128.051853 where: bonds (distance) C4'-P energy: -17.842 bonds (distance) P-C4' energy: -20.264 flat angles C4'-P-C4' energy: -29.815 flat angles P-C4'-P energy: -15.090 tors. eta vs tors. theta energy: -45.041 Dist. restrs. and SS energy: 25.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.548 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -603.832803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.832803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.079485 (E_RNA) where: Base-Base interactions energy: -427.622 where: short stacking energy: -162.777 Base-Backbone interact. energy: -0.001 local terms energy: -178.263737 where: bonds (distance) C4'-P energy: -29.404 bonds (distance) P-C4' energy: -33.494 flat angles C4'-P-C4' energy: -35.425 flat angles P-C4'-P energy: -28.406 tors. eta vs tors. theta energy: -51.535 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.807 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -589.515869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.515869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.662639 (E_RNA) where: Base-Base interactions energy: -428.123 where: short stacking energy: -162.729 Base-Backbone interact. energy: -0.584 local terms energy: -160.955925 where: bonds (distance) C4'-P energy: -25.575 bonds (distance) P-C4' energy: -31.012 flat angles C4'-P-C4' energy: -32.220 flat angles P-C4'-P energy: -23.555 tors. eta vs tors. theta energy: -48.595 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -585.139845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.139845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.442536 (E_RNA) where: Base-Base interactions energy: -428.770 where: short stacking energy: -165.950 Base-Backbone interact. energy: -0.042 local terms energy: -157.204815 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -28.287 flat angles C4'-P-C4' energy: -32.558 flat angles P-C4'-P energy: -24.342 tors. eta vs tors. theta energy: -49.219 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.574 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -583.567024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.567024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.757210 (E_RNA) where: Base-Base interactions energy: -418.475 where: short stacking energy: -162.044 Base-Backbone interact. energy: 0.075 local terms energy: -166.700188 where: bonds (distance) C4'-P energy: -29.886 bonds (distance) P-C4' energy: -29.125 flat angles C4'-P-C4' energy: -31.784 flat angles P-C4'-P energy: -26.338 tors. eta vs tors. theta energy: -49.567 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.343 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -559.072282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.072282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.387857 (E_RNA) where: Base-Base interactions energy: -418.016 where: short stacking energy: -158.090 Base-Backbone interact. energy: -0.001 local terms energy: -141.371120 where: bonds (distance) C4'-P energy: -20.726 bonds (distance) P-C4' energy: -19.736 flat angles C4'-P-C4' energy: -26.786 flat angles P-C4'-P energy: -26.048 tors. eta vs tors. theta energy: -48.075 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: 6 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -554.351841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.351841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.678597 (E_RNA) where: Base-Base interactions energy: -404.426 where: short stacking energy: -152.522 Base-Backbone interact. energy: -0.005 local terms energy: -150.248360 where: bonds (distance) C4'-P energy: -21.642 bonds (distance) P-C4' energy: -27.681 flat angles C4'-P-C4' energy: -25.798 flat angles P-C4'-P energy: -25.639 tors. eta vs tors. theta energy: -49.489 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: 2 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -563.752730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.752730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.986817 (E_RNA) where: Base-Base interactions energy: -426.779 where: short stacking energy: -163.156 Base-Backbone interact. energy: -0.018 local terms energy: -139.750986 where: bonds (distance) C4'-P energy: -22.298 bonds (distance) P-C4' energy: -18.652 flat angles C4'-P-C4' energy: -30.598 flat angles P-C4'-P energy: -20.044 tors. eta vs tors. theta energy: -48.159 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.561 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -538.583964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.583964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.752482 (E_RNA) where: Base-Base interactions energy: -401.110 where: short stacking energy: -148.343 Base-Backbone interact. energy: -0.001 local terms energy: -137.641437 where: bonds (distance) C4'-P energy: -22.935 bonds (distance) P-C4' energy: -22.002 flat angles C4'-P-C4' energy: -26.968 flat angles P-C4'-P energy: -17.002 tors. eta vs tors. theta energy: -48.734 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -544.557668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.557668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.753347 (E_RNA) where: Base-Base interactions energy: -396.059 where: short stacking energy: -148.552 Base-Backbone interact. energy: -0.330 local terms energy: -151.364861 where: bonds (distance) C4'-P energy: -21.911 bonds (distance) P-C4' energy: -27.727 flat angles C4'-P-C4' energy: -32.150 flat angles P-C4'-P energy: -22.212 tors. eta vs tors. theta energy: -47.365 Dist. restrs. and SS energy: 3.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -482.077122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.077122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.093761 (E_RNA) where: Base-Base interactions energy: -359.856 where: short stacking energy: -142.390 Base-Backbone interact. energy: -0.002 local terms energy: -146.235921 where: bonds (distance) C4'-P energy: -25.576 bonds (distance) P-C4' energy: -23.786 flat angles C4'-P-C4' energy: -33.754 flat angles P-C4'-P energy: -17.480 tors. eta vs tors. theta energy: -45.641 Dist. restrs. and SS energy: 24.017 (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: 5 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -600.617257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.617257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.766608 (E_RNA) where: Base-Base interactions energy: -431.117 where: short stacking energy: -165.771 Base-Backbone interact. energy: -0.001 local terms energy: -170.004563 where: bonds (distance) C4'-P energy: -26.516 bonds (distance) P-C4' energy: -33.604 flat angles C4'-P-C4' energy: -32.410 flat angles P-C4'-P energy: -25.406 tors. eta vs tors. theta energy: -52.068 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.356 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -584.095991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.095991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.660479 (E_RNA) where: Base-Base interactions energy: -425.388 where: short stacking energy: -165.270 Base-Backbone interact. energy: -0.041 local terms energy: -159.231105 where: bonds (distance) C4'-P energy: -25.537 bonds (distance) P-C4' energy: -25.149 flat angles C4'-P-C4' energy: -33.275 flat angles P-C4'-P energy: -24.871 tors. eta vs tors. theta energy: -50.399 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: 8 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -582.957614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.957614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.098013 (E_RNA) where: Base-Base interactions energy: -420.419 where: short stacking energy: -157.934 Base-Backbone interact. energy: -0.009 local terms energy: -162.670219 where: bonds (distance) C4'-P energy: -26.250 bonds (distance) P-C4' energy: -28.696 flat angles C4'-P-C4' energy: -31.352 flat angles P-C4'-P energy: -26.496 tors. eta vs tors. theta energy: -49.875 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: 7 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -575.700536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.700536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.379338 (E_RNA) where: Base-Base interactions energy: -419.057 where: short stacking energy: -161.553 Base-Backbone interact. energy: -0.006 local terms energy: -158.320717 where: bonds (distance) C4'-P energy: -23.547 bonds (distance) P-C4' energy: -24.787 flat angles C4'-P-C4' energy: -31.985 flat angles P-C4'-P energy: -27.356 tors. eta vs tors. theta energy: -50.646 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.004 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -563.499512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.499512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.146089 (E_RNA) where: Base-Base interactions energy: -410.093 where: short stacking energy: -152.483 Base-Backbone interact. energy: -0.001 local terms energy: -154.051770 where: bonds (distance) C4'-P energy: -26.631 bonds (distance) P-C4' energy: -28.667 flat angles C4'-P-C4' energy: -29.358 flat angles P-C4'-P energy: -20.815 tors. eta vs tors. theta energy: -48.581 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: 6, replica: 2 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -567.701376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.701376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.893855 (E_RNA) where: Base-Base interactions energy: -406.465 where: short stacking energy: -152.755 Base-Backbone interact. energy: -0.594 local terms energy: -160.835307 where: bonds (distance) C4'-P energy: -26.378 bonds (distance) P-C4' energy: -28.038 flat angles C4'-P-C4' energy: -34.616 flat angles P-C4'-P energy: -23.029 tors. eta vs tors. theta energy: -48.774 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: 6 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -545.276904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.276904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.593123 (E_RNA) where: Base-Base interactions energy: -410.551 where: short stacking energy: -156.438 Base-Backbone interact. energy: -0.003 local terms energy: -136.324981 where: bonds (distance) C4'-P energy: -19.309 bonds (distance) P-C4' energy: -24.177 flat angles C4'-P-C4' energy: -27.538 flat angles P-C4'-P energy: -18.565 tors. eta vs tors. theta energy: -46.736 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.286 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -551.076382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.076382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.418445 (E_RNA) where: Base-Base interactions energy: -402.623 where: short stacking energy: -149.859 Base-Backbone interact. energy: -0.001 local terms energy: -148.794264 where: bonds (distance) C4'-P energy: -22.595 bonds (distance) P-C4' energy: -23.995 flat angles C4'-P-C4' energy: -28.265 flat angles P-C4'-P energy: -22.455 tors. eta vs tors. theta energy: -51.484 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -531.718922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.718922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.222917 (E_RNA) where: Base-Base interactions energy: -404.052 where: short stacking energy: -156.336 Base-Backbone interact. energy: -0.048 local terms energy: -128.122712 where: bonds (distance) C4'-P energy: -14.751 bonds (distance) P-C4' energy: -17.911 flat angles C4'-P-C4' energy: -29.603 flat angles P-C4'-P energy: -17.533 tors. eta vs tors. theta energy: -48.325 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -468.703881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.703881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.257890 (E_RNA) where: Base-Base interactions energy: -361.138 where: short stacking energy: -142.119 Base-Backbone interact. energy: -0.058 local terms energy: -133.062132 where: bonds (distance) C4'-P energy: -18.181 bonds (distance) P-C4' energy: -22.490 flat angles C4'-P-C4' energy: -29.038 flat angles P-C4'-P energy: -18.668 tors. eta vs tors. theta energy: -44.685 Dist. restrs. and SS energy: 25.554 (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: 9 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -600.346972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.346972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.511275 (E_RNA) where: Base-Base interactions energy: -432.833 where: short stacking energy: -168.317 Base-Backbone interact. energy: -0.122 local terms energy: -167.556150 where: bonds (distance) C4'-P energy: -23.581 bonds (distance) P-C4' energy: -30.354 flat angles C4'-P-C4' energy: -35.349 flat angles P-C4'-P energy: -27.894 tors. eta vs tors. theta energy: -50.378 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: 5 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -592.707342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.707342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.745399 (E_RNA) where: Base-Base interactions energy: -432.408 where: short stacking energy: -166.611 Base-Backbone interact. energy: -0.002 local terms energy: -160.923898 where: bonds (distance) C4'-P energy: -25.791 bonds (distance) P-C4' energy: -26.385 flat angles C4'-P-C4' energy: -32.152 flat angles P-C4'-P energy: -24.515 tors. eta vs tors. theta energy: -52.081 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.588 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -587.429603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.429603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.817689 (E_RNA) where: Base-Base interactions energy: -420.497 where: short stacking energy: -159.779 Base-Backbone interact. energy: -0.253 local terms energy: -167.067610 where: bonds (distance) C4'-P energy: -29.150 bonds (distance) P-C4' energy: -27.403 flat angles C4'-P-C4' energy: -33.275 flat angles P-C4'-P energy: -27.584 tors. eta vs tors. theta energy: -49.655 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -578.634729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.634729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.094500 (E_RNA) where: Base-Base interactions energy: -421.139 where: short stacking energy: -156.466 Base-Backbone interact. energy: -0.001 local terms energy: -157.954165 where: bonds (distance) C4'-P energy: -27.029 bonds (distance) P-C4' energy: -27.688 flat angles C4'-P-C4' energy: -32.470 flat angles P-C4'-P energy: -19.118 tors. eta vs tors. theta energy: -51.649 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -573.126469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.126469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.389721 (E_RNA) where: Base-Base interactions energy: -417.390 where: short stacking energy: -161.576 Base-Backbone interact. energy: -0.281 local terms energy: -155.719244 where: bonds (distance) C4'-P energy: -26.538 bonds (distance) P-C4' energy: -21.071 flat angles C4'-P-C4' energy: -33.347 flat angles P-C4'-P energy: -25.119 tors. eta vs tors. theta energy: -49.644 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -564.073208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.073208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.153359 (E_RNA) where: Base-Base interactions energy: -411.622 where: short stacking energy: -163.843 Base-Backbone interact. energy: -0.002 local terms energy: -152.529435 where: bonds (distance) C4'-P energy: -26.550 bonds (distance) P-C4' energy: -22.689 flat angles C4'-P-C4' energy: -33.620 flat angles P-C4'-P energy: -20.813 tors. eta vs tors. theta energy: -48.858 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -572.867986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.867986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.129170 (E_RNA) where: Base-Base interactions energy: -423.218 where: short stacking energy: -161.731 Base-Backbone interact. energy: -0.049 local terms energy: -149.862791 where: bonds (distance) C4'-P energy: -23.272 bonds (distance) P-C4' energy: -24.840 flat angles C4'-P-C4' energy: -29.120 flat angles P-C4'-P energy: -21.829 tors. eta vs tors. theta energy: -50.803 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: 8, replica: 1 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -541.018604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.018604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.385451 (E_RNA) where: Base-Base interactions energy: -394.557 where: short stacking energy: -148.135 Base-Backbone interact. energy: -0.001 local terms energy: -146.827174 where: bonds (distance) C4'-P energy: -25.011 bonds (distance) P-C4' energy: -25.514 flat angles C4'-P-C4' energy: -26.891 flat angles P-C4'-P energy: -22.079 tors. eta vs tors. theta energy: -47.333 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: 9, replica: 3 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -474.167090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.167090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.129801 (E_RNA) where: Base-Base interactions energy: -361.709 where: short stacking energy: -137.475 Base-Backbone interact. energy: -0.492 local terms energy: -141.692438 where: bonds (distance) C4'-P energy: -25.186 bonds (distance) P-C4' energy: -23.684 flat angles C4'-P-C4' energy: -27.323 flat angles P-C4'-P energy: -19.074 tors. eta vs tors. theta energy: -46.425 Dist. restrs. and SS energy: 28.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.764 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -514.949810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.949810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.667085 (E_RNA) where: Base-Base interactions energy: -370.460 where: short stacking energy: -134.648 Base-Backbone interact. energy: -0.077 local terms energy: -145.130849 where: bonds (distance) C4'-P energy: -24.223 bonds (distance) P-C4' energy: -26.500 flat angles C4'-P-C4' energy: -28.373 flat angles P-C4'-P energy: -18.714 tors. eta vs tors. theta energy: -47.322 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -602.073298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.073298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.307034 (E_RNA) where: Base-Base interactions energy: -436.342 where: short stacking energy: -168.078 Base-Backbone interact. energy: -0.000 local terms energy: -165.964663 where: bonds (distance) C4'-P energy: -27.958 bonds (distance) P-C4' energy: -27.520 flat angles C4'-P-C4' energy: -35.024 flat angles P-C4'-P energy: -23.746 tors. eta vs tors. theta energy: -51.717 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: 5 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -590.984766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.984766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.066906 (E_RNA) where: Base-Base interactions energy: -432.293 where: short stacking energy: -165.525 Base-Backbone interact. energy: -0.029 local terms energy: -158.745072 where: bonds (distance) C4'-P energy: -28.813 bonds (distance) P-C4' energy: -24.875 flat angles C4'-P-C4' energy: -32.136 flat angles P-C4'-P energy: -23.216 tors. eta vs tors. theta energy: -49.706 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: 7 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -588.095809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.095809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.259434 (E_RNA) where: Base-Base interactions energy: -428.165 where: short stacking energy: -163.715 Base-Backbone interact. energy: -0.001 local terms energy: -160.659282 where: bonds (distance) C4'-P energy: -29.456 bonds (distance) P-C4' energy: -26.367 flat angles C4'-P-C4' energy: -31.696 flat angles P-C4'-P energy: -21.768 tors. eta vs tors. theta energy: -51.372 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.566 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -582.489043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.489043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.690653 (E_RNA) where: Base-Base interactions energy: -422.264 where: short stacking energy: -159.228 Base-Backbone interact. energy: -0.044 local terms energy: -160.382651 where: bonds (distance) C4'-P energy: -29.484 bonds (distance) P-C4' energy: -26.066 flat angles C4'-P-C4' energy: -31.153 flat angles P-C4'-P energy: -23.629 tors. eta vs tors. theta energy: -50.051 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: 425 Temperature: 1.100000 Total energy: -563.097037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.097037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.264565 (E_RNA) where: Base-Base interactions energy: -417.436 where: short stacking energy: -163.020 Base-Backbone interact. energy: -0.001 local terms energy: -145.827442 where: bonds (distance) C4'-P energy: -13.657 bonds (distance) P-C4' energy: -30.379 flat angles C4'-P-C4' energy: -30.796 flat angles P-C4'-P energy: -22.779 tors. eta vs tors. theta energy: -48.216 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: 425 Temperature: 1.150000 Total energy: -567.905157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.905157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.348884 (E_RNA) where: Base-Base interactions energy: -411.719 where: short stacking energy: -159.517 Base-Backbone interact. energy: -0.000 local terms energy: -156.629520 where: bonds (distance) C4'-P energy: -21.764 bonds (distance) P-C4' energy: -26.312 flat angles C4'-P-C4' energy: -30.580 flat angles P-C4'-P energy: -26.359 tors. eta vs tors. theta energy: -51.615 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -558.459220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.459220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.626513 (E_RNA) where: Base-Base interactions energy: -410.446 where: short stacking energy: -156.983 Base-Backbone interact. energy: -0.002 local terms energy: -148.178237 where: bonds (distance) C4'-P energy: -21.434 bonds (distance) P-C4' energy: -25.819 flat angles C4'-P-C4' energy: -26.852 flat angles P-C4'-P energy: -24.006 tors. eta vs tors. theta energy: -50.067 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -553.321988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.321988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.864829 (E_RNA) where: Base-Base interactions energy: -419.168 where: short stacking energy: -161.526 Base-Backbone interact. energy: -0.002 local terms energy: -134.694604 where: bonds (distance) C4'-P energy: -21.664 bonds (distance) P-C4' energy: -18.132 flat angles C4'-P-C4' energy: -29.343 flat angles P-C4'-P energy: -17.561 tors. eta vs tors. theta energy: -47.995 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: 9, replica: 3 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -467.293499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.293499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.135516 (E_RNA) where: Base-Base interactions energy: -345.176 where: short stacking energy: -131.243 Base-Backbone interact. energy: -0.670 local terms energy: -150.416652 where: bonds (distance) C4'-P energy: -22.799 bonds (distance) P-C4' energy: -23.885 flat angles C4'-P-C4' energy: -33.882 flat angles P-C4'-P energy: -20.866 tors. eta vs tors. theta energy: -48.986 Dist. restrs. and SS energy: 26.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.127 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -522.947521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.947521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.632679 (E_RNA) where: Base-Base interactions energy: -393.980 where: short stacking energy: -151.055 Base-Backbone interact. energy: -0.002 local terms energy: -129.650493 where: bonds (distance) C4'-P energy: -17.222 bonds (distance) P-C4' energy: -18.098 flat angles C4'-P-C4' energy: -26.084 flat angles P-C4'-P energy: -17.977 tors. eta vs tors. theta energy: -50.270 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -596.833992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.833992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.842960 (E_RNA) where: Base-Base interactions energy: -435.186 where: short stacking energy: -167.280 Base-Backbone interact. energy: -0.007 local terms energy: -161.650111 where: bonds (distance) C4'-P energy: -28.368 bonds (distance) P-C4' energy: -27.414 flat angles C4'-P-C4' energy: -32.598 flat angles P-C4'-P energy: -21.501 tors. eta vs tors. theta energy: -51.768 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: 5 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -593.350050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.350050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.476628 (E_RNA) where: Base-Base interactions energy: -436.805 where: short stacking energy: -170.528 Base-Backbone interact. energy: -0.050 local terms energy: -156.669490 where: bonds (distance) C4'-P energy: -25.981 bonds (distance) P-C4' energy: -22.178 flat angles C4'-P-C4' energy: -30.874 flat angles P-C4'-P energy: -25.609 tors. eta vs tors. theta energy: -52.027 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -581.618135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.618135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.770044 (E_RNA) where: Base-Base interactions energy: -419.359 where: short stacking energy: -160.336 Base-Backbone interact. energy: -0.004 local terms energy: -162.406981 where: bonds (distance) C4'-P energy: -24.857 bonds (distance) P-C4' energy: -29.916 flat angles C4'-P-C4' energy: -32.167 flat angles P-C4'-P energy: -24.562 tors. eta vs tors. theta energy: -50.903 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: 2 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -580.483753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.483753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.965729 (E_RNA) where: Base-Base interactions energy: -422.632 where: short stacking energy: -160.741 Base-Backbone interact. energy: -0.000 local terms energy: -159.407735 where: bonds (distance) C4'-P energy: -27.366 bonds (distance) P-C4' energy: -23.643 flat angles C4'-P-C4' energy: -31.601 flat angles P-C4'-P energy: -24.111 tors. eta vs tors. theta energy: -52.686 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.074 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -563.834712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.834712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.075337 (E_RNA) where: Base-Base interactions energy: -416.099 where: short stacking energy: -160.286 Base-Backbone interact. energy: -0.002 local terms energy: -147.974985 where: bonds (distance) C4'-P energy: -15.384 bonds (distance) P-C4' energy: -28.834 flat angles C4'-P-C4' energy: -30.678 flat angles P-C4'-P energy: -22.483 tors. eta vs tors. theta energy: -50.595 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: 8 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -564.987181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.987181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.134238 (E_RNA) where: Base-Base interactions energy: -411.843 where: short stacking energy: -157.819 Base-Backbone interact. energy: -0.001 local terms energy: -153.290642 where: bonds (distance) C4'-P energy: -20.175 bonds (distance) P-C4' energy: -29.897 flat angles C4'-P-C4' energy: -28.579 flat angles P-C4'-P energy: -24.912 tors. eta vs tors. theta energy: -49.728 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: 1 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -547.335401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.335401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.625816 (E_RNA) where: Base-Base interactions energy: -407.137 where: short stacking energy: -153.775 Base-Backbone interact. energy: -0.002 local terms energy: -140.487368 where: bonds (distance) C4'-P energy: -22.319 bonds (distance) P-C4' energy: -25.029 flat angles C4'-P-C4' energy: -24.740 flat angles P-C4'-P energy: -20.527 tors. eta vs tors. theta energy: -47.873 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -551.488576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.488576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.008798 (E_RNA) where: Base-Base interactions energy: -399.996 where: short stacking energy: -152.897 Base-Backbone interact. energy: -0.599 local terms energy: -151.413841 where: bonds (distance) C4'-P energy: -29.352 bonds (distance) P-C4' energy: -23.990 flat angles C4'-P-C4' energy: -27.779 flat angles P-C4'-P energy: -21.359 tors. eta vs tors. theta energy: -48.933 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -546.805019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.805019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.265167 (E_RNA) where: Base-Base interactions energy: -406.495 where: short stacking energy: -154.185 Base-Backbone interact. energy: -0.242 local terms energy: -140.528051 where: bonds (distance) C4'-P energy: -24.554 bonds (distance) P-C4' energy: -24.664 flat angles C4'-P-C4' energy: -23.892 flat angles P-C4'-P energy: -17.802 tors. eta vs tors. theta energy: -49.616 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: 10, replica: 3 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -473.966692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.966692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.099150 (E_RNA) where: Base-Base interactions energy: -362.679 where: short stacking energy: -140.890 Base-Backbone interact. energy: 1.736 local terms energy: -135.156716 where: bonds (distance) C4'-P energy: -22.845 bonds (distance) P-C4' energy: -18.776 flat angles C4'-P-C4' energy: -32.611 flat angles P-C4'-P energy: -15.550 tors. eta vs tors. theta energy: -45.375 Dist. restrs. and SS energy: 22.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -595.228282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.228282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.250100 (E_RNA) where: Base-Base interactions energy: -430.182 where: short stacking energy: -163.166 Base-Backbone interact. energy: -0.042 local terms energy: -165.026796 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -34.571 flat angles C4'-P-C4' energy: -31.780 flat angles P-C4'-P energy: -24.042 tors. eta vs tors. theta energy: -49.791 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -593.334920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.334920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.674190 (E_RNA) where: Base-Base interactions energy: -433.231 where: short stacking energy: -166.074 Base-Backbone interact. energy: -0.001 local terms energy: -160.441543 where: bonds (distance) C4'-P energy: -28.149 bonds (distance) P-C4' energy: -26.440 flat angles C4'-P-C4' energy: -30.915 flat angles P-C4'-P energy: -23.875 tors. eta vs tors. theta energy: -51.062 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -574.225799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.225799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.635414 (E_RNA) where: Base-Base interactions energy: -418.586 where: short stacking energy: -161.902 Base-Backbone interact. energy: -0.285 local terms energy: -155.763764 where: bonds (distance) C4'-P energy: -20.938 bonds (distance) P-C4' energy: -25.661 flat angles C4'-P-C4' energy: -33.938 flat angles P-C4'-P energy: -24.186 tors. eta vs tors. theta energy: -51.040 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -578.085098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.085098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.110191 (E_RNA) where: Base-Base interactions energy: -426.175 where: short stacking energy: -161.333 Base-Backbone interact. energy: -0.000 local terms energy: -152.005951 where: bonds (distance) C4'-P energy: -26.285 bonds (distance) P-C4' energy: -22.756 flat angles C4'-P-C4' energy: -30.439 flat angles P-C4'-P energy: -23.111 tors. eta vs tors. theta energy: -49.415 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -563.952393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.952393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.356563 (E_RNA) where: Base-Base interactions energy: -411.184 where: short stacking energy: -153.342 Base-Backbone interact. energy: -0.011 local terms energy: -153.173423 where: bonds (distance) C4'-P energy: -22.860 bonds (distance) P-C4' energy: -25.229 flat angles C4'-P-C4' energy: -33.348 flat angles P-C4'-P energy: -22.673 tors. eta vs tors. theta energy: -49.063 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -566.641107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.641107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.075374 (E_RNA) where: Base-Base interactions energy: -408.352 where: short stacking energy: -159.503 Base-Backbone interact. energy: -0.001 local terms energy: -158.722017 where: bonds (distance) C4'-P energy: -30.420 bonds (distance) P-C4' energy: -26.875 flat angles C4'-P-C4' energy: -29.056 flat angles P-C4'-P energy: -24.044 tors. eta vs tors. theta energy: -48.327 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -556.059493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.059493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.281182 (E_RNA) where: Base-Base interactions energy: -408.136 where: short stacking energy: -156.113 Base-Backbone interact. energy: -0.001 local terms energy: -148.144689 where: bonds (distance) C4'-P energy: -22.164 bonds (distance) P-C4' energy: -25.805 flat angles C4'-P-C4' energy: -29.711 flat angles P-C4'-P energy: -23.142 tors. eta vs tors. theta energy: -47.323 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -544.951120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.951120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.145120 (E_RNA) where: Base-Base interactions energy: -406.605 where: short stacking energy: -155.710 Base-Backbone interact. energy: -0.002 local terms energy: -138.538415 where: bonds (distance) C4'-P energy: -21.889 bonds (distance) P-C4' energy: -20.895 flat angles C4'-P-C4' energy: -30.068 flat angles P-C4'-P energy: -16.566 tors. eta vs tors. theta energy: -49.121 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -541.122094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.122094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.601581 (E_RNA) where: Base-Base interactions energy: -388.186 where: short stacking energy: -147.699 Base-Backbone interact. energy: -0.000 local terms energy: -153.415486 where: bonds (distance) C4'-P energy: -22.936 bonds (distance) P-C4' energy: -28.776 flat angles C4'-P-C4' energy: -27.920 flat angles P-C4'-P energy: -26.019 tors. eta vs tors. theta energy: -47.765 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -483.447265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.447265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.749720 (E_RNA) where: Base-Base interactions energy: -365.317 where: short stacking energy: -139.649 Base-Backbone interact. energy: -0.005 local terms energy: -142.174738 where: bonds (distance) C4'-P energy: -22.375 bonds (distance) P-C4' energy: -25.467 flat angles C4'-P-C4' energy: -28.013 flat angles P-C4'-P energy: -20.875 tors. eta vs tors. theta energy: -45.444 Dist. restrs. and SS energy: 22.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.747 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -600.321015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.321015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.495762 (E_RNA) where: Base-Base interactions energy: -428.524 where: short stacking energy: -163.130 Base-Backbone interact. energy: -0.001 local terms energy: -171.970646 where: bonds (distance) C4'-P energy: -27.373 bonds (distance) P-C4' energy: -29.641 flat angles C4'-P-C4' energy: -34.482 flat angles P-C4'-P energy: -28.714 tors. eta vs tors. theta energy: -51.760 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: 428 Temperature: 0.950000 Total energy: -595.219131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.219131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.260290 (E_RNA) where: Base-Base interactions energy: -436.491 where: short stacking energy: -166.039 Base-Backbone interact. energy: -0.001 local terms energy: -158.768251 where: bonds (distance) C4'-P energy: -25.738 bonds (distance) P-C4' energy: -27.553 flat angles C4'-P-C4' energy: -31.672 flat angles P-C4'-P energy: -24.384 tors. eta vs tors. theta energy: -49.422 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -585.218697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.218697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.604443 (E_RNA) where: Base-Base interactions energy: -418.782 where: short stacking energy: -165.768 Base-Backbone interact. energy: -0.030 local terms energy: -166.792175 where: bonds (distance) C4'-P energy: -28.142 bonds (distance) P-C4' energy: -31.410 flat angles C4'-P-C4' energy: -33.502 flat angles P-C4'-P energy: -21.778 tors. eta vs tors. theta energy: -51.960 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -571.121057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.121057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.426853 (E_RNA) where: Base-Base interactions energy: -417.095 where: short stacking energy: -157.571 Base-Backbone interact. energy: -0.003 local terms energy: -154.424772 where: bonds (distance) C4'-P energy: -18.074 bonds (distance) P-C4' energy: -32.491 flat angles C4'-P-C4' energy: -31.598 flat angles P-C4'-P energy: -23.348 tors. eta vs tors. theta energy: -48.913 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -574.316653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.316653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.581554 (E_RNA) where: Base-Base interactions energy: -413.091 where: short stacking energy: -159.233 Base-Backbone interact. energy: -0.011 local terms energy: -161.479588 where: bonds (distance) C4'-P energy: -26.880 bonds (distance) P-C4' energy: -25.601 flat angles C4'-P-C4' energy: -33.562 flat angles P-C4'-P energy: -24.924 tors. eta vs tors. theta energy: -50.512 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: 2 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -571.963994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.963994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.179961 (E_RNA) where: Base-Base interactions energy: -407.330 where: short stacking energy: -158.905 Base-Backbone interact. energy: -0.004 local terms energy: -165.994925 where: bonds (distance) C4'-P energy: -30.844 bonds (distance) P-C4' energy: -28.123 flat angles C4'-P-C4' energy: -31.973 flat angles P-C4'-P energy: -22.294 tors. eta vs tors. theta energy: -52.761 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.149 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -553.279179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.279179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.658182 (E_RNA) where: Base-Base interactions energy: -409.044 where: short stacking energy: -155.549 Base-Backbone interact. energy: -0.050 local terms energy: -144.564559 where: bonds (distance) C4'-P energy: -28.845 bonds (distance) P-C4' energy: -30.109 flat angles C4'-P-C4' energy: -21.536 flat angles P-C4'-P energy: -15.255 tors. eta vs tors. theta energy: -48.821 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -544.771204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.771204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.334687 (E_RNA) where: Base-Base interactions energy: -403.735 where: short stacking energy: -154.635 Base-Backbone interact. energy: -0.098 local terms energy: -141.501800 where: bonds (distance) C4'-P energy: -14.749 bonds (distance) P-C4' energy: -26.894 flat angles C4'-P-C4' energy: -30.074 flat angles P-C4'-P energy: -23.546 tors. eta vs tors. theta energy: -46.239 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -525.716482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.716482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.921742 (E_RNA) where: Base-Base interactions energy: -402.030 where: short stacking energy: -151.936 Base-Backbone interact. energy: -0.005 local terms energy: -123.886758 where: bonds (distance) C4'-P energy: -17.640 bonds (distance) P-C4' energy: -20.354 flat angles C4'-P-C4' energy: -26.649 flat angles P-C4'-P energy: -14.851 tors. eta vs tors. theta energy: -44.392 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -449.432791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.432791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.909281 (E_RNA) where: Base-Base interactions energy: -341.605 where: short stacking energy: -131.744 Base-Backbone interact. energy: -0.086 local terms energy: -133.513463 where: bonds (distance) C4'-P energy: -18.367 bonds (distance) P-C4' energy: -25.446 flat angles C4'-P-C4' energy: -28.302 flat angles P-C4'-P energy: -20.323 tors. eta vs tors. theta energy: -41.075 Dist. restrs. and SS energy: 25.476 (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: 7 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -593.741400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.741400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.083336 (E_RNA) where: Base-Base interactions energy: -425.168 where: short stacking energy: -164.956 Base-Backbone interact. energy: -0.000 local terms energy: -168.914756 where: bonds (distance) C4'-P energy: -24.570 bonds (distance) P-C4' energy: -34.303 flat angles C4'-P-C4' energy: -33.068 flat angles P-C4'-P energy: -25.074 tors. eta vs tors. theta energy: -51.900 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -585.567455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.567455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.084234 (E_RNA) where: Base-Base interactions energy: -423.463 where: short stacking energy: -166.870 Base-Backbone interact. energy: -0.000 local terms energy: -162.621482 where: bonds (distance) C4'-P energy: -28.171 bonds (distance) P-C4' energy: -27.516 flat angles C4'-P-C4' energy: -35.833 flat angles P-C4'-P energy: -20.874 tors. eta vs tors. theta energy: -50.228 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: 3, replica: 6 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -592.618901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.618901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.851131 (E_RNA) where: Base-Base interactions energy: -425.277 where: short stacking energy: -164.487 Base-Backbone interact. energy: -0.281 local terms energy: -167.292530 where: bonds (distance) C4'-P energy: -32.421 bonds (distance) P-C4' energy: -28.621 flat angles C4'-P-C4' energy: -32.891 flat angles P-C4'-P energy: -23.790 tors. eta vs tors. theta energy: -49.570 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: 8 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -572.508722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.508722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.801002 (E_RNA) where: Base-Base interactions energy: -412.254 where: short stacking energy: -159.230 Base-Backbone interact. energy: -0.004 local terms energy: -160.542892 where: bonds (distance) C4'-P energy: -22.722 bonds (distance) P-C4' energy: -29.595 flat angles C4'-P-C4' energy: -33.159 flat angles P-C4'-P energy: -25.749 tors. eta vs tors. theta energy: -49.318 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -568.762369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.762369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.941771 (E_RNA) where: Base-Base interactions energy: -421.256 where: short stacking energy: -160.896 Base-Backbone interact. energy: -0.123 local terms energy: -147.562848 where: bonds (distance) C4'-P energy: -27.062 bonds (distance) P-C4' energy: -26.348 flat angles C4'-P-C4' energy: -26.105 flat angles P-C4'-P energy: -19.286 tors. eta vs tors. theta energy: -48.763 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -567.288005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.288005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.861169 (E_RNA) where: Base-Base interactions energy: -406.674 where: short stacking energy: -156.936 Base-Backbone interact. energy: -0.068 local terms energy: -161.119099 where: bonds (distance) C4'-P energy: -30.384 bonds (distance) P-C4' energy: -28.968 flat angles C4'-P-C4' energy: -29.455 flat angles P-C4'-P energy: -23.458 tors. eta vs tors. theta energy: -48.854 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: 2 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -561.789366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.789366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.530005 (E_RNA) where: Base-Base interactions energy: -419.308 where: short stacking energy: -162.092 Base-Backbone interact. energy: -0.001 local terms energy: -143.221165 where: bonds (distance) C4'-P energy: -21.855 bonds (distance) P-C4' energy: -23.017 flat angles C4'-P-C4' energy: -28.967 flat angles P-C4'-P energy: -20.905 tors. eta vs tors. theta energy: -48.477 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -547.363428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.363428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.502116 (E_RNA) where: Base-Base interactions energy: -397.107 where: short stacking energy: -148.251 Base-Backbone interact. energy: -0.044 local terms energy: -150.351886 where: bonds (distance) C4'-P energy: -22.164 bonds (distance) P-C4' energy: -24.899 flat angles C4'-P-C4' energy: -32.959 flat angles P-C4'-P energy: -22.143 tors. eta vs tors. theta energy: -48.188 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: 9, replica: 10 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -530.278408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.278408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.807554 (E_RNA) where: Base-Base interactions energy: -394.012 where: short stacking energy: -145.287 Base-Backbone interact. energy: -0.280 local terms energy: -136.515897 where: bonds (distance) C4'-P energy: -21.557 bonds (distance) P-C4' energy: -19.810 flat angles C4'-P-C4' energy: -28.580 flat angles P-C4'-P energy: -20.140 tors. eta vs tors. theta energy: -46.430 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -449.726392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.726392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.940399 (E_RNA) where: Base-Base interactions energy: -348.388 where: short stacking energy: -133.552 Base-Backbone interact. energy: 0.439 local terms energy: -124.992003 where: bonds (distance) C4'-P energy: -15.559 bonds (distance) P-C4' energy: -25.567 flat angles C4'-P-C4' energy: -20.868 flat angles P-C4'-P energy: -22.936 tors. eta vs tors. theta energy: -40.062 Dist. restrs. and SS energy: 23.214 (S_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: 430 Temperature: 0.900000 Total energy: -595.878752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.878752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.083504 (E_RNA) where: Base-Base interactions energy: -431.553 where: short stacking energy: -167.092 Base-Backbone interact. energy: -0.123 local terms energy: -164.407313 where: bonds (distance) C4'-P energy: -22.708 bonds (distance) P-C4' energy: -30.989 flat angles C4'-P-C4' energy: -33.310 flat angles P-C4'-P energy: -25.427 tors. eta vs tors. theta energy: -51.974 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: 430 Temperature: 0.950000 Total energy: -590.066309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.066309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.424867 (E_RNA) where: Base-Base interactions energy: -423.143 where: short stacking energy: -165.275 Base-Backbone interact. energy: -0.002 local terms energy: -167.280407 where: bonds (distance) C4'-P energy: -30.614 bonds (distance) P-C4' energy: -33.947 flat angles C4'-P-C4' energy: -32.106 flat angles P-C4'-P energy: -21.921 tors. eta vs tors. theta energy: -48.692 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: 8 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -577.220733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.220733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.458352 (E_RNA) where: Base-Base interactions energy: -422.258 where: short stacking energy: -161.276 Base-Backbone interact. energy: -0.296 local terms energy: -154.904373 where: bonds (distance) C4'-P energy: -26.119 bonds (distance) P-C4' energy: -27.341 flat angles C4'-P-C4' energy: -31.021 flat angles P-C4'-P energy: -22.234 tors. eta vs tors. theta energy: -48.189 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -562.269074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.269074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.578190 (E_RNA) where: Base-Base interactions energy: -416.303 where: short stacking energy: -157.416 Base-Backbone interact. energy: -0.004 local terms energy: -146.271188 where: bonds (distance) C4'-P energy: -20.989 bonds (distance) P-C4' energy: -26.353 flat angles C4'-P-C4' energy: -29.529 flat angles P-C4'-P energy: -20.748 tors. eta vs tors. theta energy: -48.653 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -578.368911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.368911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.621859 (E_RNA) where: Base-Base interactions energy: -418.443 where: short stacking energy: -159.737 Base-Backbone interact. energy: -0.002 local terms energy: -160.176725 where: bonds (distance) C4'-P energy: -26.905 bonds (distance) P-C4' energy: -29.670 flat angles C4'-P-C4' energy: -31.160 flat angles P-C4'-P energy: -21.958 tors. eta vs tors. theta energy: -50.484 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: 5 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -565.458183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.458183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.782364 (E_RNA) where: Base-Base interactions energy: -420.907 where: short stacking energy: -159.816 Base-Backbone interact. energy: -0.001 local terms energy: -144.874752 where: bonds (distance) C4'-P energy: -17.828 bonds (distance) P-C4' energy: -22.247 flat angles C4'-P-C4' energy: -30.355 flat angles P-C4'-P energy: -26.115 tors. eta vs tors. theta energy: -48.329 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -556.598013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.598013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.072945 (E_RNA) where: Base-Base interactions energy: -400.770 where: short stacking energy: -155.900 Base-Backbone interact. energy: -0.004 local terms energy: -156.298694 where: bonds (distance) C4'-P energy: -26.772 bonds (distance) P-C4' energy: -29.463 flat angles C4'-P-C4' energy: -29.417 flat angles P-C4'-P energy: -21.215 tors. eta vs tors. theta energy: -49.432 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: 2 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -542.845295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.845295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.302348 (E_RNA) where: Base-Base interactions energy: -402.325 where: short stacking energy: -154.512 Base-Backbone interact. energy: -0.001 local terms energy: -140.975652 where: bonds (distance) C4'-P energy: -22.661 bonds (distance) P-C4' energy: -22.860 flat angles C4'-P-C4' energy: -27.336 flat angles P-C4'-P energy: -22.084 tors. eta vs tors. theta energy: -46.035 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -522.941942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.941942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.090823 (E_RNA) where: Base-Base interactions energy: -391.072 where: short stacking energy: -143.301 Base-Backbone interact. energy: 0.733 local terms energy: -132.752214 where: bonds (distance) C4'-P energy: -16.731 bonds (distance) P-C4' energy: -23.749 flat angles C4'-P-C4' energy: -25.837 flat angles P-C4'-P energy: -21.768 tors. eta vs tors. theta energy: -44.668 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -440.455519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.455519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.423282 (E_RNA) where: Base-Base interactions energy: -339.198 where: short stacking energy: -121.866 Base-Backbone interact. energy: -0.636 local terms energy: -131.967355 where: bonds (distance) C4'-P energy: -20.600 bonds (distance) P-C4' energy: -23.791 flat angles C4'-P-C4' energy: -27.241 flat angles P-C4'-P energy: -19.246 tors. eta vs tors. theta energy: -41.090 Dist. restrs. and SS energy: 29.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.378 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -600.356635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.356635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.411920 (E_RNA) where: Base-Base interactions energy: -433.674 where: short stacking energy: -166.308 Base-Backbone interact. energy: -0.486 local terms energy: -166.252229 where: bonds (distance) C4'-P energy: -27.266 bonds (distance) P-C4' energy: -26.755 flat angles C4'-P-C4' energy: -36.510 flat angles P-C4'-P energy: -24.342 tors. eta vs tors. theta energy: -51.379 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: 8 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -589.269158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.269158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.556549 (E_RNA) where: Base-Base interactions energy: -433.326 where: short stacking energy: -165.117 Base-Backbone interact. energy: -0.402 local terms energy: -155.828968 where: bonds (distance) C4'-P energy: -27.642 bonds (distance) P-C4' energy: -27.913 flat angles C4'-P-C4' energy: -30.897 flat angles P-C4'-P energy: -18.401 tors. eta vs tors. theta energy: -50.977 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -593.112932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.112932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.150577 (E_RNA) where: Base-Base interactions energy: -428.651 where: short stacking energy: -163.739 Base-Backbone interact. energy: -0.002 local terms energy: -164.497581 where: bonds (distance) C4'-P energy: -23.814 bonds (distance) P-C4' energy: -35.436 flat angles C4'-P-C4' energy: -31.722 flat angles P-C4'-P energy: -22.480 tors. eta vs tors. theta energy: -51.045 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -582.116997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.116997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.556302 (E_RNA) where: Base-Base interactions energy: -417.725 where: short stacking energy: -153.621 Base-Backbone interact. energy: -0.003 local terms energy: -164.828826 where: bonds (distance) C4'-P energy: -26.517 bonds (distance) P-C4' energy: -30.643 flat angles C4'-P-C4' energy: -31.761 flat angles P-C4'-P energy: -25.708 tors. eta vs tors. theta energy: -50.201 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -566.529663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.529663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.068761 (E_RNA) where: Base-Base interactions energy: -410.630 where: short stacking energy: -154.786 Base-Backbone interact. energy: -0.157 local terms energy: -156.281589 where: bonds (distance) C4'-P energy: -25.096 bonds (distance) P-C4' energy: -26.094 flat angles C4'-P-C4' energy: -32.002 flat angles P-C4'-P energy: -22.829 tors. eta vs tors. theta energy: -50.261 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -550.776819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.776819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.442643 (E_RNA) where: Base-Base interactions energy: -402.218 where: short stacking energy: -154.183 Base-Backbone interact. energy: -0.006 local terms energy: -149.218267 where: bonds (distance) C4'-P energy: -25.534 bonds (distance) P-C4' energy: -26.561 flat angles C4'-P-C4' energy: -30.393 flat angles P-C4'-P energy: -18.571 tors. eta vs tors. theta energy: -48.160 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: 7, replica: 5 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -562.061160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.061160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.181859 (E_RNA) where: Base-Base interactions energy: -423.507 where: short stacking energy: -162.964 Base-Backbone interact. energy: -0.006 local terms energy: -138.668754 where: bonds (distance) C4'-P energy: -23.973 bonds (distance) P-C4' energy: -21.008 flat angles C4'-P-C4' energy: -28.572 flat angles P-C4'-P energy: -17.984 tors. eta vs tors. theta energy: -47.133 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -536.279439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.279439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.480379 (E_RNA) where: Base-Base interactions energy: -399.386 where: short stacking energy: -151.328 Base-Backbone interact. energy: -0.008 local terms energy: -137.085937 where: bonds (distance) C4'-P energy: -21.245 bonds (distance) P-C4' energy: -19.650 flat angles C4'-P-C4' energy: -28.006 flat angles P-C4'-P energy: -22.100 tors. eta vs tors. theta energy: -46.085 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: 2 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -539.485461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.485461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.450132 (E_RNA) where: Base-Base interactions energy: -402.165 where: short stacking energy: -158.586 Base-Backbone interact. energy: -0.005 local terms energy: -138.280545 where: bonds (distance) C4'-P energy: -17.935 bonds (distance) P-C4' energy: -21.190 flat angles C4'-P-C4' energy: -28.085 flat angles P-C4'-P energy: -20.303 tors. eta vs tors. theta energy: -50.768 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: 3 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -435.457601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.457601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.451670 (E_RNA) where: Base-Base interactions energy: -334.520 where: short stacking energy: -126.493 Base-Backbone interact. energy: -0.181 local terms energy: -125.118476 where: bonds (distance) C4'-P energy: -15.554 bonds (distance) P-C4' energy: -23.259 flat angles C4'-P-C4' energy: -30.417 flat angles P-C4'-P energy: -16.118 tors. eta vs tors. theta energy: -39.770 Dist. restrs. and SS energy: 21.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.367 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -603.718473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.718473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.951996 (E_RNA) where: Base-Base interactions energy: -431.661 where: short stacking energy: -169.143 Base-Backbone interact. energy: -0.011 local terms energy: -172.280502 where: bonds (distance) C4'-P energy: -30.630 bonds (distance) P-C4' energy: -35.293 flat angles C4'-P-C4' energy: -33.305 flat angles P-C4'-P energy: -24.619 tors. eta vs tors. theta energy: -48.434 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: 7 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -595.340396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.340396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.450461 (E_RNA) where: Base-Base interactions energy: -429.094 where: short stacking energy: -164.576 Base-Backbone interact. energy: -0.000 local terms energy: -166.355880 where: bonds (distance) C4'-P energy: -23.994 bonds (distance) P-C4' energy: -29.232 flat angles C4'-P-C4' energy: -36.087 flat angles P-C4'-P energy: -24.430 tors. eta vs tors. theta energy: -52.613 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: 1 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -576.524559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.524559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.825570 (E_RNA) where: Base-Base interactions energy: -427.658 where: short stacking energy: -165.876 Base-Backbone interact. energy: -0.125 local terms energy: -149.042763 where: bonds (distance) C4'-P energy: -18.959 bonds (distance) P-C4' energy: -19.560 flat angles C4'-P-C4' energy: -32.731 flat angles P-C4'-P energy: -28.763 tors. eta vs tors. theta energy: -49.029 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: 9 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -576.518489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.518489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.669948 (E_RNA) where: Base-Base interactions energy: -413.478 where: short stacking energy: -159.309 Base-Backbone interact. energy: -0.001 local terms energy: -163.191405 where: bonds (distance) C4'-P energy: -25.962 bonds (distance) P-C4' energy: -30.227 flat angles C4'-P-C4' energy: -33.282 flat angles P-C4'-P energy: -24.849 tors. eta vs tors. theta energy: -48.872 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -571.595031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.595031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.876695 (E_RNA) where: Base-Base interactions energy: -415.833 where: short stacking energy: -160.067 Base-Backbone interact. energy: -0.001 local terms energy: -156.042877 where: bonds (distance) C4'-P energy: -29.104 bonds (distance) P-C4' energy: -26.302 flat angles C4'-P-C4' energy: -33.191 flat angles P-C4'-P energy: -17.652 tors. eta vs tors. theta energy: -49.793 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -544.609275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.609275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.991569 (E_RNA) where: Base-Base interactions energy: -402.804 where: short stacking energy: -149.517 Base-Backbone interact. energy: 0.908 local terms energy: -143.095449 where: bonds (distance) C4'-P energy: -20.716 bonds (distance) P-C4' energy: -19.718 flat angles C4'-P-C4' energy: -31.389 flat angles P-C4'-P energy: -24.432 tors. eta vs tors. theta energy: -46.839 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: 5 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -561.804421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.804421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.209523 (E_RNA) where: Base-Base interactions energy: -411.572 where: short stacking energy: -159.714 Base-Backbone interact. energy: -0.002 local terms energy: -150.635684 where: bonds (distance) C4'-P energy: -25.240 bonds (distance) P-C4' energy: -26.017 flat angles C4'-P-C4' energy: -28.490 flat angles P-C4'-P energy: -22.498 tors. eta vs tors. theta energy: -48.391 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -531.947833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.947833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.178596 (E_RNA) where: Base-Base interactions energy: -397.721 where: short stacking energy: -149.121 Base-Backbone interact. energy: -0.025 local terms energy: -135.432332 where: bonds (distance) C4'-P energy: -16.455 bonds (distance) P-C4' energy: -23.950 flat angles C4'-P-C4' energy: -29.937 flat angles P-C4'-P energy: -17.588 tors. eta vs tors. theta energy: -47.502 Dist. restrs. and SS energy: 1.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -545.026273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.026273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.338586 (E_RNA) where: Base-Base interactions energy: -407.116 where: short stacking energy: -156.878 Base-Backbone interact. energy: -0.001 local terms energy: -138.222232 where: bonds (distance) C4'-P energy: -21.457 bonds (distance) P-C4' energy: -11.285 flat angles C4'-P-C4' energy: -31.450 flat angles P-C4'-P energy: -23.259 tors. eta vs tors. theta energy: -50.771 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -421.269931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.269931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.708903 (E_RNA) where: Base-Base interactions energy: -335.263 where: short stacking energy: -133.510 Base-Backbone interact. energy: 1.795 local terms energy: -117.389768 where: bonds (distance) C4'-P energy: -15.486 bonds (distance) P-C4' energy: -24.461 flat angles C4'-P-C4' energy: -20.166 flat angles P-C4'-P energy: -17.638 tors. eta vs tors. theta energy: -39.639 Dist. restrs. and SS energy: 24.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.149 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -592.607979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.607979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.753264 (E_RNA) where: Base-Base interactions energy: -424.874 where: short stacking energy: -161.835 Base-Backbone interact. energy: -0.006 local terms energy: -168.272777 where: bonds (distance) C4'-P energy: -29.196 bonds (distance) P-C4' energy: -28.662 flat angles C4'-P-C4' energy: -33.782 flat angles P-C4'-P energy: -25.022 tors. eta vs tors. theta energy: -51.611 Dist. restrs. and SS energy: 0.145 (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: 433 Temperature: 0.950000 Total energy: -586.226205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.226205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.556186 (E_RNA) where: Base-Base interactions energy: -428.150 where: short stacking energy: -166.649 Base-Backbone interact. energy: -0.000 local terms energy: -158.405432 where: bonds (distance) C4'-P energy: -24.623 bonds (distance) P-C4' energy: -21.509 flat angles C4'-P-C4' energy: -34.535 flat angles P-C4'-P energy: -26.807 tors. eta vs tors. theta energy: -50.932 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: 7 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -585.604029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.604029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.806909 (E_RNA) where: Base-Base interactions energy: -428.301 where: short stacking energy: -162.166 Base-Backbone interact. energy: -0.007 local terms energy: -157.499389 where: bonds (distance) C4'-P energy: -22.041 bonds (distance) P-C4' energy: -27.835 flat angles C4'-P-C4' energy: -32.415 flat angles P-C4'-P energy: -23.684 tors. eta vs tors. theta energy: -51.525 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: 433 Temperature: 1.050000 Total energy: -571.081078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.081078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.545757 (E_RNA) where: Base-Base interactions energy: -418.537 where: short stacking energy: -158.356 Base-Backbone interact. energy: -0.005 local terms energy: -153.003336 where: bonds (distance) C4'-P energy: -23.645 bonds (distance) P-C4' energy: -26.214 flat angles C4'-P-C4' energy: -31.366 flat angles P-C4'-P energy: -21.320 tors. eta vs tors. theta energy: -50.458 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -565.855355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.855355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.095565 (E_RNA) where: Base-Base interactions energy: -418.450 where: short stacking energy: -158.725 Base-Backbone interact. energy: -0.020 local terms energy: -147.625993 where: bonds (distance) C4'-P energy: -21.901 bonds (distance) P-C4' energy: -25.193 flat angles C4'-P-C4' energy: -31.750 flat angles P-C4'-P energy: -19.634 tors. eta vs tors. theta energy: -49.148 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: 433 Temperature: 1.150000 Total energy: -574.635091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.635091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.956806 (E_RNA) where: Base-Base interactions energy: -415.034 where: short stacking energy: -155.800 Base-Backbone interact. energy: -0.002 local terms energy: -159.920855 where: bonds (distance) C4'-P energy: -29.017 bonds (distance) P-C4' energy: -26.851 flat angles C4'-P-C4' energy: -30.986 flat angles P-C4'-P energy: -24.811 tors. eta vs tors. theta energy: -48.256 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -548.010717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.010717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.342940 (E_RNA) where: Base-Base interactions energy: -403.272 where: short stacking energy: -154.190 Base-Backbone interact. energy: -0.011 local terms energy: -145.059325 where: bonds (distance) C4'-P energy: -21.200 bonds (distance) P-C4' energy: -23.395 flat angles C4'-P-C4' energy: -27.480 flat angles P-C4'-P energy: -24.359 tors. eta vs tors. theta energy: -48.625 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -547.600990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.600990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.077394 (E_RNA) where: Base-Base interactions energy: -405.786 where: short stacking energy: -155.492 Base-Backbone interact. energy: -0.007 local terms energy: -142.283999 where: bonds (distance) C4'-P energy: -21.738 bonds (distance) P-C4' energy: -23.583 flat angles C4'-P-C4' energy: -29.694 flat angles P-C4'-P energy: -20.741 tors. eta vs tors. theta energy: -46.529 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -528.231241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.231241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.037202 (E_RNA) where: Base-Base interactions energy: -388.572 where: short stacking energy: -149.369 Base-Backbone interact. energy: -0.004 local terms energy: -140.461927 where: bonds (distance) C4'-P energy: -21.838 bonds (distance) P-C4' energy: -31.139 flat angles C4'-P-C4' energy: -23.577 flat angles P-C4'-P energy: -17.203 tors. eta vs tors. theta energy: -46.704 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: 433 Temperature: 1.350000 Total energy: -416.216303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.216303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.592606 (E_RNA) where: Base-Base interactions energy: -314.260 where: short stacking energy: -129.322 Base-Backbone interact. energy: -0.325 local terms energy: -125.007715 where: bonds (distance) C4'-P energy: -26.789 bonds (distance) P-C4' energy: -22.300 flat angles C4'-P-C4' energy: -26.888 flat angles P-C4'-P energy: -14.526 tors. eta vs tors. theta energy: -34.504 Dist. restrs. and SS energy: 23.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -593.799505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.799505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.829273 (E_RNA) where: Base-Base interactions energy: -432.658 where: short stacking energy: -166.968 Base-Backbone interact. energy: -0.002 local terms energy: -161.169194 where: bonds (distance) C4'-P energy: -28.706 bonds (distance) P-C4' energy: -25.175 flat angles C4'-P-C4' energy: -30.035 flat angles P-C4'-P energy: -24.452 tors. eta vs tors. theta energy: -52.801 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -567.411579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.411579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.655846 (E_RNA) where: Base-Base interactions energy: -410.203 where: short stacking energy: -154.350 Base-Backbone interact. energy: -0.001 local terms energy: -157.451884 where: bonds (distance) C4'-P energy: -24.017 bonds (distance) P-C4' energy: -33.465 flat angles C4'-P-C4' energy: -28.716 flat angles P-C4'-P energy: -23.733 tors. eta vs tors. theta energy: -47.520 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -590.720774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.720774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.904372 (E_RNA) where: Base-Base interactions energy: -422.106 where: short stacking energy: -164.089 Base-Backbone interact. energy: 0.196 local terms energy: -168.994951 where: bonds (distance) C4'-P energy: -30.564 bonds (distance) P-C4' energy: -25.857 flat angles C4'-P-C4' energy: -33.761 flat angles P-C4'-P energy: -26.936 tors. eta vs tors. theta energy: -51.877 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: 7 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -589.061662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.061662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.474356 (E_RNA) where: Base-Base interactions energy: -426.470 where: short stacking energy: -164.225 Base-Backbone interact. energy: -0.445 local terms energy: -162.559397 where: bonds (distance) C4'-P energy: -29.327 bonds (distance) P-C4' energy: -29.175 flat angles C4'-P-C4' energy: -31.355 flat angles P-C4'-P energy: -22.632 tors. eta vs tors. theta energy: -50.071 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: 5 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -565.912897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.912897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.211497 (E_RNA) where: Base-Base interactions energy: -410.673 where: short stacking energy: -158.929 Base-Backbone interact. energy: -0.003 local terms energy: -155.535536 where: bonds (distance) C4'-P energy: -31.262 bonds (distance) P-C4' energy: -28.817 flat angles C4'-P-C4' energy: -23.255 flat angles P-C4'-P energy: -22.377 tors. eta vs tors. theta energy: -49.825 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -560.116224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.116224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.513669 (E_RNA) where: Base-Base interactions energy: -411.836 where: short stacking energy: -159.440 Base-Backbone interact. energy: -0.000 local terms energy: -148.677609 where: bonds (distance) C4'-P energy: -22.045 bonds (distance) P-C4' energy: -24.332 flat angles C4'-P-C4' energy: -32.371 flat angles P-C4'-P energy: -22.603 tors. eta vs tors. theta energy: -47.328 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: 7, replica: 2 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -546.400841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.400841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.769082 (E_RNA) where: Base-Base interactions energy: -403.535 where: short stacking energy: -152.591 Base-Backbone interact. energy: -0.090 local terms energy: -143.144051 where: bonds (distance) C4'-P energy: -27.306 bonds (distance) P-C4' energy: -26.980 flat angles C4'-P-C4' energy: -20.881 flat angles P-C4'-P energy: -18.890 tors. eta vs tors. theta energy: -49.086 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: 8, replica: 4 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -552.814179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.814179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.983486 (E_RNA) where: Base-Base interactions energy: -414.205 where: short stacking energy: -157.194 Base-Backbone interact. energy: 1.266 local terms energy: -140.044405 where: bonds (distance) C4'-P energy: -17.212 bonds (distance) P-C4' energy: -22.783 flat angles C4'-P-C4' energy: -28.172 flat angles P-C4'-P energy: -23.440 tors. eta vs tors. theta energy: -48.438 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -520.005766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.005766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.592898 (E_RNA) where: Base-Base interactions energy: -385.916 where: short stacking energy: -153.484 Base-Backbone interact. energy: -0.019 local terms energy: -134.657994 where: bonds (distance) C4'-P energy: -18.869 bonds (distance) P-C4' energy: -23.510 flat angles C4'-P-C4' energy: -25.680 flat angles P-C4'-P energy: -16.625 tors. eta vs tors. theta energy: -49.974 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -451.417844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.417844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.497011 (E_RNA) where: Base-Base interactions energy: -344.762 where: short stacking energy: -136.477 Base-Backbone interact. energy: -0.043 local terms energy: -132.691318 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -22.510 flat angles C4'-P-C4' energy: -24.550 flat angles P-C4'-P energy: -21.827 tors. eta vs tors. theta energy: -39.086 Dist. restrs. and SS energy: 26.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -602.292681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.292681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.520834 (E_RNA) where: Base-Base interactions energy: -433.161 where: short stacking energy: -165.856 Base-Backbone interact. energy: -0.001 local terms energy: -169.604373 where: bonds (distance) C4'-P energy: -30.902 bonds (distance) P-C4' energy: -29.605 flat angles C4'-P-C4' energy: -30.901 flat angles P-C4'-P energy: -28.485 tors. eta vs tors. theta energy: -49.711 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.245 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -595.126976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.126976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.363459 (E_RNA) where: Base-Base interactions energy: -427.636 where: short stacking energy: -162.069 Base-Backbone interact. energy: 0.891 local terms energy: -168.618045 where: bonds (distance) C4'-P energy: -29.725 bonds (distance) P-C4' energy: -31.781 flat angles C4'-P-C4' energy: -33.910 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: -50.213 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: 1 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -575.970242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.970242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.332335 (E_RNA) where: Base-Base interactions energy: -421.625 where: short stacking energy: -157.637 Base-Backbone interact. energy: -0.002 local terms energy: -154.705227 where: bonds (distance) C4'-P energy: -24.123 bonds (distance) P-C4' energy: -16.756 flat angles C4'-P-C4' energy: -35.387 flat angles P-C4'-P energy: -26.941 tors. eta vs tors. theta energy: -51.498 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -582.319415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.319415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.505481 (E_RNA) where: Base-Base interactions energy: -419.197 where: short stacking energy: -160.106 Base-Backbone interact. energy: -0.002 local terms energy: -163.305975 where: bonds (distance) C4'-P energy: -28.372 bonds (distance) P-C4' energy: -31.745 flat angles C4'-P-C4' energy: -29.506 flat angles P-C4'-P energy: -24.416 tors. eta vs tors. theta energy: -49.267 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: 7 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -571.034085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.034085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.331471 (E_RNA) where: Base-Base interactions energy: -418.094 where: short stacking energy: -159.666 Base-Backbone interact. energy: -0.028 local terms energy: -153.209182 where: bonds (distance) C4'-P energy: -27.797 bonds (distance) P-C4' energy: -27.495 flat angles C4'-P-C4' energy: -30.815 flat angles P-C4'-P energy: -19.291 tors. eta vs tors. theta energy: -47.812 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -552.184937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.184937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.326886 (E_RNA) where: Base-Base interactions energy: -417.548 where: short stacking energy: -157.830 Base-Backbone interact. energy: -0.002 local terms energy: -134.776628 where: bonds (distance) C4'-P energy: -17.000 bonds (distance) P-C4' energy: -25.143 flat angles C4'-P-C4' energy: -25.455 flat angles P-C4'-P energy: -23.666 tors. eta vs tors. theta energy: -43.512 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -550.277233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.277233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.585018 (E_RNA) where: Base-Base interactions energy: -409.277 where: short stacking energy: -155.987 Base-Backbone interact. energy: 3.050 local terms energy: -144.357905 where: bonds (distance) C4'-P energy: -22.106 bonds (distance) P-C4' energy: -23.304 flat angles C4'-P-C4' energy: -25.585 flat angles P-C4'-P energy: -24.516 tors. eta vs tors. theta energy: -48.848 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -549.221700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.221700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.726775 (E_RNA) where: Base-Base interactions energy: -400.460 where: short stacking energy: -157.451 Base-Backbone interact. energy: -0.005 local terms energy: -150.582296 where: bonds (distance) C4'-P energy: -26.560 bonds (distance) P-C4' energy: -25.777 flat angles C4'-P-C4' energy: -31.111 flat angles P-C4'-P energy: -17.090 tors. eta vs tors. theta energy: -50.045 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.320 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -535.370415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.370415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.928351 (E_RNA) where: Base-Base interactions energy: -394.638 where: short stacking energy: -144.160 Base-Backbone interact. energy: -0.002 local terms energy: -141.288239 where: bonds (distance) C4'-P energy: -13.612 bonds (distance) P-C4' energy: -23.288 flat angles C4'-P-C4' energy: -32.308 flat angles P-C4'-P energy: -24.551 tors. eta vs tors. theta energy: -47.529 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: 10, replica: 3 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -440.777223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.777223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.909432 (E_RNA) where: Base-Base interactions energy: -349.854 where: short stacking energy: -136.157 Base-Backbone interact. energy: -0.023 local terms energy: -114.823891 where: bonds (distance) C4'-P energy: -14.749 bonds (distance) P-C4' energy: -18.021 flat angles C4'-P-C4' energy: -23.018 flat angles P-C4'-P energy: -14.202 tors. eta vs tors. theta energy: -44.835 Dist. restrs. and SS energy: 23.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.791 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -606.081598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.081598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.175954 (E_RNA) where: Base-Base interactions energy: -441.419 where: short stacking energy: -168.971 Base-Backbone interact. energy: -0.001 local terms energy: -165.572217 where: bonds (distance) C4'-P energy: -28.595 bonds (distance) P-C4' energy: -26.703 flat angles C4'-P-C4' energy: -33.501 flat angles P-C4'-P energy: -25.716 tors. eta vs tors. theta energy: -51.057 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.817 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -589.514998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.514998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.756853 (E_RNA) where: Base-Base interactions energy: -430.556 where: short stacking energy: -165.177 Base-Backbone interact. energy: -0.000 local terms energy: -159.200141 where: bonds (distance) C4'-P energy: -27.244 bonds (distance) P-C4' energy: -26.532 flat angles C4'-P-C4' energy: -32.367 flat angles P-C4'-P energy: -23.252 tors. eta vs tors. theta energy: -49.804 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -587.586626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.586626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.766870 (E_RNA) where: Base-Base interactions energy: -424.375 where: short stacking energy: -157.922 Base-Backbone interact. energy: -0.012 local terms energy: -163.379312 where: bonds (distance) C4'-P energy: -29.169 bonds (distance) P-C4' energy: -29.632 flat angles C4'-P-C4' energy: -29.339 flat angles P-C4'-P energy: -23.385 tors. eta vs tors. theta energy: -51.854 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: 436 Temperature: 1.050000 Total energy: -571.877650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.877650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.159768 (E_RNA) where: Base-Base interactions energy: -421.632 where: short stacking energy: -160.876 Base-Backbone interact. energy: -0.002 local terms energy: -150.526402 where: bonds (distance) C4'-P energy: -27.846 bonds (distance) P-C4' energy: -26.797 flat angles C4'-P-C4' energy: -28.787 flat angles P-C4'-P energy: -19.732 tors. eta vs tors. theta energy: -47.364 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: 7 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -580.429131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.429131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.523681 (E_RNA) where: Base-Base interactions energy: -435.029 where: short stacking energy: -168.933 Base-Backbone interact. energy: -0.001 local terms energy: -145.493717 where: bonds (distance) C4'-P energy: -17.190 bonds (distance) P-C4' energy: -23.683 flat angles C4'-P-C4' energy: -30.351 flat angles P-C4'-P energy: -23.224 tors. eta vs tors. theta energy: -51.045 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: 436 Temperature: 1.150000 Total energy: -556.740914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.740914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.108634 (E_RNA) where: Base-Base interactions energy: -414.414 where: short stacking energy: -157.735 Base-Backbone interact. energy: -0.001 local terms energy: -142.694051 where: bonds (distance) C4'-P energy: -23.929 bonds (distance) P-C4' energy: -18.141 flat angles C4'-P-C4' energy: -30.988 flat angles P-C4'-P energy: -21.905 tors. eta vs tors. theta energy: -47.731 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: 4 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -557.838136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.838136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.354782 (E_RNA) where: Base-Base interactions energy: -407.511 where: short stacking energy: -157.010 Base-Backbone interact. energy: -0.001 local terms energy: -150.843237 where: bonds (distance) C4'-P energy: -29.037 bonds (distance) P-C4' energy: -26.069 flat angles C4'-P-C4' energy: -30.645 flat angles P-C4'-P energy: -17.743 tors. eta vs tors. theta energy: -47.349 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: 8, replica: 9 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -542.569202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.569202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.033395 (E_RNA) where: Base-Base interactions energy: -396.600 where: short stacking energy: -150.004 Base-Backbone interact. energy: -0.042 local terms energy: -146.391491 where: bonds (distance) C4'-P energy: -27.846 bonds (distance) P-C4' energy: -25.293 flat angles C4'-P-C4' energy: -28.684 flat angles P-C4'-P energy: -14.439 tors. eta vs tors. theta energy: -50.129 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: 10 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -524.701422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.701422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.222299 (E_RNA) where: Base-Base interactions energy: -394.872 where: short stacking energy: -146.304 Base-Backbone interact. energy: -0.024 local terms energy: -130.325946 where: bonds (distance) C4'-P energy: -19.800 bonds (distance) P-C4' energy: -14.107 flat angles C4'-P-C4' energy: -32.166 flat angles P-C4'-P energy: -16.266 tors. eta vs tors. theta energy: -47.986 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: 10, replica: 3 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -462.068720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.068720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.808563 (E_RNA) where: Base-Base interactions energy: -351.903 where: short stacking energy: -131.518 Base-Backbone interact. energy: 0.595 local terms energy: -130.836046 where: bonds (distance) C4'-P energy: -20.373 bonds (distance) P-C4' energy: -23.471 flat angles C4'-P-C4' energy: -23.955 flat angles P-C4'-P energy: -19.607 tors. eta vs tors. theta energy: -43.430 Dist. restrs. and SS energy: 19.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.336 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -595.963448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.963448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.314285 (E_RNA) where: Base-Base interactions energy: -422.782 where: short stacking energy: -158.862 Base-Backbone interact. energy: -0.157 local terms energy: -173.448113 where: bonds (distance) C4'-P energy: -32.172 bonds (distance) P-C4' energy: -29.567 flat angles C4'-P-C4' energy: -34.315 flat angles P-C4'-P energy: -28.019 tors. eta vs tors. theta energy: -49.376 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -584.315810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.315810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.773302 (E_RNA) where: Base-Base interactions energy: -426.651 where: short stacking energy: -158.214 Base-Backbone interact. energy: -0.035 local terms energy: -158.087406 where: bonds (distance) C4'-P energy: -30.077 bonds (distance) P-C4' energy: -26.972 flat angles C4'-P-C4' energy: -31.645 flat angles P-C4'-P energy: -22.191 tors. eta vs tors. theta energy: -47.202 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -580.680057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.680057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.728983 (E_RNA) where: Base-Base interactions energy: -426.334 where: short stacking energy: -161.819 Base-Backbone interact. energy: -0.000 local terms energy: -154.394311 where: bonds (distance) C4'-P energy: -25.062 bonds (distance) P-C4' energy: -26.826 flat angles C4'-P-C4' energy: -28.190 flat angles P-C4'-P energy: -24.534 tors. eta vs tors. theta energy: -49.782 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: 4, replica: 7 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -577.817229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.817229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.227445 (E_RNA) where: Base-Base interactions energy: -419.371 where: short stacking energy: -159.789 Base-Backbone interact. energy: -0.001 local terms energy: -158.855087 where: bonds (distance) C4'-P energy: -22.726 bonds (distance) P-C4' energy: -30.123 flat angles C4'-P-C4' energy: -33.828 flat angles P-C4'-P energy: -21.893 tors. eta vs tors. theta energy: -50.285 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: 5, replica: 1 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -562.903474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.903474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.527977 (E_RNA) where: Base-Base interactions energy: -408.616 where: short stacking energy: -157.567 Base-Backbone interact. energy: -0.001 local terms energy: -154.911011 where: bonds (distance) C4'-P energy: -27.019 bonds (distance) P-C4' energy: -24.229 flat angles C4'-P-C4' energy: -28.296 flat angles P-C4'-P energy: -26.159 tors. eta vs tors. theta energy: -49.208 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -550.000411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.000411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.596131 (E_RNA) where: Base-Base interactions energy: -405.362 where: short stacking energy: -154.715 Base-Backbone interact. energy: -0.012 local terms energy: -145.222707 where: bonds (distance) C4'-P energy: -19.020 bonds (distance) P-C4' energy: -27.600 flat angles C4'-P-C4' energy: -30.702 flat angles P-C4'-P energy: -22.066 tors. eta vs tors. theta energy: -45.834 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -546.358440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.358440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.614772 (E_RNA) where: Base-Base interactions energy: -407.244 where: short stacking energy: -150.504 Base-Backbone interact. energy: -0.276 local terms energy: -139.095007 where: bonds (distance) C4'-P energy: -18.475 bonds (distance) P-C4' energy: -26.015 flat angles C4'-P-C4' energy: -23.921 flat angles P-C4'-P energy: -23.683 tors. eta vs tors. theta energy: -47.002 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -535.521375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.521375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.995247 (E_RNA) where: Base-Base interactions energy: -389.051 where: short stacking energy: -148.504 Base-Backbone interact. energy: 0.708 local terms energy: -147.653109 where: bonds (distance) C4'-P energy: -23.892 bonds (distance) P-C4' energy: -25.312 flat angles C4'-P-C4' energy: -31.303 flat angles P-C4'-P energy: -17.125 tors. eta vs tors. theta energy: -50.020 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -529.692350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.692350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.882917 (E_RNA) where: Base-Base interactions energy: -384.875 where: short stacking energy: -147.824 Base-Backbone interact. energy: -0.042 local terms energy: -144.965351 where: bonds (distance) C4'-P energy: -24.865 bonds (distance) P-C4' energy: -24.847 flat angles C4'-P-C4' energy: -27.205 flat angles P-C4'-P energy: -19.187 tors. eta vs tors. theta energy: -48.861 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: 10, replica: 3 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -461.538033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.538033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.778724 (E_RNA) where: Base-Base interactions energy: -360.271 where: short stacking energy: -133.358 Base-Backbone interact. energy: -0.025 local terms energy: -122.841763 where: bonds (distance) C4'-P energy: -23.587 bonds (distance) P-C4' energy: -16.067 flat angles C4'-P-C4' energy: -29.154 flat angles P-C4'-P energy: -10.769 tors. eta vs tors. theta energy: -43.264 Dist. restrs. and SS energy: 19.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.359 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -578.015568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.015568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.083880 (E_RNA) where: Base-Base interactions energy: -424.257 where: short stacking energy: -168.215 Base-Backbone interact. energy: -0.002 local terms energy: -153.867991 where: bonds (distance) C4'-P energy: -29.164 bonds (distance) P-C4' energy: -23.474 flat angles C4'-P-C4' energy: -32.300 flat angles P-C4'-P energy: -22.181 tors. eta vs tors. theta energy: -46.749 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -592.408856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.408856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.717069 (E_RNA) where: Base-Base interactions energy: -420.501 where: short stacking energy: -161.711 Base-Backbone interact. energy: -0.239 local terms energy: -171.976953 where: bonds (distance) C4'-P energy: -30.954 bonds (distance) P-C4' energy: -27.908 flat angles C4'-P-C4' energy: -34.132 flat angles P-C4'-P energy: -27.397 tors. eta vs tors. theta energy: -51.585 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: 7 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -584.202846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.202846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.361926 (E_RNA) where: Base-Base interactions energy: -426.526 where: short stacking energy: -162.411 Base-Backbone interact. energy: -0.001 local terms energy: -157.835352 where: bonds (distance) C4'-P energy: -23.846 bonds (distance) P-C4' energy: -29.238 flat angles C4'-P-C4' energy: -30.241 flat angles P-C4'-P energy: -23.671 tors. eta vs tors. theta energy: -50.839 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -569.647522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.647522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.859842 (E_RNA) where: Base-Base interactions energy: -420.195 where: short stacking energy: -160.786 Base-Backbone interact. energy: -0.005 local terms energy: -149.659508 where: bonds (distance) C4'-P energy: -24.426 bonds (distance) P-C4' energy: -25.649 flat angles C4'-P-C4' energy: -31.166 flat angles P-C4'-P energy: -19.796 tors. eta vs tors. theta energy: -48.622 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: 4 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -586.724537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.724537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.219542 (E_RNA) where: Base-Base interactions energy: -423.206 where: short stacking energy: -166.094 Base-Backbone interact. energy: -0.001 local terms energy: -164.011744 where: bonds (distance) C4'-P energy: -28.680 bonds (distance) P-C4' energy: -28.880 flat angles C4'-P-C4' energy: -31.546 flat angles P-C4'-P energy: -24.837 tors. eta vs tors. theta energy: -50.069 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -565.213195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.213195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.726397 (E_RNA) where: Base-Base interactions energy: -417.407 where: short stacking energy: -159.120 Base-Backbone interact. energy: -0.010 local terms energy: -148.309811 where: bonds (distance) C4'-P energy: -23.046 bonds (distance) P-C4' energy: -23.658 flat angles C4'-P-C4' energy: -30.417 flat angles P-C4'-P energy: -21.599 tors. eta vs tors. theta energy: -49.590 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -551.486799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.486799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.878280 (E_RNA) where: Base-Base interactions energy: -397.086 where: short stacking energy: -148.175 Base-Backbone interact. energy: -0.000 local terms energy: -154.791909 where: bonds (distance) C4'-P energy: -30.502 bonds (distance) P-C4' energy: -20.916 flat angles C4'-P-C4' energy: -30.180 flat angles P-C4'-P energy: -22.795 tors. eta vs tors. theta energy: -50.400 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -552.241491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.241491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.609827 (E_RNA) where: Base-Base interactions energy: -411.463 where: short stacking energy: -161.203 Base-Backbone interact. energy: -0.004 local terms energy: -141.143430 where: bonds (distance) C4'-P energy: -15.139 bonds (distance) P-C4' energy: -21.927 flat angles C4'-P-C4' energy: -31.274 flat angles P-C4'-P energy: -22.415 tors. eta vs tors. theta energy: -50.388 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -553.536547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.536547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.958834 (E_RNA) where: Base-Base interactions energy: -408.242 where: short stacking energy: -155.083 Base-Backbone interact. energy: -0.015 local terms energy: -145.702021 where: bonds (distance) C4'-P energy: -23.274 bonds (distance) P-C4' energy: -24.444 flat angles C4'-P-C4' energy: -34.472 flat angles P-C4'-P energy: -15.180 tors. eta vs tors. theta energy: -48.332 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -462.711312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.711312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.893800 (E_RNA) where: Base-Base interactions energy: -359.193 where: short stacking energy: -140.459 Base-Backbone interact. energy: -0.060 local terms energy: -136.582165 where: bonds (distance) C4'-P energy: -15.373 bonds (distance) P-C4' energy: -25.790 flat angles C4'-P-C4' energy: -28.881 flat angles P-C4'-P energy: -22.088 tors. eta vs tors. theta energy: -44.450 Dist. restrs. and SS energy: 32.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.941 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -607.566241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.566241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.756006 (E_RNA) where: Base-Base interactions energy: -438.532 where: short stacking energy: -165.777 Base-Backbone interact. energy: -0.000 local terms energy: -169.223720 where: bonds (distance) C4'-P energy: -31.454 bonds (distance) P-C4' energy: -25.334 flat angles C4'-P-C4' energy: -36.049 flat angles P-C4'-P energy: -26.753 tors. eta vs tors. theta energy: -49.634 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: 7 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -589.012781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.012781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.223779 (E_RNA) where: Base-Base interactions energy: -430.259 where: short stacking energy: -166.419 Base-Backbone interact. energy: -0.000 local terms energy: -158.964701 where: bonds (distance) C4'-P energy: -21.027 bonds (distance) P-C4' energy: -28.552 flat angles C4'-P-C4' energy: -32.670 flat angles P-C4'-P energy: -26.693 tors. eta vs tors. theta energy: -50.022 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -584.548141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.548141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.699663 (E_RNA) where: Base-Base interactions energy: -424.430 where: short stacking energy: -160.956 Base-Backbone interact. energy: -0.001 local terms energy: -160.408691 where: bonds (distance) C4'-P energy: -25.119 bonds (distance) P-C4' energy: -27.331 flat angles C4'-P-C4' energy: -30.596 flat angles P-C4'-P energy: -26.645 tors. eta vs tors. theta energy: -50.718 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -582.985805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.985805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.282708 (E_RNA) where: Base-Base interactions energy: -418.807 where: short stacking energy: -159.901 Base-Backbone interact. energy: 2.141 local terms energy: -166.617012 where: bonds (distance) C4'-P energy: -24.982 bonds (distance) P-C4' energy: -32.129 flat angles C4'-P-C4' energy: -32.568 flat angles P-C4'-P energy: -23.827 tors. eta vs tors. theta energy: -53.112 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: 4 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -573.516018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.516018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.059139 (E_RNA) where: Base-Base interactions energy: -417.290 where: short stacking energy: -163.723 Base-Backbone interact. energy: -0.158 local terms energy: -156.611151 where: bonds (distance) C4'-P energy: -27.773 bonds (distance) P-C4' energy: -26.448 flat angles C4'-P-C4' energy: -30.174 flat angles P-C4'-P energy: -24.256 tors. eta vs tors. theta energy: -47.959 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -558.622563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.622563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.890874 (E_RNA) where: Base-Base interactions energy: -417.782 where: short stacking energy: -157.366 Base-Backbone interact. energy: -0.003 local terms energy: -141.106359 where: bonds (distance) C4'-P energy: -22.741 bonds (distance) P-C4' energy: -23.397 flat angles C4'-P-C4' energy: -32.229 flat angles P-C4'-P energy: -14.256 tors. eta vs tors. theta energy: -48.483 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -554.277589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.277589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.431464 (E_RNA) where: Base-Base interactions energy: -403.336 where: short stacking energy: -153.845 Base-Backbone interact. energy: -0.003 local terms energy: -151.092813 where: bonds (distance) C4'-P energy: -22.927 bonds (distance) P-C4' energy: -29.114 flat angles C4'-P-C4' energy: -30.400 flat angles P-C4'-P energy: -21.044 tors. eta vs tors. theta energy: -47.608 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: 9 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -548.089798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.089798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.414015 (E_RNA) where: Base-Base interactions energy: -391.185 where: short stacking energy: -144.560 Base-Backbone interact. energy: -0.005 local terms energy: -157.223969 where: bonds (distance) C4'-P energy: -26.616 bonds (distance) P-C4' energy: -22.426 flat angles C4'-P-C4' energy: -32.260 flat angles P-C4'-P energy: -28.449 tors. eta vs tors. theta energy: -47.473 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: 9, replica: 2 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -533.136060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.136060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.854854 (E_RNA) where: Base-Base interactions energy: -397.522 where: short stacking energy: -148.078 Base-Backbone interact. energy: -0.123 local terms energy: -136.209789 where: bonds (distance) C4'-P energy: -19.262 bonds (distance) P-C4' energy: -25.052 flat angles C4'-P-C4' energy: -29.210 flat angles P-C4'-P energy: -17.215 tors. eta vs tors. theta energy: -45.471 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -479.097613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.097613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.706651 (E_RNA) where: Base-Base interactions energy: -367.537 where: short stacking energy: -146.520 Base-Backbone interact. energy: -0.001 local terms energy: -136.168973 where: bonds (distance) C4'-P energy: -21.053 bonds (distance) P-C4' energy: -26.521 flat angles C4'-P-C4' energy: -28.944 flat angles P-C4'-P energy: -12.461 tors. eta vs tors. theta energy: -47.190 Dist. restrs. and SS energy: 24.609 (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: 6 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -596.208401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.208401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.313039 (E_RNA) where: Base-Base interactions energy: -426.845 where: short stacking energy: -160.118 Base-Backbone interact. energy: -0.000 local terms energy: -169.467133 where: bonds (distance) C4'-P energy: -29.566 bonds (distance) P-C4' energy: -31.451 flat angles C4'-P-C4' energy: -32.153 flat angles P-C4'-P energy: -27.375 tors. eta vs tors. theta energy: -48.922 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -597.187991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.187991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.534225 (E_RNA) where: Base-Base interactions energy: -432.350 where: short stacking energy: -167.318 Base-Backbone interact. energy: -0.001 local terms energy: -165.183696 where: bonds (distance) C4'-P energy: -26.812 bonds (distance) P-C4' energy: -31.587 flat angles C4'-P-C4' energy: -32.615 flat angles P-C4'-P energy: -23.889 tors. eta vs tors. theta energy: -50.281 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -585.983012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.983012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.118334 (E_RNA) where: Base-Base interactions energy: -424.447 where: short stacking energy: -165.066 Base-Backbone interact. energy: -0.212 local terms energy: -161.458786 where: bonds (distance) C4'-P energy: -25.514 bonds (distance) P-C4' energy: -29.198 flat angles C4'-P-C4' energy: -35.429 flat angles P-C4'-P energy: -22.178 tors. eta vs tors. theta energy: -49.140 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -575.685084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.685084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.767325 (E_RNA) where: Base-Base interactions energy: -417.710 where: short stacking energy: -154.856 Base-Backbone interact. energy: -0.006 local terms energy: -158.051553 where: bonds (distance) C4'-P energy: -30.086 bonds (distance) P-C4' energy: -23.743 flat angles C4'-P-C4' energy: -32.733 flat angles P-C4'-P energy: -21.721 tors. eta vs tors. theta energy: -49.767 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -566.938873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.938873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.586411 (E_RNA) where: Base-Base interactions energy: -412.832 where: short stacking energy: -157.933 Base-Backbone interact. energy: -0.000 local terms energy: -154.754039 where: bonds (distance) C4'-P energy: -31.347 bonds (distance) P-C4' energy: -22.591 flat angles C4'-P-C4' energy: -30.162 flat angles P-C4'-P energy: -24.188 tors. eta vs tors. theta energy: -46.466 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -559.584527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.584527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.926822 (E_RNA) where: Base-Base interactions energy: -417.974 where: short stacking energy: -159.749 Base-Backbone interact. energy: -0.003 local terms energy: -141.950259 where: bonds (distance) C4'-P energy: -25.804 bonds (distance) P-C4' energy: -19.449 flat angles C4'-P-C4' energy: -26.757 flat angles P-C4'-P energy: -19.994 tors. eta vs tors. theta energy: -49.946 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -568.344120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.344120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.882395 (E_RNA) where: Base-Base interactions energy: -411.891 where: short stacking energy: -157.196 Base-Backbone interact. energy: -0.001 local terms energy: -156.991058 where: bonds (distance) C4'-P energy: -26.218 bonds (distance) P-C4' energy: -27.438 flat angles C4'-P-C4' energy: -30.973 flat angles P-C4'-P energy: -23.612 tors. eta vs tors. theta energy: -48.749 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -556.503751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.503751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.926263 (E_RNA) where: Base-Base interactions energy: -408.453 where: short stacking energy: -153.672 Base-Backbone interact. energy: 0.813 local terms energy: -149.286831 where: bonds (distance) C4'-P energy: -29.441 bonds (distance) P-C4' energy: -23.530 flat angles C4'-P-C4' energy: -27.088 flat angles P-C4'-P energy: -21.164 tors. eta vs tors. theta energy: -48.063 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: 2 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -534.748177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.748177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.761412 (E_RNA) where: Base-Base interactions energy: -389.024 where: short stacking energy: -154.548 Base-Backbone interact. energy: -0.000 local terms energy: -146.737467 where: bonds (distance) C4'-P energy: -27.582 bonds (distance) P-C4' energy: -17.096 flat angles C4'-P-C4' energy: -30.235 flat angles P-C4'-P energy: -24.204 tors. eta vs tors. theta energy: -47.621 Dist. restrs. and SS energy: 1.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -439.857064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.857064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.887268 (E_RNA) where: Base-Base interactions energy: -343.347 where: short stacking energy: -133.587 Base-Backbone interact. energy: 0.574 local terms energy: -129.114110 where: bonds (distance) C4'-P energy: -15.865 bonds (distance) P-C4' energy: -24.837 flat angles C4'-P-C4' energy: -29.579 flat angles P-C4'-P energy: -20.429 tors. eta vs tors. theta energy: -38.404 Dist. restrs. and SS energy: 32.030 (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: 6 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -595.808047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.808047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.368616 (E_RNA) where: Base-Base interactions energy: -432.077 where: short stacking energy: -168.420 Base-Backbone interact. energy: -0.002 local terms energy: -164.290150 where: bonds (distance) C4'-P energy: -25.301 bonds (distance) P-C4' energy: -28.496 flat angles C4'-P-C4' energy: -34.757 flat angles P-C4'-P energy: -22.726 tors. eta vs tors. theta energy: -53.009 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: 5 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -592.650676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.650676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.023626 (E_RNA) where: Base-Base interactions energy: -431.650 where: short stacking energy: -165.919 Base-Backbone interact. energy: -0.001 local terms energy: -161.373401 where: bonds (distance) C4'-P energy: -26.065 bonds (distance) P-C4' energy: -29.642 flat angles C4'-P-C4' energy: -32.038 flat angles P-C4'-P energy: -22.754 tors. eta vs tors. theta energy: -50.875 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: 7 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -584.441357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.441357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.580991 (E_RNA) where: Base-Base interactions energy: -424.102 where: short stacking energy: -162.587 Base-Backbone interact. energy: -0.005 local terms energy: -160.474332 where: bonds (distance) C4'-P energy: -26.410 bonds (distance) P-C4' energy: -20.063 flat angles C4'-P-C4' energy: -35.091 flat angles P-C4'-P energy: -26.497 tors. eta vs tors. theta energy: -52.413 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: 8 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -566.047915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.047915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.135626 (E_RNA) where: Base-Base interactions energy: -421.677 where: short stacking energy: -157.402 Base-Backbone interact. energy: -0.002 local terms energy: -144.457193 where: bonds (distance) C4'-P energy: -19.861 bonds (distance) P-C4' energy: -20.786 flat angles C4'-P-C4' energy: -32.040 flat angles P-C4'-P energy: -21.077 tors. eta vs tors. theta energy: -50.694 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: 5, replica: 4 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -571.752170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.752170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.869184 (E_RNA) where: Base-Base interactions energy: -418.859 where: short stacking energy: -163.122 Base-Backbone interact. energy: -0.000 local terms energy: -153.010054 where: bonds (distance) C4'-P energy: -28.968 bonds (distance) P-C4' energy: -22.238 flat angles C4'-P-C4' energy: -29.441 flat angles P-C4'-P energy: -22.604 tors. eta vs tors. theta energy: -49.760 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -578.188764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.188764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.404667 (E_RNA) where: Base-Base interactions energy: -412.837 where: short stacking energy: -162.207 Base-Backbone interact. energy: -0.001 local terms energy: -165.566730 where: bonds (distance) C4'-P energy: -27.868 bonds (distance) P-C4' energy: -29.560 flat angles C4'-P-C4' energy: -34.162 flat angles P-C4'-P energy: -23.467 tors. eta vs tors. theta energy: -50.510 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: 10 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -547.517099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.517099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.740779 (E_RNA) where: Base-Base interactions energy: -408.559 where: short stacking energy: -152.858 Base-Backbone interact. energy: -0.002 local terms energy: -139.180403 where: bonds (distance) C4'-P energy: -18.675 bonds (distance) P-C4' energy: -28.582 flat angles C4'-P-C4' energy: -23.740 flat angles P-C4'-P energy: -21.050 tors. eta vs tors. theta energy: -47.133 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: 441 Temperature: 1.250000 Total energy: -544.275097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.275097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.553935 (E_RNA) where: Base-Base interactions energy: -407.197 where: short stacking energy: -157.019 Base-Backbone interact. energy: -0.004 local terms energy: -137.353505 where: bonds (distance) C4'-P energy: -17.130 bonds (distance) P-C4' energy: -28.025 flat angles C4'-P-C4' energy: -30.595 flat angles P-C4'-P energy: -14.352 tors. eta vs tors. theta energy: -47.252 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: 441 Temperature: 1.300000 Total energy: -541.651198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.651198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.477245 (E_RNA) where: Base-Base interactions energy: -388.274 where: short stacking energy: -148.777 Base-Backbone interact. energy: 2.122 local terms energy: -156.325322 where: bonds (distance) C4'-P energy: -30.992 bonds (distance) P-C4' energy: -30.940 flat angles C4'-P-C4' energy: -28.720 flat angles P-C4'-P energy: -21.315 tors. eta vs tors. theta energy: -44.357 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -443.466509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.466509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.602954 (E_RNA) where: Base-Base interactions energy: -354.147 where: short stacking energy: -138.223 Base-Backbone interact. energy: -0.140 local terms energy: -122.797437 where: bonds (distance) C4'-P energy: -17.003 bonds (distance) P-C4' energy: -23.896 flat angles C4'-P-C4' energy: -22.362 flat angles P-C4'-P energy: -18.749 tors. eta vs tors. theta energy: -40.788 Dist. restrs. and SS energy: 31.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.481 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -596.196406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.196406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.549617 (E_RNA) where: Base-Base interactions energy: -433.776 where: short stacking energy: -168.143 Base-Backbone interact. energy: -0.001 local terms energy: -162.772928 where: bonds (distance) C4'-P energy: -24.547 bonds (distance) P-C4' energy: -26.555 flat angles C4'-P-C4' energy: -36.116 flat angles P-C4'-P energy: -21.961 tors. eta vs tors. theta energy: -53.593 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -586.486179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.486179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.705678 (E_RNA) where: Base-Base interactions energy: -432.046 where: short stacking energy: -167.919 Base-Backbone interact. energy: -0.001 local terms energy: -154.658580 where: bonds (distance) C4'-P energy: -21.025 bonds (distance) P-C4' energy: -30.148 flat angles C4'-P-C4' energy: -30.340 flat angles P-C4'-P energy: -23.895 tors. eta vs tors. theta energy: -49.251 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -593.534351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.534351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.645575 (E_RNA) where: Base-Base interactions energy: -429.068 where: short stacking energy: -164.065 Base-Backbone interact. energy: -0.011 local terms energy: -164.566628 where: bonds (distance) C4'-P energy: -28.813 bonds (distance) P-C4' energy: -24.223 flat angles C4'-P-C4' energy: -34.036 flat angles P-C4'-P energy: -25.911 tors. eta vs tors. theta energy: -51.584 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: 8 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -581.999330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.999330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.137352 (E_RNA) where: Base-Base interactions energy: -429.191 where: short stacking energy: -167.669 Base-Backbone interact. energy: -0.293 local terms energy: -153.333269 where: bonds (distance) C4'-P energy: -23.853 bonds (distance) P-C4' energy: -26.392 flat angles C4'-P-C4' energy: -28.487 flat angles P-C4'-P energy: -23.985 tors. eta vs tors. theta energy: -50.617 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.680 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -570.844582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.844582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.097253 (E_RNA) where: Base-Base interactions energy: -414.102 where: short stacking energy: -161.175 Base-Backbone interact. energy: -0.005 local terms energy: -156.990162 where: bonds (distance) C4'-P energy: -24.728 bonds (distance) P-C4' energy: -27.870 flat angles C4'-P-C4' energy: -28.450 flat angles P-C4'-P energy: -24.648 tors. eta vs tors. theta energy: -51.294 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: 4 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -549.844983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.844983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.093660 (E_RNA) where: Base-Base interactions energy: -408.709 where: short stacking energy: -154.750 Base-Backbone interact. energy: 0.061 local terms energy: -141.445298 where: bonds (distance) C4'-P energy: -20.915 bonds (distance) P-C4' energy: -25.148 flat angles C4'-P-C4' energy: -28.090 flat angles P-C4'-P energy: -21.014 tors. eta vs tors. theta energy: -46.278 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -547.430444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.430444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.509429 (E_RNA) where: Base-Base interactions energy: -408.058 where: short stacking energy: -154.673 Base-Backbone interact. energy: -0.008 local terms energy: -139.443588 where: bonds (distance) C4'-P energy: -23.570 bonds (distance) P-C4' energy: -18.885 flat angles C4'-P-C4' energy: -29.479 flat angles P-C4'-P energy: -21.775 tors. eta vs tors. theta energy: -45.734 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -538.180889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.180889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.333341 (E_RNA) where: Base-Base interactions energy: -400.555 where: short stacking energy: -156.225 Base-Backbone interact. energy: -0.004 local terms energy: -137.774495 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -21.551 flat angles C4'-P-C4' energy: -30.974 flat angles P-C4'-P energy: -17.368 tors. eta vs tors. theta energy: -45.858 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -547.565171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.565171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.163743 (E_RNA) where: Base-Base interactions energy: -403.699 where: short stacking energy: -154.632 Base-Backbone interact. energy: -0.049 local terms energy: -144.415925 where: bonds (distance) C4'-P energy: -14.448 bonds (distance) P-C4' energy: -22.979 flat angles C4'-P-C4' energy: -30.916 flat angles P-C4'-P energy: -25.896 tors. eta vs tors. theta energy: -50.177 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: 10, replica: 3 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -475.565275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.565275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.830617 (E_RNA) where: Base-Base interactions energy: -364.763 where: short stacking energy: -139.887 Base-Backbone interact. energy: -0.225 local terms energy: -137.936095 where: bonds (distance) C4'-P energy: -21.694 bonds (distance) P-C4' energy: -20.284 flat angles C4'-P-C4' energy: -29.658 flat angles P-C4'-P energy: -19.751 tors. eta vs tors. theta energy: -46.550 Dist. restrs. and SS energy: 27.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -598.412941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.412941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.894308 (E_RNA) where: Base-Base interactions energy: -427.655 where: short stacking energy: -169.329 Base-Backbone interact. energy: -0.045 local terms energy: -171.194200 where: bonds (distance) C4'-P energy: -31.808 bonds (distance) P-C4' energy: -31.327 flat angles C4'-P-C4' energy: -34.275 flat angles P-C4'-P energy: -24.775 tors. eta vs tors. theta energy: -49.009 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: 2, replica: 7 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -594.379073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.379073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.887358 (E_RNA) where: Base-Base interactions energy: -421.604 where: short stacking energy: -163.709 Base-Backbone interact. energy: -0.295 local terms energy: -172.988832 where: bonds (distance) C4'-P energy: -27.734 bonds (distance) P-C4' energy: -31.561 flat angles C4'-P-C4' energy: -35.030 flat angles P-C4'-P energy: -26.491 tors. eta vs tors. theta energy: -52.172 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: 3, replica: 5 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -585.575747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.575747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.677756 (E_RNA) where: Base-Base interactions energy: -421.220 where: short stacking energy: -161.045 Base-Backbone interact. energy: -0.002 local terms energy: -164.455883 where: bonds (distance) C4'-P energy: -30.333 bonds (distance) P-C4' energy: -30.217 flat angles C4'-P-C4' energy: -32.964 flat angles P-C4'-P energy: -22.678 tors. eta vs tors. theta energy: -48.263 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: 443 Temperature: 1.050000 Total energy: -576.598667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.598667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.724338 (E_RNA) where: Base-Base interactions energy: -427.713 where: short stacking energy: -160.264 Base-Backbone interact. energy: -0.003 local terms energy: -149.008501 where: bonds (distance) C4'-P energy: -22.029 bonds (distance) P-C4' energy: -18.603 flat angles C4'-P-C4' energy: -32.907 flat angles P-C4'-P energy: -27.188 tors. eta vs tors. theta energy: -48.282 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: 8 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -564.317089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.317089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.510175 (E_RNA) where: Base-Base interactions energy: -411.193 where: short stacking energy: -161.132 Base-Backbone interact. energy: -0.003 local terms energy: -153.314864 where: bonds (distance) C4'-P energy: -24.871 bonds (distance) P-C4' energy: -27.250 flat angles C4'-P-C4' energy: -27.869 flat angles P-C4'-P energy: -22.928 tors. eta vs tors. theta energy: -50.396 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: 443 Temperature: 1.150000 Total energy: -555.068245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.068245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.308082 (E_RNA) where: Base-Base interactions energy: -418.025 where: short stacking energy: -157.687 Base-Backbone interact. energy: -0.031 local terms energy: -137.322232 where: bonds (distance) C4'-P energy: -18.042 bonds (distance) P-C4' energy: -15.461 flat angles C4'-P-C4' energy: -28.466 flat angles P-C4'-P energy: -25.634 tors. eta vs tors. theta energy: -49.718 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -546.277247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.277247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.514093 (E_RNA) where: Base-Base interactions energy: -406.356 where: short stacking energy: -151.710 Base-Backbone interact. energy: -0.001 local terms energy: -142.237735 where: bonds (distance) C4'-P energy: -21.937 bonds (distance) P-C4' energy: -19.959 flat angles C4'-P-C4' energy: -26.745 flat angles P-C4'-P energy: -24.581 tors. eta vs tors. theta energy: -49.016 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.081 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -555.376559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.376559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.927751 (E_RNA) where: Base-Base interactions energy: -410.972 where: short stacking energy: -160.720 Base-Backbone interact. energy: -0.006 local terms energy: -144.950458 where: bonds (distance) C4'-P energy: -21.519 bonds (distance) P-C4' energy: -26.783 flat angles C4'-P-C4' energy: -25.485 flat angles P-C4'-P energy: -21.148 tors. eta vs tors. theta energy: -50.015 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -534.194566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.194566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.580145 (E_RNA) where: Base-Base interactions energy: -398.587 where: short stacking energy: -153.998 Base-Backbone interact. energy: 0.270 local terms energy: -136.262966 where: bonds (distance) C4'-P energy: -21.221 bonds (distance) P-C4' energy: -20.006 flat angles C4'-P-C4' energy: -26.911 flat angles P-C4'-P energy: -21.117 tors. eta vs tors. theta energy: -47.008 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -445.640397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.640397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.668911 (E_RNA) where: Base-Base interactions energy: -335.136 where: short stacking energy: -136.993 Base-Backbone interact. energy: -0.594 local terms energy: -140.938634 where: bonds (distance) C4'-P energy: -22.892 bonds (distance) P-C4' energy: -26.886 flat angles C4'-P-C4' energy: -26.353 flat angles P-C4'-P energy: -19.078 tors. eta vs tors. theta energy: -45.730 Dist. restrs. and SS energy: 31.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -594.023338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.023338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.426266 (E_RNA) where: Base-Base interactions energy: -428.946 where: short stacking energy: -167.891 Base-Backbone interact. energy: -0.006 local terms energy: -166.086000 where: bonds (distance) C4'-P energy: -27.943 bonds (distance) P-C4' energy: -32.884 flat angles C4'-P-C4' energy: -31.901 flat angles P-C4'-P energy: -22.481 tors. eta vs tors. theta energy: -50.877 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.612 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -596.734732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.734732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.119177 (E_RNA) where: Base-Base interactions energy: -430.308 where: short stacking energy: -169.150 Base-Backbone interact. energy: -0.001 local terms energy: -166.809876 where: bonds (distance) C4'-P energy: -27.989 bonds (distance) P-C4' energy: -33.277 flat angles C4'-P-C4' energy: -32.282 flat angles P-C4'-P energy: -21.591 tors. eta vs tors. theta energy: -51.671 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -583.653122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.653122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.982822 (E_RNA) where: Base-Base interactions energy: -428.793 where: short stacking energy: -164.326 Base-Backbone interact. energy: -0.169 local terms energy: -155.020278 where: bonds (distance) C4'-P energy: -19.765 bonds (distance) P-C4' energy: -29.460 flat angles C4'-P-C4' energy: -30.209 flat angles P-C4'-P energy: -24.578 tors. eta vs tors. theta energy: -51.009 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -577.384590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.384590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.672128 (E_RNA) where: Base-Base interactions energy: -424.925 where: short stacking energy: -163.270 Base-Backbone interact. energy: -0.001 local terms energy: -152.745894 where: bonds (distance) C4'-P energy: -22.078 bonds (distance) P-C4' energy: -30.257 flat angles C4'-P-C4' energy: -28.417 flat angles P-C4'-P energy: -23.156 tors. eta vs tors. theta energy: -48.838 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -569.122039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.122039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.167874 (E_RNA) where: Base-Base interactions energy: -421.717 where: short stacking energy: -160.825 Base-Backbone interact. energy: -0.003 local terms energy: -147.447721 where: bonds (distance) C4'-P energy: -29.196 bonds (distance) P-C4' energy: -16.615 flat angles C4'-P-C4' energy: -29.598 flat angles P-C4'-P energy: -20.387 tors. eta vs tors. theta energy: -51.651 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: 4 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -558.836410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.836410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.029373 (E_RNA) where: Base-Base interactions energy: -415.385 where: short stacking energy: -157.807 Base-Backbone interact. energy: -0.368 local terms energy: -144.077130 where: bonds (distance) C4'-P energy: -27.311 bonds (distance) P-C4' energy: -18.344 flat angles C4'-P-C4' energy: -27.816 flat angles P-C4'-P energy: -22.223 tors. eta vs tors. theta energy: -48.383 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.801 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -564.157278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.157278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.379628 (E_RNA) where: Base-Base interactions energy: -417.354 where: short stacking energy: -159.585 Base-Backbone interact. energy: -0.012 local terms energy: -147.013463 where: bonds (distance) C4'-P energy: -20.554 bonds (distance) P-C4' energy: -27.831 flat angles C4'-P-C4' energy: -29.924 flat angles P-C4'-P energy: -20.217 tors. eta vs tors. theta energy: -48.488 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: 2 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -546.311461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.311461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.793289 (E_RNA) where: Base-Base interactions energy: -396.605 where: short stacking energy: -148.209 Base-Backbone interact. energy: -0.024 local terms energy: -150.368700 where: bonds (distance) C4'-P energy: -24.076 bonds (distance) P-C4' energy: -28.167 flat angles C4'-P-C4' energy: -30.305 flat angles P-C4'-P energy: -20.805 tors. eta vs tors. theta energy: -47.016 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -529.327634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.327634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.492555 (E_RNA) where: Base-Base interactions energy: -391.843 where: short stacking energy: -145.022 Base-Backbone interact. energy: -0.001 local terms energy: -137.648559 where: bonds (distance) C4'-P energy: -17.650 bonds (distance) P-C4' energy: -28.749 flat angles C4'-P-C4' energy: -27.682 flat angles P-C4'-P energy: -15.738 tors. eta vs tors. theta energy: -47.829 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: 3 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -459.827620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.827620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.526601 (E_RNA) where: Base-Base interactions energy: -357.666 where: short stacking energy: -138.607 Base-Backbone interact. energy: -0.001 local terms energy: -128.494327 where: bonds (distance) C4'-P energy: -15.774 bonds (distance) P-C4' energy: -22.339 flat angles C4'-P-C4' energy: -33.616 flat angles P-C4'-P energy: -12.165 tors. eta vs tors. theta energy: -44.600 Dist. restrs. and SS energy: 25.699 (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: 445 Temperature: 0.900000 Total energy: -594.645221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.645221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.072136 (E_RNA) where: Base-Base interactions energy: -431.856 where: short stacking energy: -167.803 Base-Backbone interact. energy: -0.000 local terms energy: -163.215858 where: bonds (distance) C4'-P energy: -26.095 bonds (distance) P-C4' energy: -31.663 flat angles C4'-P-C4' energy: -30.616 flat angles P-C4'-P energy: -25.573 tors. eta vs tors. theta energy: -49.268 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: 1 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -591.971439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.971439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.028894 (E_RNA) where: Base-Base interactions energy: -429.896 where: short stacking energy: -164.386 Base-Backbone interact. energy: -0.239 local terms energy: -161.893696 where: bonds (distance) C4'-P energy: -27.415 bonds (distance) P-C4' energy: -29.079 flat angles C4'-P-C4' energy: -31.178 flat angles P-C4'-P energy: -23.657 tors. eta vs tors. theta energy: -50.565 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: 7 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -585.843144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.843144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.910165 (E_RNA) where: Base-Base interactions energy: -431.038 where: short stacking energy: -165.617 Base-Backbone interact. energy: -0.132 local terms energy: -154.740912 where: bonds (distance) C4'-P energy: -18.638 bonds (distance) P-C4' energy: -27.596 flat angles C4'-P-C4' energy: -33.467 flat angles P-C4'-P energy: -26.620 tors. eta vs tors. theta energy: -48.419 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -574.209688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.209688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.743185 (E_RNA) where: Base-Base interactions energy: -421.838 where: short stacking energy: -160.524 Base-Backbone interact. energy: -0.001 local terms energy: -152.904237 where: bonds (distance) C4'-P energy: -23.401 bonds (distance) P-C4' energy: -22.595 flat angles C4'-P-C4' energy: -32.477 flat angles P-C4'-P energy: -24.126 tors. eta vs tors. theta energy: -50.305 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -574.071931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.071931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.153147 (E_RNA) where: Base-Base interactions energy: -422.659 where: short stacking energy: -157.546 Base-Backbone interact. energy: -0.005 local terms energy: -151.489034 where: bonds (distance) C4'-P energy: -24.008 bonds (distance) P-C4' energy: -23.337 flat angles C4'-P-C4' energy: -30.370 flat angles P-C4'-P energy: -23.472 tors. eta vs tors. theta energy: -50.302 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -566.330428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.330428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.590224 (E_RNA) where: Base-Base interactions energy: -412.685 where: short stacking energy: -155.784 Base-Backbone interact. energy: -0.000 local terms energy: -153.905380 where: bonds (distance) C4'-P energy: -16.182 bonds (distance) P-C4' energy: -32.546 flat angles C4'-P-C4' energy: -32.114 flat angles P-C4'-P energy: -23.634 tors. eta vs tors. theta energy: -49.430 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: 4 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -550.256185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.256185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.699606 (E_RNA) where: Base-Base interactions energy: -410.387 where: short stacking energy: -155.666 Base-Backbone interact. energy: -0.025 local terms energy: -141.555665 where: bonds (distance) C4'-P energy: -13.487 bonds (distance) P-C4' energy: -28.710 flat angles C4'-P-C4' energy: -30.328 flat angles P-C4'-P energy: -21.056 tors. eta vs tors. theta energy: -47.974 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.268 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -540.329158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.329158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.221310 (E_RNA) where: Base-Base interactions energy: -389.673 where: short stacking energy: -149.821 Base-Backbone interact. energy: -0.218 local terms energy: -151.330603 where: bonds (distance) C4'-P energy: -23.103 bonds (distance) P-C4' energy: -31.273 flat angles C4'-P-C4' energy: -27.014 flat angles P-C4'-P energy: -20.404 tors. eta vs tors. theta energy: -49.537 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: 9, replica: 2 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -546.013716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.013716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.780893 (E_RNA) where: Base-Base interactions energy: -406.557 where: short stacking energy: -155.968 Base-Backbone interact. energy: -0.005 local terms energy: -142.986738 where: bonds (distance) C4'-P energy: -28.052 bonds (distance) P-C4' energy: -21.495 flat angles C4'-P-C4' energy: -30.288 flat angles P-C4'-P energy: -15.367 tors. eta vs tors. theta energy: -47.784 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.769 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -461.796344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.796344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.450583 (E_RNA) where: Base-Base interactions energy: -353.231 where: short stacking energy: -137.712 Base-Backbone interact. energy: -0.009 local terms energy: -133.453465 where: bonds (distance) C4'-P energy: -18.447 bonds (distance) P-C4' energy: -23.605 flat angles C4'-P-C4' energy: -22.746 flat angles P-C4'-P energy: -22.698 tors. eta vs tors. theta energy: -45.957 Dist. restrs. and SS energy: 24.654 (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: 1 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -592.394500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.394500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.515074 (E_RNA) where: Base-Base interactions energy: -428.941 where: short stacking energy: -164.148 Base-Backbone interact. energy: -0.045 local terms energy: -163.529116 where: bonds (distance) C4'-P energy: -26.103 bonds (distance) P-C4' energy: -27.532 flat angles C4'-P-C4' energy: -33.577 flat angles P-C4'-P energy: -25.130 tors. eta vs tors. theta energy: -51.187 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: 6 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -597.471880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.471880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.671633 (E_RNA) where: Base-Base interactions energy: -427.592 where: short stacking energy: -167.165 Base-Backbone interact. energy: -0.004 local terms energy: -170.075188 where: bonds (distance) C4'-P energy: -31.848 bonds (distance) P-C4' energy: -31.051 flat angles C4'-P-C4' energy: -33.668 flat angles P-C4'-P energy: -24.290 tors. eta vs tors. theta energy: -49.218 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: 8 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -584.950427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.950427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.603104 (E_RNA) where: Base-Base interactions energy: -425.223 where: short stacking energy: -163.880 Base-Backbone interact. energy: -0.043 local terms energy: -160.336912 where: bonds (distance) C4'-P energy: -25.448 bonds (distance) P-C4' energy: -29.664 flat angles C4'-P-C4' energy: -32.025 flat angles P-C4'-P energy: -21.564 tors. eta vs tors. theta energy: -51.637 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: 4, replica: 7 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -577.545599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.545599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.673946 (E_RNA) where: Base-Base interactions energy: -414.255 where: short stacking energy: -160.118 Base-Backbone interact. energy: -0.001 local terms energy: -163.417373 where: bonds (distance) C4'-P energy: -25.208 bonds (distance) P-C4' energy: -31.084 flat angles C4'-P-C4' energy: -31.646 flat angles P-C4'-P energy: -25.484 tors. eta vs tors. theta energy: -49.995 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: 446 Temperature: 1.100000 Total energy: -567.434388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.434388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.612592 (E_RNA) where: Base-Base interactions energy: -415.093 where: short stacking energy: -153.914 Base-Backbone interact. energy: -0.291 local terms energy: -152.228639 where: bonds (distance) C4'-P energy: -26.469 bonds (distance) P-C4' energy: -21.172 flat angles C4'-P-C4' energy: -30.669 flat angles P-C4'-P energy: -23.075 tors. eta vs tors. theta energy: -50.843 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -562.947904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.947904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.584644 (E_RNA) where: Base-Base interactions energy: -409.270 where: short stacking energy: -156.440 Base-Backbone interact. energy: -0.002 local terms energy: -154.312623 where: bonds (distance) C4'-P energy: -25.421 bonds (distance) P-C4' energy: -27.172 flat angles C4'-P-C4' energy: -27.856 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -50.505 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -567.158938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.158938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.442522 (E_RNA) where: Base-Base interactions energy: -423.197 where: short stacking energy: -162.560 Base-Backbone interact. energy: -0.002 local terms energy: -144.244349 where: bonds (distance) C4'-P energy: -27.717 bonds (distance) P-C4' energy: -15.281 flat angles C4'-P-C4' energy: -29.357 flat angles P-C4'-P energy: -22.366 tors. eta vs tors. theta energy: -49.523 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -548.874050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.874050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.240570 (E_RNA) where: Base-Base interactions energy: -405.834 where: short stacking energy: -158.126 Base-Backbone interact. energy: -0.032 local terms energy: -143.375278 where: bonds (distance) C4'-P energy: -21.287 bonds (distance) P-C4' energy: -21.911 flat angles C4'-P-C4' energy: -35.276 flat angles P-C4'-P energy: -16.947 tors. eta vs tors. theta energy: -47.955 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: 9, replica: 2 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -547.504329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.504329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.737075 (E_RNA) where: Base-Base interactions energy: -403.710 where: short stacking energy: -156.376 Base-Backbone interact. energy: -0.001 local terms energy: -145.910225 where: bonds (distance) C4'-P energy: -21.449 bonds (distance) P-C4' energy: -25.697 flat angles C4'-P-C4' energy: -28.583 flat angles P-C4'-P energy: -22.246 tors. eta vs tors. theta energy: -47.935 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.884 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -465.041012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.041012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.941209 (E_RNA) where: Base-Base interactions energy: -373.724 where: short stacking energy: -149.191 Base-Backbone interact. energy: -0.015 local terms energy: -115.682162 where: bonds (distance) C4'-P energy: -12.740 bonds (distance) P-C4' energy: -24.868 flat angles C4'-P-C4' energy: -24.676 flat angles P-C4'-P energy: -13.071 tors. eta vs tors. theta energy: -40.328 Dist. restrs. and SS energy: 23.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.480 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -593.086435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.086435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.266998 (E_RNA) where: Base-Base interactions energy: -432.726 where: short stacking energy: -162.973 Base-Backbone interact. energy: -0.001 local terms energy: -160.540443 where: bonds (distance) C4'-P energy: -32.502 bonds (distance) P-C4' energy: -29.800 flat angles C4'-P-C4' energy: -28.435 flat angles P-C4'-P energy: -19.994 tors. eta vs tors. theta energy: -49.809 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: 447 Temperature: 0.950000 Total energy: -591.605146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.605146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.761469 (E_RNA) where: Base-Base interactions energy: -428.726 where: short stacking energy: -165.700 Base-Backbone interact. energy: -0.633 local terms energy: -162.402542 where: bonds (distance) C4'-P energy: -27.696 bonds (distance) P-C4' energy: -24.076 flat angles C4'-P-C4' energy: -33.684 flat angles P-C4'-P energy: -25.279 tors. eta vs tors. theta energy: -51.667 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: 447 Temperature: 1.000000 Total energy: -586.724679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.724679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.220002 (E_RNA) where: Base-Base interactions energy: -426.302 where: short stacking energy: -164.273 Base-Backbone interact. energy: -0.002 local terms energy: -160.916537 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -24.009 flat angles C4'-P-C4' energy: -30.166 flat angles P-C4'-P energy: -27.081 tors. eta vs tors. theta energy: -50.512 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -582.599612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.599612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.778716 (E_RNA) where: Base-Base interactions energy: -420.349 where: short stacking energy: -160.226 Base-Backbone interact. energy: -0.000 local terms energy: -162.429608 where: bonds (distance) C4'-P energy: -28.734 bonds (distance) P-C4' energy: -24.192 flat angles C4'-P-C4' energy: -34.589 flat angles P-C4'-P energy: -23.344 tors. eta vs tors. theta energy: -51.571 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: 9 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -569.252136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.252136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.375037 (E_RNA) where: Base-Base interactions energy: -420.977 where: short stacking energy: -162.363 Base-Backbone interact. energy: -0.000 local terms energy: -148.398011 where: bonds (distance) C4'-P energy: -26.773 bonds (distance) P-C4' energy: -27.091 flat angles C4'-P-C4' energy: -27.414 flat angles P-C4'-P energy: -19.193 tors. eta vs tors. theta energy: -47.928 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -561.214128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.214128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.564374 (E_RNA) where: Base-Base interactions energy: -407.035 where: short stacking energy: -160.426 Base-Backbone interact. energy: -0.002 local terms energy: -154.527274 where: bonds (distance) C4'-P energy: -16.966 bonds (distance) P-C4' energy: -31.609 flat angles C4'-P-C4' energy: -31.863 flat angles P-C4'-P energy: -25.341 tors. eta vs tors. theta energy: -48.749 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -554.893231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.893231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.251933 (E_RNA) where: Base-Base interactions energy: -413.256 where: short stacking energy: -159.921 Base-Backbone interact. energy: -0.160 local terms energy: -141.835880 where: bonds (distance) C4'-P energy: -24.284 bonds (distance) P-C4' energy: -17.984 flat angles C4'-P-C4' energy: -29.342 flat angles P-C4'-P energy: -23.618 tors. eta vs tors. theta energy: -46.608 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -545.960813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.960813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.196399 (E_RNA) where: Base-Base interactions energy: -409.153 where: short stacking energy: -152.037 Base-Backbone interact. energy: -0.021 local terms energy: -137.161030 where: bonds (distance) C4'-P energy: -21.587 bonds (distance) P-C4' energy: -27.177 flat angles C4'-P-C4' energy: -26.594 flat angles P-C4'-P energy: -13.535 tors. eta vs tors. theta energy: -48.267 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.139 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -531.905256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.905256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.277292 (E_RNA) where: Base-Base interactions energy: -396.267 where: short stacking energy: -151.857 Base-Backbone interact. energy: -0.010 local terms energy: -135.999724 where: bonds (distance) C4'-P energy: -21.048 bonds (distance) P-C4' energy: -22.444 flat angles C4'-P-C4' energy: -24.536 flat angles P-C4'-P energy: -20.861 tors. eta vs tors. theta energy: -47.110 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: 10, replica: 3 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -455.151499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.151499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.894444 (E_RNA) where: Base-Base interactions energy: -359.882 where: short stacking energy: -139.211 Base-Backbone interact. energy: 0.529 local terms energy: -121.541679 where: bonds (distance) C4'-P energy: -17.756 bonds (distance) P-C4' energy: -18.821 flat angles C4'-P-C4' energy: -26.208 flat angles P-C4'-P energy: -18.352 tors. eta vs tors. theta energy: -40.405 Dist. restrs. and SS energy: 25.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -596.544195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.544195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.896273 (E_RNA) where: Base-Base interactions energy: -425.592 where: short stacking energy: -165.175 Base-Backbone interact. energy: -0.002 local terms energy: -173.407202 where: bonds (distance) C4'-P energy: -30.651 bonds (distance) P-C4' energy: -28.582 flat angles C4'-P-C4' energy: -33.131 flat angles P-C4'-P energy: -29.880 tors. eta vs tors. theta energy: -51.163 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.105 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -589.720983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.720983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.879606 (E_RNA) where: Base-Base interactions energy: -428.189 where: short stacking energy: -167.287 Base-Backbone interact. energy: -0.015 local terms energy: -161.675512 where: bonds (distance) C4'-P energy: -29.948 bonds (distance) P-C4' energy: -28.894 flat angles C4'-P-C4' energy: -31.861 flat angles P-C4'-P energy: -20.047 tors. eta vs tors. theta energy: -50.925 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: 6 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -599.638103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.638103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.806346 (E_RNA) where: Base-Base interactions energy: -437.151 where: short stacking energy: -168.614 Base-Backbone interact. energy: -0.238 local terms energy: -162.416440 where: bonds (distance) C4'-P energy: -23.577 bonds (distance) P-C4' energy: -27.193 flat angles C4'-P-C4' energy: -33.053 flat angles P-C4'-P energy: -26.470 tors. eta vs tors. theta energy: -52.122 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -573.739566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.739566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.086658 (E_RNA) where: Base-Base interactions energy: -425.810 where: short stacking energy: -161.282 Base-Backbone interact. energy: -0.002 local terms energy: -148.275126 where: bonds (distance) C4'-P energy: -18.617 bonds (distance) P-C4' energy: -30.144 flat angles C4'-P-C4' energy: -26.766 flat angles P-C4'-P energy: -21.908 tors. eta vs tors. theta energy: -50.840 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: 10 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -574.789121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.789121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.029633 (E_RNA) where: Base-Base interactions energy: -416.272 where: short stacking energy: -158.926 Base-Backbone interact. energy: -0.041 local terms energy: -158.716311 where: bonds (distance) C4'-P energy: -22.322 bonds (distance) P-C4' energy: -28.567 flat angles C4'-P-C4' energy: -30.802 flat angles P-C4'-P energy: -26.114 tors. eta vs tors. theta energy: -50.912 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: 9 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -564.414721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.414721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.925696 (E_RNA) where: Base-Base interactions energy: -411.696 where: short stacking energy: -158.901 Base-Backbone interact. energy: -0.001 local terms energy: -153.228971 where: bonds (distance) C4'-P energy: -20.603 bonds (distance) P-C4' energy: -27.179 flat angles C4'-P-C4' energy: -30.596 flat angles P-C4'-P energy: -22.518 tors. eta vs tors. theta energy: -52.333 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -562.141924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.141924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.031318 (E_RNA) where: Base-Base interactions energy: -402.598 where: short stacking energy: -158.457 Base-Backbone interact. energy: -0.001 local terms energy: -160.432428 where: bonds (distance) C4'-P energy: -36.285 bonds (distance) P-C4' energy: -21.585 flat angles C4'-P-C4' energy: -29.655 flat angles P-C4'-P energy: -21.215 tors. eta vs tors. theta energy: -51.693 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -543.115662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.115662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.498699 (E_RNA) where: Base-Base interactions energy: -400.877 where: short stacking energy: -153.076 Base-Backbone interact. energy: -0.001 local terms energy: -142.620939 where: bonds (distance) C4'-P energy: -18.650 bonds (distance) P-C4' energy: -25.636 flat angles C4'-P-C4' energy: -29.719 flat angles P-C4'-P energy: -20.472 tors. eta vs tors. theta energy: -48.143 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: 9, replica: 2 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -524.591682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.591682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.941357 (E_RNA) where: Base-Base interactions energy: -394.343 where: short stacking energy: -150.872 Base-Backbone interact. energy: -0.447 local terms energy: -130.749003 where: bonds (distance) C4'-P energy: -15.678 bonds (distance) P-C4' energy: -23.320 flat angles C4'-P-C4' energy: -26.550 flat angles P-C4'-P energy: -16.938 tors. eta vs tors. theta energy: -48.263 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.598 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -452.704610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.704610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.597858 (E_RNA) where: Base-Base interactions energy: -346.902 where: short stacking energy: -137.566 Base-Backbone interact. energy: -0.170 local terms energy: -130.526089 where: bonds (distance) C4'-P energy: -18.217 bonds (distance) P-C4' energy: -27.131 flat angles C4'-P-C4' energy: -27.490 flat angles P-C4'-P energy: -11.610 tors. eta vs tors. theta energy: -46.078 Dist. restrs. and SS energy: 24.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -597.460910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.460910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.615161 (E_RNA) where: Base-Base interactions energy: -427.935 where: short stacking energy: -165.779 Base-Backbone interact. energy: -0.002 local terms energy: -169.677305 where: bonds (distance) C4'-P energy: -28.383 bonds (distance) P-C4' energy: -34.653 flat angles C4'-P-C4' energy: -29.126 flat angles P-C4'-P energy: -25.785 tors. eta vs tors. theta energy: -51.731 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -597.889849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.889849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.086028 (E_RNA) where: Base-Base interactions energy: -432.502 where: short stacking energy: -168.197 Base-Backbone interact. energy: -0.000 local terms energy: -165.583543 where: bonds (distance) C4'-P energy: -25.589 bonds (distance) P-C4' energy: -27.587 flat angles C4'-P-C4' energy: -33.792 flat angles P-C4'-P energy: -27.648 tors. eta vs tors. theta energy: -50.967 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -599.102797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.102797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.466914 (E_RNA) where: Base-Base interactions energy: -430.978 where: short stacking energy: -164.043 Base-Backbone interact. energy: -0.012 local terms energy: -168.476965 where: bonds (distance) C4'-P energy: -27.600 bonds (distance) P-C4' energy: -34.394 flat angles C4'-P-C4' energy: -32.846 flat angles P-C4'-P energy: -24.930 tors. eta vs tors. theta energy: -48.706 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: 10 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -583.374356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.374356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.525877 (E_RNA) where: Base-Base interactions energy: -423.493 where: short stacking energy: -162.972 Base-Backbone interact. energy: -0.001 local terms energy: -160.032120 where: bonds (distance) C4'-P energy: -26.368 bonds (distance) P-C4' energy: -27.182 flat angles C4'-P-C4' energy: -30.687 flat angles P-C4'-P energy: -24.983 tors. eta vs tors. theta energy: -50.812 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: 5, replica: 7 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -562.161622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.161622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.393692 (E_RNA) where: Base-Base interactions energy: -416.630 where: short stacking energy: -160.353 Base-Backbone interact. energy: -0.009 local terms energy: -145.754725 where: bonds (distance) C4'-P energy: -20.838 bonds (distance) P-C4' energy: -22.020 flat angles C4'-P-C4' energy: -31.979 flat angles P-C4'-P energy: -20.335 tors. eta vs tors. theta energy: -50.583 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: 5 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -567.262660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.262660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.837206 (E_RNA) where: Base-Base interactions energy: -410.473 where: short stacking energy: -161.208 Base-Backbone interact. energy: -0.001 local terms energy: -157.362864 where: bonds (distance) C4'-P energy: -22.959 bonds (distance) P-C4' energy: -28.431 flat angles C4'-P-C4' energy: -34.489 flat angles P-C4'-P energy: -23.277 tors. eta vs tors. theta energy: -48.207 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: 7, replica: 9 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -549.707406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.707406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.038819 (E_RNA) where: Base-Base interactions energy: -410.062 where: short stacking energy: -158.545 Base-Backbone interact. energy: -0.001 local terms energy: -139.975217 where: bonds (distance) C4'-P energy: -22.340 bonds (distance) P-C4' energy: -22.540 flat angles C4'-P-C4' energy: -24.237 flat angles P-C4'-P energy: -24.097 tors. eta vs tors. theta energy: -46.761 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: 449 Temperature: 1.250000 Total energy: -553.722105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.722105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.989957 (E_RNA) where: Base-Base interactions energy: -411.149 where: short stacking energy: -155.400 Base-Backbone interact. energy: -0.002 local terms energy: -142.839587 where: bonds (distance) C4'-P energy: -17.397 bonds (distance) P-C4' energy: -25.375 flat angles C4'-P-C4' energy: -29.570 flat angles P-C4'-P energy: -24.240 tors. eta vs tors. theta energy: -46.257 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: 9, replica: 2 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -543.301276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.301276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.450376 (E_RNA) where: Base-Base interactions energy: -404.134 where: short stacking energy: -153.033 Base-Backbone interact. energy: -0.001 local terms energy: -139.316191 where: bonds (distance) C4'-P energy: -20.698 bonds (distance) P-C4' energy: -23.334 flat angles C4'-P-C4' energy: -29.549 flat angles P-C4'-P energy: -14.780 tors. eta vs tors. theta energy: -50.955 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -479.972674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.972674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.568323 (E_RNA) where: Base-Base interactions energy: -366.807 where: short stacking energy: -148.248 Base-Backbone interact. energy: -0.190 local terms energy: -140.352042 where: bonds (distance) C4'-P energy: -16.588 bonds (distance) P-C4' energy: -31.277 flat angles C4'-P-C4' energy: -28.616 flat angles P-C4'-P energy: -15.353 tors. eta vs tors. theta energy: -48.518 Dist. restrs. and SS energy: 25.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.780 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -596.414968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.414968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.770933 (E_RNA) where: Base-Base interactions energy: -432.538 where: short stacking energy: -166.156 Base-Backbone interact. energy: -0.004 local terms energy: -164.229385 where: bonds (distance) C4'-P energy: -25.858 bonds (distance) P-C4' energy: -29.639 flat angles C4'-P-C4' energy: -32.674 flat angles P-C4'-P energy: -24.119 tors. eta vs tors. theta energy: -51.939 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -592.524321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.524321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.592207 (E_RNA) where: Base-Base interactions energy: -431.664 where: short stacking energy: -168.141 Base-Backbone interact. energy: 1.753 local terms energy: -162.681306 where: bonds (distance) C4'-P energy: -24.760 bonds (distance) P-C4' energy: -29.246 flat angles C4'-P-C4' energy: -31.151 flat angles P-C4'-P energy: -26.295 tors. eta vs tors. theta energy: -51.230 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -584.775238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.775238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.035083 (E_RNA) where: Base-Base interactions energy: -438.804 where: short stacking energy: -170.213 Base-Backbone interact. energy: -0.000 local terms energy: -146.230511 where: bonds (distance) C4'-P energy: -19.474 bonds (distance) P-C4' energy: -23.800 flat angles C4'-P-C4' energy: -33.393 flat angles P-C4'-P energy: -20.305 tors. eta vs tors. theta energy: -49.258 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -581.411258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.411258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.797214 (E_RNA) where: Base-Base interactions energy: -423.877 where: short stacking energy: -163.395 Base-Backbone interact. energy: 0.074 local terms energy: -157.993672 where: bonds (distance) C4'-P energy: -27.539 bonds (distance) P-C4' energy: -26.119 flat angles C4'-P-C4' energy: -29.840 flat angles P-C4'-P energy: -24.361 tors. eta vs tors. theta energy: -50.135 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -554.961896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.961896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.700134 (E_RNA) where: Base-Base interactions energy: -408.118 where: short stacking energy: -159.060 Base-Backbone interact. energy: -0.010 local terms energy: -151.572056 where: bonds (distance) C4'-P energy: -20.823 bonds (distance) P-C4' energy: -28.695 flat angles C4'-P-C4' energy: -28.067 flat angles P-C4'-P energy: -26.258 tors. eta vs tors. theta energy: -47.729 Dist. restrs. and SS energy: 4.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -562.543006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.543006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.826568 (E_RNA) where: Base-Base interactions energy: -420.132 where: short stacking energy: -159.899 Base-Backbone interact. energy: -0.001 local terms energy: -142.693628 where: bonds (distance) C4'-P energy: -23.054 bonds (distance) P-C4' energy: -17.778 flat angles C4'-P-C4' energy: -34.070 flat angles P-C4'-P energy: -17.951 tors. eta vs tors. theta energy: -49.840 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -557.178981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.178981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.526316 (E_RNA) where: Base-Base interactions energy: -398.573 where: short stacking energy: -153.313 Base-Backbone interact. energy: -0.003 local terms energy: -158.950810 where: bonds (distance) C4'-P energy: -19.187 bonds (distance) P-C4' energy: -30.611 flat angles C4'-P-C4' energy: -31.714 flat angles P-C4'-P energy: -25.223 tors. eta vs tors. theta energy: -52.215 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: 4 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -529.527625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.527625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.395871 (E_RNA) where: Base-Base interactions energy: -392.870 where: short stacking energy: -151.109 Base-Backbone interact. energy: -0.018 local terms energy: -137.508144 where: bonds (distance) C4'-P energy: -18.956 bonds (distance) P-C4' energy: -21.538 flat angles C4'-P-C4' energy: -34.288 flat angles P-C4'-P energy: -17.608 tors. eta vs tors. theta energy: -45.117 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -475.129567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.129567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.179155 (E_RNA) where: Base-Base interactions energy: -364.432 where: short stacking energy: -137.354 Base-Backbone interact. energy: -0.120 local terms energy: -133.627259 where: bonds (distance) C4'-P energy: -21.536 bonds (distance) P-C4' energy: -25.159 flat angles C4'-P-C4' energy: -24.506 flat angles P-C4'-P energy: -22.015 tors. eta vs tors. theta energy: -40.412 Dist. restrs. and SS energy: 23.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -506.346885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.346885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.062620 (E_RNA) where: Base-Base interactions energy: -399.142 where: short stacking energy: -153.676 Base-Backbone interact. energy: -0.002 local terms energy: -107.918051 where: bonds (distance) C4'-P energy: -15.333 bonds (distance) P-C4' energy: -7.467 flat angles C4'-P-C4' energy: -28.010 flat angles P-C4'-P energy: -9.847 tors. eta vs tors. theta energy: -47.261 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -595.745521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.745521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.861086 (E_RNA) where: Base-Base interactions energy: -433.440 where: short stacking energy: -166.411 Base-Backbone interact. energy: -0.041 local terms energy: -162.379565 where: bonds (distance) C4'-P energy: -25.173 bonds (distance) P-C4' energy: -30.040 flat angles C4'-P-C4' energy: -31.971 flat angles P-C4'-P energy: -24.627 tors. eta vs tors. theta energy: -50.568 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: 451 Temperature: 0.950000 Total energy: -593.307204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.307204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.656349 (E_RNA) where: Base-Base interactions energy: -432.620 where: short stacking energy: -170.506 Base-Backbone interact. energy: -0.240 local terms energy: -160.797307 where: bonds (distance) C4'-P energy: -22.327 bonds (distance) P-C4' energy: -29.676 flat angles C4'-P-C4' energy: -32.748 flat angles P-C4'-P energy: -25.979 tors. eta vs tors. theta energy: -50.067 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -573.561221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.561221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.679246 (E_RNA) where: Base-Base interactions energy: -412.063 where: short stacking energy: -157.098 Base-Backbone interact. energy: -0.004 local terms energy: -161.612890 where: bonds (distance) C4'-P energy: -29.159 bonds (distance) P-C4' energy: -21.051 flat angles C4'-P-C4' energy: -33.979 flat angles P-C4'-P energy: -25.335 tors. eta vs tors. theta energy: -52.089 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -576.518783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.518783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.670468 (E_RNA) where: Base-Base interactions energy: -417.355 where: short stacking energy: -159.073 Base-Backbone interact. energy: -0.016 local terms energy: -159.299620 where: bonds (distance) C4'-P energy: -28.468 bonds (distance) P-C4' energy: -26.653 flat angles C4'-P-C4' energy: -31.097 flat angles P-C4'-P energy: -22.122 tors. eta vs tors. theta energy: -50.960 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -577.878552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.878552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.115986 (E_RNA) where: Base-Base interactions energy: -421.895 where: short stacking energy: -165.895 Base-Backbone interact. energy: -0.399 local terms energy: -155.821297 where: bonds (distance) C4'-P energy: -22.090 bonds (distance) P-C4' energy: -28.466 flat angles C4'-P-C4' energy: -28.239 flat angles P-C4'-P energy: -26.976 tors. eta vs tors. theta energy: -50.051 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: 7 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -560.216760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.216760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.089781 (E_RNA) where: Base-Base interactions energy: -411.594 where: short stacking energy: -157.589 Base-Backbone interact. energy: -0.045 local terms energy: -149.450797 where: bonds (distance) C4'-P energy: -24.374 bonds (distance) P-C4' energy: -22.233 flat angles C4'-P-C4' energy: -31.680 flat angles P-C4'-P energy: -21.682 tors. eta vs tors. theta energy: -49.481 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -560.122467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.122467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.363015 (E_RNA) where: Base-Base interactions energy: -410.065 where: short stacking energy: -157.658 Base-Backbone interact. energy: -0.003 local terms energy: -150.295158 where: bonds (distance) C4'-P energy: -24.007 bonds (distance) P-C4' energy: -27.740 flat angles C4'-P-C4' energy: -25.597 flat angles P-C4'-P energy: -23.053 tors. eta vs tors. theta energy: -49.898 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: 451 Temperature: 1.250000 Total energy: -553.804831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.804831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.106845 (E_RNA) where: Base-Base interactions energy: -396.528 where: short stacking energy: -152.958 Base-Backbone interact. energy: -0.001 local terms energy: -157.577294 where: bonds (distance) C4'-P energy: -23.971 bonds (distance) P-C4' energy: -34.688 flat angles C4'-P-C4' energy: -30.388 flat angles P-C4'-P energy: -21.819 tors. eta vs tors. theta energy: -46.711 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: 451 Temperature: 1.300000 Total energy: -486.342841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.342841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.185121 (E_RNA) where: Base-Base interactions energy: -380.256 where: short stacking energy: -152.302 Base-Backbone interact. energy: -0.007 local terms energy: -131.854118 where: bonds (distance) C4'-P energy: -20.178 bonds (distance) P-C4' energy: -22.786 flat angles C4'-P-C4' energy: -26.774 flat angles P-C4'-P energy: -14.044 tors. eta vs tors. theta energy: -48.073 Dist. restrs. and SS energy: 24.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.932 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -515.307573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.307573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.286494 (E_RNA) where: Base-Base interactions energy: -386.172 where: short stacking energy: -142.255 Base-Backbone interact. energy: -0.001 local terms energy: -130.113711 where: bonds (distance) C4'-P energy: -19.308 bonds (distance) P-C4' energy: -23.332 flat angles C4'-P-C4' energy: -26.504 flat angles P-C4'-P energy: -15.399 tors. eta vs tors. theta energy: -45.570 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -595.027013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.027013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.147321 (E_RNA) where: Base-Base interactions energy: -429.416 where: short stacking energy: -163.253 Base-Backbone interact. energy: -0.293 local terms energy: -165.615589 where: bonds (distance) C4'-P energy: -27.982 bonds (distance) P-C4' energy: -31.068 flat angles C4'-P-C4' energy: -33.551 flat angles P-C4'-P energy: -22.309 tors. eta vs tors. theta energy: -50.705 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -577.485178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.485178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.624106 (E_RNA) where: Base-Base interactions energy: -417.215 where: short stacking energy: -161.046 Base-Backbone interact. energy: -0.006 local terms energy: -160.403836 where: bonds (distance) C4'-P energy: -25.501 bonds (distance) P-C4' energy: -28.963 flat angles C4'-P-C4' energy: -32.143 flat angles P-C4'-P energy: -24.736 tors. eta vs tors. theta energy: -49.061 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: 8 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -587.181570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.181570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.249144 (E_RNA) where: Base-Base interactions energy: -427.888 where: short stacking energy: -160.024 Base-Backbone interact. energy: -0.004 local terms energy: -159.361084 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -31.002 flat angles C4'-P-C4' energy: -33.274 flat angles P-C4'-P energy: -20.210 tors. eta vs tors. theta energy: -51.084 Dist. restrs. and SS energy: 0.068 (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: 1 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -576.229207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.229207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.653569 (E_RNA) where: Base-Base interactions energy: -419.454 where: short stacking energy: -159.113 Base-Backbone interact. energy: -0.171 local terms energy: -157.028166 where: bonds (distance) C4'-P energy: -23.703 bonds (distance) P-C4' energy: -29.778 flat angles C4'-P-C4' energy: -30.920 flat angles P-C4'-P energy: -24.725 tors. eta vs tors. theta energy: -47.902 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: 5 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -572.687354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.687354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.904444 (E_RNA) where: Base-Base interactions energy: -413.278 where: short stacking energy: -155.835 Base-Backbone interact. energy: -0.575 local terms energy: -159.051197 where: bonds (distance) C4'-P energy: -31.260 bonds (distance) P-C4' energy: -27.199 flat angles C4'-P-C4' energy: -29.638 flat angles P-C4'-P energy: -22.579 tors. eta vs tors. theta energy: -48.375 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -557.125453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.125453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.220260 (E_RNA) where: Base-Base interactions energy: -412.113 where: short stacking energy: -156.680 Base-Backbone interact. energy: -0.005 local terms energy: -145.102821 where: bonds (distance) C4'-P energy: -20.857 bonds (distance) P-C4' energy: -25.927 flat angles C4'-P-C4' energy: -27.362 flat angles P-C4'-P energy: -20.751 tors. eta vs tors. theta energy: -50.206 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: 4 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -561.731804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.731804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.957987 (E_RNA) where: Base-Base interactions energy: -408.939 where: short stacking energy: -158.904 Base-Backbone interact. energy: -0.001 local terms energy: -153.018482 where: bonds (distance) C4'-P energy: -28.644 bonds (distance) P-C4' energy: -24.854 flat angles C4'-P-C4' energy: -27.277 flat angles P-C4'-P energy: -22.828 tors. eta vs tors. theta energy: -49.415 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -562.713519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.713519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.521522 (E_RNA) where: Base-Base interactions energy: -411.046 where: short stacking energy: -162.183 Base-Backbone interact. energy: -0.005 local terms energy: -152.470690 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -25.828 flat angles C4'-P-C4' energy: -28.934 flat angles P-C4'-P energy: -20.887 tors. eta vs tors. theta energy: -51.439 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -533.592841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.592841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.052367 (E_RNA) where: Base-Base interactions energy: -397.178 where: short stacking energy: -151.284 Base-Backbone interact. energy: -0.005 local terms energy: -136.870269 where: bonds (distance) C4'-P energy: -20.778 bonds (distance) P-C4' energy: -28.141 flat angles C4'-P-C4' energy: -28.455 flat angles P-C4'-P energy: -11.516 tors. eta vs tors. theta energy: -47.981 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -474.953223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.953223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.396164 (E_RNA) where: Base-Base interactions energy: -367.492 where: short stacking energy: -144.377 Base-Backbone interact. energy: -0.006 local terms energy: -134.686494 where: bonds (distance) C4'-P energy: -14.816 bonds (distance) P-C4' energy: -22.265 flat angles C4'-P-C4' energy: -30.011 flat angles P-C4'-P energy: -21.463 tors. eta vs tors. theta energy: -46.131 Dist. restrs. and SS energy: 26.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.788 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -586.800540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.800540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.973320 (E_RNA) where: Base-Base interactions energy: -426.926 where: short stacking energy: -161.835 Base-Backbone interact. energy: -0.042 local terms energy: -160.005477 where: bonds (distance) C4'-P energy: -29.906 bonds (distance) P-C4' energy: -28.606 flat angles C4'-P-C4' energy: -31.090 flat angles P-C4'-P energy: -19.672 tors. eta vs tors. theta energy: -50.731 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: 8 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -584.519124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.519124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.590098 (E_RNA) where: Base-Base interactions energy: -417.112 where: short stacking energy: -156.102 Base-Backbone interact. energy: -0.020 local terms energy: -167.458066 where: bonds (distance) C4'-P energy: -31.149 bonds (distance) P-C4' energy: -30.335 flat angles C4'-P-C4' energy: -33.769 flat angles P-C4'-P energy: -23.739 tors. eta vs tors. theta energy: -48.466 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -586.613149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.613149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.735902 (E_RNA) where: Base-Base interactions energy: -428.328 where: short stacking energy: -165.642 Base-Backbone interact. energy: -0.001 local terms energy: -158.407531 where: bonds (distance) C4'-P energy: -25.274 bonds (distance) P-C4' energy: -23.469 flat angles C4'-P-C4' energy: -34.347 flat angles P-C4'-P energy: -27.115 tors. eta vs tors. theta energy: -48.202 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: 5 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -580.199819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.199819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.402624 (E_RNA) where: Base-Base interactions energy: -424.902 where: short stacking energy: -162.604 Base-Backbone interact. energy: -0.001 local terms energy: -155.499717 where: bonds (distance) C4'-P energy: -29.555 bonds (distance) P-C4' energy: -22.816 flat angles C4'-P-C4' energy: -31.018 flat angles P-C4'-P energy: -22.392 tors. eta vs tors. theta energy: -49.720 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -563.691765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.691765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.821530 (E_RNA) where: Base-Base interactions energy: -413.781 where: short stacking energy: -156.919 Base-Backbone interact. energy: -0.063 local terms energy: -149.977470 where: bonds (distance) C4'-P energy: -29.431 bonds (distance) P-C4' energy: -28.247 flat angles C4'-P-C4' energy: -24.554 flat angles P-C4'-P energy: -19.805 tors. eta vs tors. theta energy: -47.941 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -563.402317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.402317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.674583 (E_RNA) where: Base-Base interactions energy: -413.018 where: short stacking energy: -156.759 Base-Backbone interact. energy: -0.001 local terms energy: -150.655339 where: bonds (distance) C4'-P energy: -26.939 bonds (distance) P-C4' energy: -20.242 flat angles C4'-P-C4' energy: -29.294 flat angles P-C4'-P energy: -24.527 tors. eta vs tors. theta energy: -49.654 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: 453 Temperature: 1.200000 Total energy: -551.832410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.832410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.879865 (E_RNA) where: Base-Base interactions energy: -416.939 where: short stacking energy: -159.085 Base-Backbone interact. energy: -0.005 local terms energy: -134.935171 where: bonds (distance) C4'-P energy: -17.909 bonds (distance) P-C4' energy: -22.050 flat angles C4'-P-C4' energy: -27.126 flat angles P-C4'-P energy: -19.374 tors. eta vs tors. theta energy: -48.477 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -557.487923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.487923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.880588 (E_RNA) where: Base-Base interactions energy: -409.934 where: short stacking energy: -155.755 Base-Backbone interact. energy: -0.001 local terms energy: -147.944998 where: bonds (distance) C4'-P energy: -11.713 bonds (distance) P-C4' energy: -28.576 flat angles C4'-P-C4' energy: -31.152 flat angles P-C4'-P energy: -26.522 tors. eta vs tors. theta energy: -49.982 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -539.869617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.869617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.525375 (E_RNA) where: Base-Base interactions energy: -395.215 where: short stacking energy: -159.622 Base-Backbone interact. energy: -0.001 local terms energy: -146.310303 where: bonds (distance) C4'-P energy: -23.712 bonds (distance) P-C4' energy: -18.497 flat angles C4'-P-C4' energy: -29.760 flat angles P-C4'-P energy: -25.833 tors. eta vs tors. theta energy: -48.509 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: 453 Temperature: 1.350000 Total energy: -476.084950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.084950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.377335 (E_RNA) where: Base-Base interactions energy: -371.519 where: short stacking energy: -143.541 Base-Backbone interact. energy: -0.074 local terms energy: -129.554436 where: bonds (distance) C4'-P energy: -13.868 bonds (distance) P-C4' energy: -22.457 flat angles C4'-P-C4' energy: -29.205 flat angles P-C4'-P energy: -20.030 tors. eta vs tors. theta energy: -43.995 Dist. restrs. and SS energy: 23.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.770 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -598.236793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.236793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.591375 (E_RNA) where: Base-Base interactions energy: -432.565 where: short stacking energy: -168.076 Base-Backbone interact. energy: -0.004 local terms energy: -166.226015 where: bonds (distance) C4'-P energy: -31.075 bonds (distance) P-C4' energy: -29.568 flat angles C4'-P-C4' energy: -32.146 flat angles P-C4'-P energy: -22.026 tors. eta vs tors. theta energy: -51.411 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -590.200229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.200229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.270764 (E_RNA) where: Base-Base interactions energy: -432.082 where: short stacking energy: -167.638 Base-Backbone interact. energy: -0.003 local terms energy: -158.185905 where: bonds (distance) C4'-P energy: -28.069 bonds (distance) P-C4' energy: -26.706 flat angles C4'-P-C4' energy: -31.071 flat angles P-C4'-P energy: -22.883 tors. eta vs tors. theta energy: -49.456 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -590.059275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.059275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.514027 (E_RNA) where: Base-Base interactions energy: -429.250 where: short stacking energy: -169.425 Base-Backbone interact. energy: -0.122 local terms energy: -161.141435 where: bonds (distance) C4'-P energy: -26.210 bonds (distance) P-C4' energy: -26.322 flat angles C4'-P-C4' energy: -31.917 flat angles P-C4'-P energy: -24.952 tors. eta vs tors. theta energy: -51.740 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: 454 Temperature: 1.050000 Total energy: -572.320191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.320191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.378175 (E_RNA) where: Base-Base interactions energy: -423.684 where: short stacking energy: -162.680 Base-Backbone interact. energy: -0.042 local terms energy: -148.652907 where: bonds (distance) C4'-P energy: -20.020 bonds (distance) P-C4' energy: -26.807 flat angles C4'-P-C4' energy: -28.523 flat angles P-C4'-P energy: -24.114 tors. eta vs tors. theta energy: -49.189 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: 5, replica: 4 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -564.770679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.770679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.101425 (E_RNA) where: Base-Base interactions energy: -413.422 where: short stacking energy: -160.102 Base-Backbone interact. energy: -0.001 local terms energy: -151.678145 where: bonds (distance) C4'-P energy: -24.720 bonds (distance) P-C4' energy: -24.184 flat angles C4'-P-C4' energy: -29.370 flat angles P-C4'-P energy: -22.766 tors. eta vs tors. theta energy: -50.638 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -553.529928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.529928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.059852 (E_RNA) where: Base-Base interactions energy: -398.731 where: short stacking energy: -156.395 Base-Backbone interact. energy: -0.073 local terms energy: -155.255635 where: bonds (distance) C4'-P energy: -22.653 bonds (distance) P-C4' energy: -33.068 flat angles C4'-P-C4' energy: -27.302 flat angles P-C4'-P energy: -21.214 tors. eta vs tors. theta energy: -51.018 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -557.706865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.706865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.771415 (E_RNA) where: Base-Base interactions energy: -416.906 where: short stacking energy: -156.376 Base-Backbone interact. energy: -0.039 local terms energy: -140.825863 where: bonds (distance) C4'-P energy: -20.030 bonds (distance) P-C4' energy: -25.091 flat angles C4'-P-C4' energy: -28.919 flat angles P-C4'-P energy: -17.463 tors. eta vs tors. theta energy: -49.324 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -545.930215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.930215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.808838 (E_RNA) where: Base-Base interactions energy: -399.949 where: short stacking energy: -161.204 Base-Backbone interact. energy: -0.001 local terms energy: -146.859372 where: bonds (distance) C4'-P energy: -27.941 bonds (distance) P-C4' energy: -22.816 flat angles C4'-P-C4' energy: -26.903 flat angles P-C4'-P energy: -20.313 tors. eta vs tors. theta energy: -48.887 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: 9, replica: 2 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -544.782751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.782751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.181661 (E_RNA) where: Base-Base interactions energy: -397.580 where: short stacking energy: -152.998 Base-Backbone interact. energy: -0.008 local terms energy: -147.594250 where: bonds (distance) C4'-P energy: -27.259 bonds (distance) P-C4' energy: -22.002 flat angles C4'-P-C4' energy: -27.361 flat angles P-C4'-P energy: -21.824 tors. eta vs tors. theta energy: -49.149 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -496.346059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.346059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.442757 (E_RNA) where: Base-Base interactions energy: -390.366 where: short stacking energy: -147.556 Base-Backbone interact. energy: -0.036 local terms energy: -128.041150 where: bonds (distance) C4'-P energy: -11.956 bonds (distance) P-C4' energy: -18.636 flat angles C4'-P-C4' energy: -30.925 flat angles P-C4'-P energy: -22.650 tors. eta vs tors. theta energy: -43.874 Dist. restrs. and SS energy: 22.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -600.667573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.667573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.942893 (E_RNA) where: Base-Base interactions energy: -429.498 where: short stacking energy: -163.302 Base-Backbone interact. energy: -0.004 local terms energy: -171.440835 where: bonds (distance) C4'-P energy: -27.907 bonds (distance) P-C4' energy: -35.963 flat angles C4'-P-C4' energy: -32.175 flat angles P-C4'-P energy: -25.013 tors. eta vs tors. theta energy: -50.384 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: 5 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -590.097932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.097932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.591007 (E_RNA) where: Base-Base interactions energy: -425.028 where: short stacking energy: -163.864 Base-Backbone interact. energy: -0.001 local terms energy: -165.561977 where: bonds (distance) C4'-P energy: -28.769 bonds (distance) P-C4' energy: -23.993 flat angles C4'-P-C4' energy: -33.215 flat angles P-C4'-P energy: -27.855 tors. eta vs tors. theta energy: -51.731 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -578.719642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.719642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.766867 (E_RNA) where: Base-Base interactions energy: -421.506 where: short stacking energy: -165.946 Base-Backbone interact. energy: -0.002 local terms energy: -157.259367 where: bonds (distance) C4'-P energy: -30.150 bonds (distance) P-C4' energy: -25.155 flat angles C4'-P-C4' energy: -30.113 flat angles P-C4'-P energy: -22.285 tors. eta vs tors. theta energy: -49.556 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -565.481081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.481081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.979731 (E_RNA) where: Base-Base interactions energy: -420.593 where: short stacking energy: -159.787 Base-Backbone interact. energy: -0.338 local terms energy: -145.048558 where: bonds (distance) C4'-P energy: -21.768 bonds (distance) P-C4' energy: -21.763 flat angles C4'-P-C4' energy: -28.028 flat angles P-C4'-P energy: -23.678 tors. eta vs tors. theta energy: -49.812 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -570.937337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.937337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.120046 (E_RNA) where: Base-Base interactions energy: -418.675 where: short stacking energy: -157.576 Base-Backbone interact. energy: -0.167 local terms energy: -153.456679 where: bonds (distance) C4'-P energy: -24.927 bonds (distance) P-C4' energy: -26.337 flat angles C4'-P-C4' energy: -29.842 flat angles P-C4'-P energy: -20.399 tors. eta vs tors. theta energy: -51.951 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.178 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -565.090987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.090987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.331135 (E_RNA) where: Base-Base interactions energy: -420.567 where: short stacking energy: -158.328 Base-Backbone interact. energy: -0.002 local terms energy: -144.762467 where: bonds (distance) C4'-P energy: -27.536 bonds (distance) P-C4' energy: -20.987 flat angles C4'-P-C4' energy: -29.747 flat angles P-C4'-P energy: -17.513 tors. eta vs tors. theta energy: -48.979 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: 1 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -532.633584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.633584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.745651 (E_RNA) where: Base-Base interactions energy: -391.433 where: short stacking energy: -149.362 Base-Backbone interact. energy: -0.068 local terms energy: -142.244209 where: bonds (distance) C4'-P energy: -20.973 bonds (distance) P-C4' energy: -22.055 flat angles C4'-P-C4' energy: -29.644 flat angles P-C4'-P energy: -22.038 tors. eta vs tors. theta energy: -47.534 Dist. restrs. and SS energy: 1.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -551.996380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.996380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.947747 (E_RNA) where: Base-Base interactions energy: -407.826 where: short stacking energy: -159.636 Base-Backbone interact. energy: -0.001 local terms energy: -145.121174 where: bonds (distance) C4'-P energy: -20.174 bonds (distance) P-C4' energy: -23.243 flat angles C4'-P-C4' energy: -29.404 flat angles P-C4'-P energy: -22.866 tors. eta vs tors. theta energy: -49.434 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -546.487744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.487744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.792941 (E_RNA) where: Base-Base interactions energy: -395.369 where: short stacking energy: -153.849 Base-Backbone interact. energy: -0.002 local terms energy: -151.421502 where: bonds (distance) C4'-P energy: -29.539 bonds (distance) P-C4' energy: -20.828 flat angles C4'-P-C4' energy: -30.550 flat angles P-C4'-P energy: -20.342 tors. eta vs tors. theta energy: -50.163 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: 3 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -466.842455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.842455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.688342 (E_RNA) where: Base-Base interactions energy: -359.983 where: short stacking energy: -143.965 Base-Backbone interact. energy: -0.265 local terms energy: -133.439997 where: bonds (distance) C4'-P energy: -24.012 bonds (distance) P-C4' energy: -14.732 flat angles C4'-P-C4' energy: -29.412 flat angles P-C4'-P energy: -17.528 tors. eta vs tors. theta energy: -47.755 Dist. restrs. and SS energy: 26.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -601.539732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.539732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.584733 (E_RNA) where: Base-Base interactions energy: -437.413 where: short stacking energy: -165.065 Base-Backbone interact. energy: -0.000 local terms energy: -164.171122 where: bonds (distance) C4'-P energy: -23.794 bonds (distance) P-C4' energy: -33.863 flat angles C4'-P-C4' energy: -32.661 flat angles P-C4'-P energy: -21.825 tors. eta vs tors. theta energy: -52.028 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -587.840525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.840525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.292825 (E_RNA) where: Base-Base interactions energy: -424.687 where: short stacking energy: -162.481 Base-Backbone interact. energy: -0.002 local terms energy: -163.604377 where: bonds (distance) C4'-P energy: -27.899 bonds (distance) P-C4' energy: -28.048 flat angles C4'-P-C4' energy: -34.000 flat angles P-C4'-P energy: -21.949 tors. eta vs tors. theta energy: -51.708 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: 3, replica: 4 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -573.289345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.289345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.629911 (E_RNA) where: Base-Base interactions energy: -419.711 where: short stacking energy: -162.276 Base-Backbone interact. energy: -0.042 local terms energy: -153.877307 where: bonds (distance) C4'-P energy: -22.156 bonds (distance) P-C4' energy: -33.044 flat angles C4'-P-C4' energy: -30.520 flat angles P-C4'-P energy: -18.955 tors. eta vs tors. theta energy: -49.202 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -575.820874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.820874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.545559 (E_RNA) where: Base-Base interactions energy: -416.740 where: short stacking energy: -160.862 Base-Backbone interact. energy: -0.001 local terms energy: -159.804730 where: bonds (distance) C4'-P energy: -27.158 bonds (distance) P-C4' energy: -27.403 flat angles C4'-P-C4' energy: -30.525 flat angles P-C4'-P energy: -25.362 tors. eta vs tors. theta energy: -49.356 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -568.726665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.726665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.878364 (E_RNA) where: Base-Base interactions energy: -420.627 where: short stacking energy: -161.746 Base-Backbone interact. energy: -0.173 local terms energy: -149.256605 where: bonds (distance) C4'-P energy: -25.485 bonds (distance) P-C4' energy: -25.642 flat angles C4'-P-C4' energy: -27.826 flat angles P-C4'-P energy: -19.118 tors. eta vs tors. theta energy: -51.185 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.178 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -554.456118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.456118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.506687 (E_RNA) where: Base-Base interactions energy: -420.098 where: short stacking energy: -158.682 Base-Backbone interact. energy: -0.002 local terms energy: -134.406307 where: bonds (distance) C4'-P energy: -21.694 bonds (distance) P-C4' energy: -16.269 flat angles C4'-P-C4' energy: -30.564 flat angles P-C4'-P energy: -20.220 tors. eta vs tors. theta energy: -45.660 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: 2 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -546.846188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.846188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.238919 (E_RNA) where: Base-Base interactions energy: -409.395 where: short stacking energy: -152.810 Base-Backbone interact. energy: 0.842 local terms energy: -138.685830 where: bonds (distance) C4'-P energy: -18.670 bonds (distance) P-C4' energy: -25.123 flat angles C4'-P-C4' energy: -28.678 flat angles P-C4'-P energy: -17.581 tors. eta vs tors. theta energy: -48.634 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: 456 Temperature: 1.250000 Total energy: -538.121449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.121449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.375266 (E_RNA) where: Base-Base interactions energy: -399.351 where: short stacking energy: -151.106 Base-Backbone interact. energy: -0.004 local terms energy: -139.020560 where: bonds (distance) C4'-P energy: -22.546 bonds (distance) P-C4' energy: -22.332 flat angles C4'-P-C4' energy: -29.601 flat angles P-C4'-P energy: -20.164 tors. eta vs tors. theta energy: -44.378 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: 9 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -541.819871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.819871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.143960 (E_RNA) where: Base-Base interactions energy: -399.308 where: short stacking energy: -150.645 Base-Backbone interact. energy: -0.006 local terms energy: -142.830201 where: bonds (distance) C4'-P energy: -16.220 bonds (distance) P-C4' energy: -26.420 flat angles C4'-P-C4' energy: -28.782 flat angles P-C4'-P energy: -24.744 tors. eta vs tors. theta energy: -46.664 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -445.731195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.731195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.105450 (E_RNA) where: Base-Base interactions energy: -354.105 where: short stacking energy: -126.911 Base-Backbone interact. energy: 0.340 local terms energy: -120.340389 where: bonds (distance) C4'-P energy: -14.981 bonds (distance) P-C4' energy: -21.192 flat angles C4'-P-C4' energy: -24.708 flat angles P-C4'-P energy: -18.286 tors. eta vs tors. theta energy: -41.173 Dist. restrs. and SS energy: 28.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -600.053603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.053603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.204949 (E_RNA) where: Base-Base interactions energy: -430.032 where: short stacking energy: -166.029 Base-Backbone interact. energy: -0.239 local terms energy: -170.231905 where: bonds (distance) C4'-P energy: -25.963 bonds (distance) P-C4' energy: -32.363 flat angles C4'-P-C4' energy: -33.831 flat angles P-C4'-P energy: -26.452 tors. eta vs tors. theta energy: -51.623 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.299 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -589.631991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.631991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.828857 (E_RNA) where: Base-Base interactions energy: -425.687 where: short stacking energy: -162.773 Base-Backbone interact. energy: -0.001 local terms energy: -164.140698 where: bonds (distance) C4'-P energy: -30.736 bonds (distance) P-C4' energy: -27.157 flat angles C4'-P-C4' energy: -30.186 flat angles P-C4'-P energy: -26.828 tors. eta vs tors. theta energy: -49.235 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -583.107349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.107349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.328098 (E_RNA) where: Base-Base interactions energy: -428.817 where: short stacking energy: -164.423 Base-Backbone interact. energy: -0.239 local terms energy: -154.272261 where: bonds (distance) C4'-P energy: -25.663 bonds (distance) P-C4' energy: -25.227 flat angles C4'-P-C4' energy: -31.390 flat angles P-C4'-P energy: -22.181 tors. eta vs tors. theta energy: -49.810 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -576.343951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.343951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.473218 (E_RNA) where: Base-Base interactions energy: -418.446 where: short stacking energy: -161.858 Base-Backbone interact. energy: -0.046 local terms energy: -158.499353 where: bonds (distance) C4'-P energy: -25.476 bonds (distance) P-C4' energy: -25.563 flat angles C4'-P-C4' energy: -33.316 flat angles P-C4'-P energy: -22.711 tors. eta vs tors. theta energy: -51.433 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.518 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -568.316437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.316437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.602182 (E_RNA) where: Base-Base interactions energy: -414.489 where: short stacking energy: -159.842 Base-Backbone interact. energy: -0.002 local terms energy: -154.111350 where: bonds (distance) C4'-P energy: -18.852 bonds (distance) P-C4' energy: -27.076 flat angles C4'-P-C4' energy: -34.121 flat angles P-C4'-P energy: -22.524 tors. eta vs tors. theta energy: -51.538 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -562.491930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.491930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.865486 (E_RNA) where: Base-Base interactions energy: -414.710 where: short stacking energy: -155.393 Base-Backbone interact. energy: -0.175 local terms energy: -147.980368 where: bonds (distance) C4'-P energy: -22.840 bonds (distance) P-C4' energy: -26.186 flat angles C4'-P-C4' energy: -25.806 flat angles P-C4'-P energy: -22.904 tors. eta vs tors. theta energy: -50.243 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -558.551503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.551503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.814140 (E_RNA) where: Base-Base interactions energy: -411.027 where: short stacking energy: -156.140 Base-Backbone interact. energy: -0.003 local terms energy: -147.784780 where: bonds (distance) C4'-P energy: -17.480 bonds (distance) P-C4' energy: -31.069 flat angles C4'-P-C4' energy: -28.266 flat angles P-C4'-P energy: -22.440 tors. eta vs tors. theta energy: -48.530 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -539.674942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.674942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.054976 (E_RNA) where: Base-Base interactions energy: -403.200 where: short stacking energy: -150.091 Base-Backbone interact. energy: -0.000 local terms energy: -136.854771 where: bonds (distance) C4'-P energy: -28.494 bonds (distance) P-C4' energy: -18.045 flat angles C4'-P-C4' energy: -29.883 flat angles P-C4'-P energy: -16.303 tors. eta vs tors. theta energy: -44.130 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: 1 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -547.858698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.858698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.390286 (E_RNA) where: Base-Base interactions energy: -402.127 where: short stacking energy: -157.440 Base-Backbone interact. energy: -0.001 local terms energy: -146.261715 where: bonds (distance) C4'-P energy: -28.333 bonds (distance) P-C4' energy: -21.363 flat angles C4'-P-C4' energy: -25.685 flat angles P-C4'-P energy: -23.680 tors. eta vs tors. theta energy: -47.200 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: 3 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -464.978342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.978342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.132620 (E_RNA) where: Base-Base interactions energy: -350.876 where: short stacking energy: -135.591 Base-Backbone interact. energy: -0.073 local terms energy: -141.183164 where: bonds (distance) C4'-P energy: -18.964 bonds (distance) P-C4' energy: -27.436 flat angles C4'-P-C4' energy: -26.959 flat angles P-C4'-P energy: -23.715 tors. eta vs tors. theta energy: -44.110 Dist. restrs. and SS energy: 27.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -594.536360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.536360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.587050 (E_RNA) where: Base-Base interactions energy: -431.925 where: short stacking energy: -164.546 Base-Backbone interact. energy: -0.005 local terms energy: -162.657751 where: bonds (distance) C4'-P energy: -27.749 bonds (distance) P-C4' energy: -31.051 flat angles C4'-P-C4' energy: -29.097 flat angles P-C4'-P energy: -24.661 tors. eta vs tors. theta energy: -50.100 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -586.857168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.857168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.857168 (E_RNA) where: Base-Base interactions energy: -429.241 where: short stacking energy: -158.807 Base-Backbone interact. energy: -0.001 local terms energy: -157.793727 where: bonds (distance) C4'-P energy: -26.765 bonds (distance) P-C4' energy: -31.787 flat angles C4'-P-C4' energy: -29.056 flat angles P-C4'-P energy: -22.549 tors. eta vs tors. theta energy: -47.637 Dist. restrs. and SS energy: -0.000 (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: 6 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -577.907008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.907008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.211221 (E_RNA) where: Base-Base interactions energy: -422.486 where: short stacking energy: -155.986 Base-Backbone interact. energy: -0.317 local terms energy: -155.408502 where: bonds (distance) C4'-P energy: -22.690 bonds (distance) P-C4' energy: -31.160 flat angles C4'-P-C4' energy: -31.012 flat angles P-C4'-P energy: -21.795 tors. eta vs tors. theta energy: -48.752 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: 458 Temperature: 1.050000 Total energy: -583.814647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.814647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.898285 (E_RNA) where: Base-Base interactions energy: -430.222 where: short stacking energy: -159.874 Base-Backbone interact. energy: -0.001 local terms energy: -153.675263 where: bonds (distance) C4'-P energy: -20.653 bonds (distance) P-C4' energy: -26.517 flat angles C4'-P-C4' energy: -31.907 flat angles P-C4'-P energy: -23.296 tors. eta vs tors. theta energy: -51.303 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: 10 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -576.169534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.169534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.656266 (E_RNA) where: Base-Base interactions energy: -415.165 where: short stacking energy: -160.514 Base-Backbone interact. energy: -0.004 local terms energy: -161.488061 where: bonds (distance) C4'-P energy: -26.289 bonds (distance) P-C4' energy: -32.177 flat angles C4'-P-C4' energy: -30.654 flat angles P-C4'-P energy: -23.794 tors. eta vs tors. theta energy: -48.574 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -567.081858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.081858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.325086 (E_RNA) where: Base-Base interactions energy: -419.516 where: short stacking energy: -158.075 Base-Backbone interact. energy: -0.003 local terms energy: -147.805441 where: bonds (distance) C4'-P energy: -21.507 bonds (distance) P-C4' energy: -21.623 flat angles C4'-P-C4' energy: -35.293 flat angles P-C4'-P energy: -20.728 tors. eta vs tors. theta energy: -48.656 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -552.590367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.590367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.240412 (E_RNA) where: Base-Base interactions energy: -405.354 where: short stacking energy: -155.938 Base-Backbone interact. energy: -0.013 local terms energy: -149.589679 where: bonds (distance) C4'-P energy: -22.330 bonds (distance) P-C4' energy: -28.089 flat angles C4'-P-C4' energy: -29.010 flat angles P-C4'-P energy: -20.435 tors. eta vs tors. theta energy: -49.725 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.716 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -539.097622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.097622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.800613 (E_RNA) where: Base-Base interactions energy: -403.947 where: short stacking energy: -152.244 Base-Backbone interact. energy: -0.018 local terms energy: -135.835504 where: bonds (distance) C4'-P energy: -21.957 bonds (distance) P-C4' energy: -20.319 flat angles C4'-P-C4' energy: -26.390 flat angles P-C4'-P energy: -19.707 tors. eta vs tors. theta energy: -47.463 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -537.184303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.184303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.733727 (E_RNA) where: Base-Base interactions energy: -393.126 where: short stacking energy: -147.753 Base-Backbone interact. energy: -0.001 local terms energy: -144.606642 where: bonds (distance) C4'-P energy: -20.580 bonds (distance) P-C4' energy: -28.552 flat angles C4'-P-C4' energy: -27.401 flat angles P-C4'-P energy: -20.083 tors. eta vs tors. theta energy: -47.991 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -467.641987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.641987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.731089 (E_RNA) where: Base-Base interactions energy: -364.657 where: short stacking energy: -143.466 Base-Backbone interact. energy: -0.020 local terms energy: -129.054319 where: bonds (distance) C4'-P energy: -17.891 bonds (distance) P-C4' energy: -17.882 flat angles C4'-P-C4' energy: -24.755 flat angles P-C4'-P energy: -19.301 tors. eta vs tors. theta energy: -49.225 Dist. restrs. and SS energy: 26.089 (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: 4 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -593.035837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.035837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.171789 (E_RNA) where: Base-Base interactions energy: -428.331 where: short stacking energy: -166.533 Base-Backbone interact. energy: -0.000 local terms energy: -164.840889 where: bonds (distance) C4'-P energy: -24.984 bonds (distance) P-C4' energy: -31.923 flat angles C4'-P-C4' energy: -32.367 flat angles P-C4'-P energy: -24.290 tors. eta vs tors. theta energy: -51.277 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -588.478270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.478270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.713978 (E_RNA) where: Base-Base interactions energy: -425.644 where: short stacking energy: -162.741 Base-Backbone interact. energy: -0.001 local terms energy: -163.318280 where: bonds (distance) C4'-P energy: -26.621 bonds (distance) P-C4' energy: -28.266 flat angles C4'-P-C4' energy: -32.162 flat angles P-C4'-P energy: -26.045 tors. eta vs tors. theta energy: -50.225 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -594.643549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.643549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.838694 (E_RNA) where: Base-Base interactions energy: -428.108 where: short stacking energy: -163.611 Base-Backbone interact. energy: -0.010 local terms energy: -167.123936 where: bonds (distance) C4'-P energy: -25.327 bonds (distance) P-C4' energy: -32.566 flat angles C4'-P-C4' energy: -32.698 flat angles P-C4'-P energy: -25.685 tors. eta vs tors. theta energy: -50.848 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.404 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -584.972338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.972338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.141142 (E_RNA) where: Base-Base interactions energy: -425.266 where: short stacking energy: -159.364 Base-Backbone interact. energy: -0.025 local terms energy: -159.850418 where: bonds (distance) C4'-P energy: -24.426 bonds (distance) P-C4' energy: -28.431 flat angles C4'-P-C4' energy: -31.887 flat angles P-C4'-P energy: -25.437 tors. eta vs tors. theta energy: -49.670 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -567.652267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.652267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.081856 (E_RNA) where: Base-Base interactions energy: -425.764 where: short stacking energy: -164.074 Base-Backbone interact. energy: -0.002 local terms energy: -142.315198 where: bonds (distance) C4'-P energy: -16.080 bonds (distance) P-C4' energy: -25.554 flat angles C4'-P-C4' energy: -30.426 flat angles P-C4'-P energy: -20.967 tors. eta vs tors. theta energy: -49.289 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: 7 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -556.826071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.826071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.916344 (E_RNA) where: Base-Base interactions energy: -415.772 where: short stacking energy: -163.682 Base-Backbone interact. energy: -0.002 local terms energy: -142.544777 where: bonds (distance) C4'-P energy: -25.966 bonds (distance) P-C4' energy: -21.450 flat angles C4'-P-C4' energy: -27.429 flat angles P-C4'-P energy: -18.532 tors. eta vs tors. theta energy: -49.168 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.403 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -562.681750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.681750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.807156 (E_RNA) where: Base-Base interactions energy: -418.806 where: short stacking energy: -157.722 Base-Backbone interact. energy: -0.157 local terms energy: -143.843490 where: bonds (distance) C4'-P energy: -31.720 bonds (distance) P-C4' energy: -12.588 flat angles C4'-P-C4' energy: -27.800 flat angles P-C4'-P energy: -24.897 tors. eta vs tors. theta energy: -46.838 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: 8, replica: 1 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -538.025924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.025924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.831242 (E_RNA) where: Base-Base interactions energy: -400.737 where: short stacking energy: -152.399 Base-Backbone interact. energy: -0.010 local terms energy: -138.083886 where: bonds (distance) C4'-P energy: -17.163 bonds (distance) P-C4' energy: -23.310 flat angles C4'-P-C4' energy: -26.340 flat angles P-C4'-P energy: -21.775 tors. eta vs tors. theta energy: -49.496 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -539.129429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.129429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.353497 (E_RNA) where: Base-Base interactions energy: -400.523 where: short stacking energy: -149.151 Base-Backbone interact. energy: -0.018 local terms energy: -138.813096 where: bonds (distance) C4'-P energy: -25.615 bonds (distance) P-C4' energy: -25.368 flat angles C4'-P-C4' energy: -27.596 flat angles P-C4'-P energy: -14.099 tors. eta vs tors. theta energy: -46.136 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -457.005065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.005065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.771165 (E_RNA) where: Base-Base interactions energy: -341.644 where: short stacking energy: -141.871 Base-Backbone interact. energy: -0.003 local terms energy: -140.124152 where: bonds (distance) C4'-P energy: -22.686 bonds (distance) P-C4' energy: -25.346 flat angles C4'-P-C4' energy: -31.097 flat angles P-C4'-P energy: -16.700 tors. eta vs tors. theta energy: -44.296 Dist. restrs. and SS energy: 24.766 (S_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: 460 Temperature: 0.900000 Total energy: -593.868412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.868412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.040085 (E_RNA) where: Base-Base interactions energy: -425.856 where: short stacking energy: -162.843 Base-Backbone interact. energy: -0.001 local terms energy: -168.183553 where: bonds (distance) C4'-P energy: -29.179 bonds (distance) P-C4' energy: -30.906 flat angles C4'-P-C4' energy: -31.211 flat angles P-C4'-P energy: -24.742 tors. eta vs tors. theta energy: -52.145 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: 8 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -587.764071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.764071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.015414 (E_RNA) where: Base-Base interactions energy: -423.378 where: short stacking energy: -164.446 Base-Backbone interact. energy: -0.000 local terms energy: -164.637319 where: bonds (distance) C4'-P energy: -32.775 bonds (distance) P-C4' energy: -29.092 flat angles C4'-P-C4' energy: -30.668 flat angles P-C4'-P energy: -23.790 tors. eta vs tors. theta energy: -48.312 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: 460 Temperature: 1.000000 Total energy: -583.515785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.515785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.657105 (E_RNA) where: Base-Base interactions energy: -431.447 where: short stacking energy: -165.743 Base-Backbone interact. energy: -0.005 local terms energy: -152.205192 where: bonds (distance) C4'-P energy: -25.168 bonds (distance) P-C4' energy: -26.572 flat angles C4'-P-C4' energy: -31.633 flat angles P-C4'-P energy: -17.408 tors. eta vs tors. theta energy: -51.424 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -586.013640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.013640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.323012 (E_RNA) where: Base-Base interactions energy: -417.888 where: short stacking energy: -162.308 Base-Backbone interact. energy: 0.454 local terms energy: -168.888803 where: bonds (distance) C4'-P energy: -30.790 bonds (distance) P-C4' energy: -28.933 flat angles C4'-P-C4' energy: -33.540 flat angles P-C4'-P energy: -25.151 tors. eta vs tors. theta energy: -50.476 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -566.561290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.561290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.315401 (E_RNA) where: Base-Base interactions energy: -417.042 where: short stacking energy: -162.911 Base-Backbone interact. energy: -0.213 local terms energy: -150.061284 where: bonds (distance) C4'-P energy: -22.804 bonds (distance) P-C4' energy: -31.360 flat angles C4'-P-C4' energy: -31.608 flat angles P-C4'-P energy: -16.407 tors. eta vs tors. theta energy: -47.883 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: 6, replica: 7 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -551.497973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.497973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.575964 (E_RNA) where: Base-Base interactions energy: -419.211 where: short stacking energy: -158.976 Base-Backbone interact. energy: -0.002 local terms energy: -132.735894 where: bonds (distance) C4'-P energy: -20.136 bonds (distance) P-C4' energy: -17.628 flat angles C4'-P-C4' energy: -28.727 flat angles P-C4'-P energy: -19.700 tors. eta vs tors. theta energy: -46.545 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.373 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -544.989714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.989714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.247183 (E_RNA) where: Base-Base interactions energy: -410.271 where: short stacking energy: -158.629 Base-Backbone interact. energy: -0.295 local terms energy: -134.680957 where: bonds (distance) C4'-P energy: -13.021 bonds (distance) P-C4' energy: -26.255 flat angles C4'-P-C4' energy: -27.778 flat angles P-C4'-P energy: -21.969 tors. eta vs tors. theta energy: -45.657 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -559.565797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.565797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.166154 (E_RNA) where: Base-Base interactions energy: -409.004 where: short stacking energy: -164.171 Base-Backbone interact. energy: -0.290 local terms energy: -150.872144 where: bonds (distance) C4'-P energy: -19.771 bonds (distance) P-C4' energy: -25.652 flat angles C4'-P-C4' energy: -32.718 flat angles P-C4'-P energy: -20.967 tors. eta vs tors. theta energy: -51.765 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -481.993154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.993154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.132961 (E_RNA) where: Base-Base interactions energy: -375.840 where: short stacking energy: -146.621 Base-Backbone interact. energy: -0.007 local terms energy: -134.285973 where: bonds (distance) C4'-P energy: -20.761 bonds (distance) P-C4' energy: -25.863 flat angles C4'-P-C4' energy: -25.243 flat angles P-C4'-P energy: -17.136 tors. eta vs tors. theta energy: -45.283 Dist. restrs. and SS energy: 28.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -534.924702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.924702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.825663 (E_RNA) where: Base-Base interactions energy: -401.891 where: short stacking energy: -158.508 Base-Backbone interact. energy: -0.578 local terms energy: -133.357003 where: bonds (distance) C4'-P energy: -26.641 bonds (distance) P-C4' energy: -13.913 flat angles C4'-P-C4' energy: -25.724 flat angles P-C4'-P energy: -18.244 tors. eta vs tors. theta energy: -48.835 Dist. restrs. and SS energy: 0.901 (S_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: 461 Temperature: 0.900000 Total energy: -592.588580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.588580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.684932 (E_RNA) where: Base-Base interactions energy: -439.765 where: short stacking energy: -172.089 Base-Backbone interact. energy: -0.042 local terms energy: -152.878385 where: bonds (distance) C4'-P energy: -29.686 bonds (distance) P-C4' energy: -20.420 flat angles C4'-P-C4' energy: -31.514 flat angles P-C4'-P energy: -21.509 tors. eta vs tors. theta energy: -49.750 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: 10 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -590.900769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.900769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.087265 (E_RNA) where: Base-Base interactions energy: -432.039 where: short stacking energy: -169.944 Base-Backbone interact. energy: -0.016 local terms energy: -159.032358 where: bonds (distance) C4'-P energy: -23.522 bonds (distance) P-C4' energy: -27.114 flat angles C4'-P-C4' energy: -33.753 flat angles P-C4'-P energy: -24.304 tors. eta vs tors. theta energy: -50.340 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: 8 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -586.561784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.561784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.793418 (E_RNA) where: Base-Base interactions energy: -429.466 where: short stacking energy: -161.833 Base-Backbone interact. energy: -0.001 local terms energy: -157.326835 where: bonds (distance) C4'-P energy: -24.671 bonds (distance) P-C4' energy: -26.656 flat angles C4'-P-C4' energy: -31.870 flat angles P-C4'-P energy: -24.112 tors. eta vs tors. theta energy: -50.018 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: 461 Temperature: 1.050000 Total energy: -574.110078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.110078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.403817 (E_RNA) where: Base-Base interactions energy: -415.884 where: short stacking energy: -160.760 Base-Backbone interact. energy: -0.012 local terms energy: -158.507686 where: bonds (distance) C4'-P energy: -26.171 bonds (distance) P-C4' energy: -31.660 flat angles C4'-P-C4' energy: -32.654 flat angles P-C4'-P energy: -17.320 tors. eta vs tors. theta energy: -50.702 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -561.710091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.710091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.861931 (E_RNA) where: Base-Base interactions energy: -403.695 where: short stacking energy: -154.171 Base-Backbone interact. energy: -0.004 local terms energy: -158.162614 where: bonds (distance) C4'-P energy: -29.302 bonds (distance) P-C4' energy: -25.634 flat angles C4'-P-C4' energy: -28.213 flat angles P-C4'-P energy: -27.008 tors. eta vs tors. theta energy: -48.006 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: 1 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -550.078804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.078804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.497572 (E_RNA) where: Base-Base interactions energy: -407.972 where: short stacking energy: -158.470 Base-Backbone interact. energy: -0.159 local terms energy: -142.366214 where: bonds (distance) C4'-P energy: -26.506 bonds (distance) P-C4' energy: -23.769 flat angles C4'-P-C4' energy: -30.726 flat angles P-C4'-P energy: -14.796 tors. eta vs tors. theta energy: -46.570 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: 7 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -554.656414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.656414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.943090 (E_RNA) where: Base-Base interactions energy: -401.990 where: short stacking energy: -149.475 Base-Backbone interact. energy: -0.002 local terms energy: -153.946358 where: bonds (distance) C4'-P energy: -25.841 bonds (distance) P-C4' energy: -28.812 flat angles C4'-P-C4' energy: -28.457 flat angles P-C4'-P energy: -23.915 tors. eta vs tors. theta energy: -46.922 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.996 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -553.055502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.055502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.379643 (E_RNA) where: Base-Base interactions energy: -398.683 where: short stacking energy: -150.535 Base-Backbone interact. energy: -0.004 local terms energy: -154.692467 where: bonds (distance) C4'-P energy: -26.319 bonds (distance) P-C4' energy: -31.118 flat angles C4'-P-C4' energy: -29.314 flat angles P-C4'-P energy: -21.427 tors. eta vs tors. theta energy: -46.514 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: 9, replica: 3 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -480.696968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.696968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.825066 (E_RNA) where: Base-Base interactions energy: -377.685 where: short stacking energy: -154.563 Base-Backbone interact. energy: -0.010 local terms energy: -130.153677 where: bonds (distance) C4'-P energy: -21.196 bonds (distance) P-C4' energy: -17.091 flat angles C4'-P-C4' energy: -26.871 flat angles P-C4'-P energy: -19.315 tors. eta vs tors. theta energy: -45.681 Dist. restrs. and SS energy: 27.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -544.702361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.702361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.868960 (E_RNA) where: Base-Base interactions energy: -404.182 where: short stacking energy: -154.161 Base-Backbone interact. energy: -0.003 local terms energy: -140.684121 where: bonds (distance) C4'-P energy: -19.258 bonds (distance) P-C4' energy: -24.013 flat angles C4'-P-C4' energy: -30.817 flat angles P-C4'-P energy: -16.040 tors. eta vs tors. theta energy: -50.555 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -600.831407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.831407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.036068 (E_RNA) where: Base-Base interactions energy: -431.581 where: short stacking energy: -165.100 Base-Backbone interact. energy: -0.002 local terms energy: -169.452801 where: bonds (distance) C4'-P energy: -29.602 bonds (distance) P-C4' energy: -30.736 flat angles C4'-P-C4' energy: -32.712 flat angles P-C4'-P energy: -26.360 tors. eta vs tors. theta energy: -50.042 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: 4 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -589.291446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.291446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.560834 (E_RNA) where: Base-Base interactions energy: -425.767 where: short stacking energy: -161.014 Base-Backbone interact. energy: -0.006 local terms energy: -163.788508 where: bonds (distance) C4'-P energy: -29.157 bonds (distance) P-C4' energy: -27.864 flat angles C4'-P-C4' energy: -31.219 flat angles P-C4'-P energy: -25.045 tors. eta vs tors. theta energy: -50.504 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: 6 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -583.137689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.137689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.320590 (E_RNA) where: Base-Base interactions energy: -423.427 where: short stacking energy: -167.076 Base-Backbone interact. energy: -0.004 local terms energy: -164.156260 where: bonds (distance) C4'-P energy: -28.104 bonds (distance) P-C4' energy: -27.950 flat angles C4'-P-C4' energy: -32.700 flat angles P-C4'-P energy: -25.142 tors. eta vs tors. theta energy: -50.260 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.267 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -578.962432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.962432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.522385 (E_RNA) where: Base-Base interactions energy: -422.919 where: short stacking energy: -164.477 Base-Backbone interact. energy: -0.001 local terms energy: -156.602844 where: bonds (distance) C4'-P energy: -24.237 bonds (distance) P-C4' energy: -27.934 flat angles C4'-P-C4' energy: -33.701 flat angles P-C4'-P energy: -21.228 tors. eta vs tors. theta energy: -49.503 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -571.716020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.716020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.966610 (E_RNA) where: Base-Base interactions energy: -417.430 where: short stacking energy: -160.285 Base-Backbone interact. energy: -0.075 local terms energy: -154.461716 where: bonds (distance) C4'-P energy: -29.787 bonds (distance) P-C4' energy: -22.954 flat angles C4'-P-C4' energy: -29.204 flat angles P-C4'-P energy: -24.370 tors. eta vs tors. theta energy: -48.146 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: 1 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -547.528231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.528231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.793592 (E_RNA) where: Base-Base interactions energy: -404.497 where: short stacking energy: -155.104 Base-Backbone interact. energy: -0.051 local terms energy: -143.244743 where: bonds (distance) C4'-P energy: -16.351 bonds (distance) P-C4' energy: -26.639 flat angles C4'-P-C4' energy: -29.793 flat angles P-C4'-P energy: -23.239 tors. eta vs tors. theta energy: -47.223 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -563.704822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.704822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.974026 (E_RNA) where: Base-Base interactions energy: -408.432 where: short stacking energy: -154.304 Base-Backbone interact. energy: -0.003 local terms energy: -155.538594 where: bonds (distance) C4'-P energy: -17.828 bonds (distance) P-C4' energy: -32.410 flat angles C4'-P-C4' energy: -32.615 flat angles P-C4'-P energy: -23.930 tors. eta vs tors. theta energy: -48.756 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: 8, replica: 2 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -549.443042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.443042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.215447 (E_RNA) where: Base-Base interactions energy: -416.122 where: short stacking energy: -158.970 Base-Backbone interact. energy: -0.008 local terms energy: -134.085226 where: bonds (distance) C4'-P energy: -13.055 bonds (distance) P-C4' energy: -26.806 flat angles C4'-P-C4' energy: -28.103 flat angles P-C4'-P energy: -17.211 tors. eta vs tors. theta energy: -48.910 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -548.229714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.229714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.725870 (E_RNA) where: Base-Base interactions energy: -398.286 where: short stacking energy: -154.483 Base-Backbone interact. energy: -0.029 local terms energy: -154.411419 where: bonds (distance) C4'-P energy: -30.151 bonds (distance) P-C4' energy: -27.601 flat angles C4'-P-C4' energy: -30.641 flat angles P-C4'-P energy: -20.692 tors. eta vs tors. theta energy: -45.328 Dist. restrs. and SS energy: 4.496 (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: 3 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -458.256818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.256818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.955759 (E_RNA) where: Base-Base interactions energy: -342.635 where: short stacking energy: -142.179 Base-Backbone interact. energy: -0.492 local terms energy: -141.828915 where: bonds (distance) C4'-P energy: -15.528 bonds (distance) P-C4' energy: -30.234 flat angles C4'-P-C4' energy: -30.798 flat angles P-C4'-P energy: -24.275 tors. eta vs tors. theta energy: -40.993 Dist. restrs. and SS energy: 26.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -597.043620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.043620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.396499 (E_RNA) where: Base-Base interactions energy: -436.860 where: short stacking energy: -169.122 Base-Backbone interact. energy: -0.126 local terms energy: -160.409775 where: bonds (distance) C4'-P energy: -24.922 bonds (distance) P-C4' energy: -31.238 flat angles C4'-P-C4' energy: -28.662 flat angles P-C4'-P energy: -23.235 tors. eta vs tors. theta energy: -52.354 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -591.728721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.728721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.215914 (E_RNA) where: Base-Base interactions energy: -426.965 where: short stacking energy: -171.803 Base-Backbone interact. energy: -0.097 local terms energy: -166.245182 where: bonds (distance) C4'-P energy: -24.374 bonds (distance) P-C4' energy: -27.792 flat angles C4'-P-C4' energy: -35.309 flat angles P-C4'-P energy: -27.191 tors. eta vs tors. theta energy: -51.578 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.092 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -580.638309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.638309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.029859 (E_RNA) where: Base-Base interactions energy: -422.781 where: short stacking energy: -162.688 Base-Backbone interact. energy: -0.002 local terms energy: -158.246816 where: bonds (distance) C4'-P energy: -20.606 bonds (distance) P-C4' energy: -27.767 flat angles C4'-P-C4' energy: -32.025 flat angles P-C4'-P energy: -25.329 tors. eta vs tors. theta energy: -52.519 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: 8 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -585.252290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.252290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.739885 (E_RNA) where: Base-Base interactions energy: -427.198 where: short stacking energy: -163.752 Base-Backbone interact. energy: -0.001 local terms energy: -158.550013 where: bonds (distance) C4'-P energy: -27.842 bonds (distance) P-C4' energy: -26.451 flat angles C4'-P-C4' energy: -30.627 flat angles P-C4'-P energy: -22.402 tors. eta vs tors. theta energy: -51.228 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -577.902656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.902656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.117969 (E_RNA) where: Base-Base interactions energy: -422.043 where: short stacking energy: -162.879 Base-Backbone interact. energy: -0.000 local terms energy: -156.074942 where: bonds (distance) C4'-P energy: -27.231 bonds (distance) P-C4' energy: -22.608 flat angles C4'-P-C4' energy: -30.697 flat angles P-C4'-P energy: -24.157 tors. eta vs tors. theta energy: -51.382 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: 463 Temperature: 1.150000 Total energy: -565.752304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.752304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.032071 (E_RNA) where: Base-Base interactions energy: -409.434 where: short stacking energy: -162.092 Base-Backbone interact. energy: -0.001 local terms energy: -157.859492 where: bonds (distance) C4'-P energy: -29.381 bonds (distance) P-C4' energy: -26.880 flat angles C4'-P-C4' energy: -30.468 flat angles P-C4'-P energy: -20.910 tors. eta vs tors. theta energy: -50.220 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.263 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -535.707583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.707583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.052131 (E_RNA) where: Base-Base interactions energy: -401.877 where: short stacking energy: -157.657 Base-Backbone interact. energy: -0.101 local terms energy: -134.074415 where: bonds (distance) C4'-P energy: -21.163 bonds (distance) P-C4' energy: -23.435 flat angles C4'-P-C4' energy: -25.859 flat angles P-C4'-P energy: -18.562 tors. eta vs tors. theta energy: -45.055 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -546.204347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.204347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.053162 (E_RNA) where: Base-Base interactions energy: -414.191 where: short stacking energy: -159.387 Base-Backbone interact. energy: -0.002 local terms energy: -133.213849 where: bonds (distance) C4'-P energy: -16.783 bonds (distance) P-C4' energy: -22.101 flat angles C4'-P-C4' energy: -25.551 flat angles P-C4'-P energy: -19.743 tors. eta vs tors. theta energy: -49.036 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.353 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -532.023170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.023170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.540385 (E_RNA) where: Base-Base interactions energy: -388.824 where: short stacking energy: -142.644 Base-Backbone interact. energy: -0.012 local terms energy: -143.703558 where: bonds (distance) C4'-P energy: -27.444 bonds (distance) P-C4' energy: -24.031 flat angles C4'-P-C4' energy: -20.791 flat angles P-C4'-P energy: -23.813 tors. eta vs tors. theta energy: -47.624 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -464.607796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.607796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.462962 (E_RNA) where: Base-Base interactions energy: -368.564 where: short stacking energy: -141.237 Base-Backbone interact. energy: -0.065 local terms energy: -129.061199 where: bonds (distance) C4'-P energy: -19.137 bonds (distance) P-C4' energy: -21.645 flat angles C4'-P-C4' energy: -26.168 flat angles P-C4'-P energy: -18.952 tors. eta vs tors. theta energy: -43.160 Dist. restrs. and SS energy: 32.855 (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: 10 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -594.556950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.556950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.669930 (E_RNA) where: Base-Base interactions energy: -435.266 where: short stacking energy: -166.598 Base-Backbone interact. energy: -0.002 local terms energy: -159.401829 where: bonds (distance) C4'-P energy: -23.958 bonds (distance) P-C4' energy: -30.586 flat angles C4'-P-C4' energy: -30.485 flat angles P-C4'-P energy: -24.386 tors. eta vs tors. theta energy: -49.986 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: 6 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -595.390061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.390061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.796771 (E_RNA) where: Base-Base interactions energy: -433.021 where: short stacking energy: -164.770 Base-Backbone interact. energy: -0.001 local terms energy: -164.371618 where: bonds (distance) C4'-P energy: -32.470 bonds (distance) P-C4' energy: -24.948 flat angles C4'-P-C4' energy: -30.323 flat angles P-C4'-P energy: -27.580 tors. eta vs tors. theta energy: -49.050 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.597 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -586.216328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.216328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.537346 (E_RNA) where: Base-Base interactions energy: -425.662 where: short stacking energy: -157.883 Base-Backbone interact. energy: -0.002 local terms energy: -160.873473 where: bonds (distance) C4'-P energy: -27.108 bonds (distance) P-C4' energy: -31.895 flat angles C4'-P-C4' energy: -30.796 flat angles P-C4'-P energy: -20.952 tors. eta vs tors. theta energy: -50.122 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -591.064503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.064503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.121916 (E_RNA) where: Base-Base interactions energy: -423.709 where: short stacking energy: -159.616 Base-Backbone interact. energy: -0.001 local terms energy: -167.412510 where: bonds (distance) C4'-P energy: -31.327 bonds (distance) P-C4' energy: -31.245 flat angles C4'-P-C4' energy: -31.443 flat angles P-C4'-P energy: -23.456 tors. eta vs tors. theta energy: -49.941 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -573.719511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.719511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.998353 (E_RNA) where: Base-Base interactions energy: -426.654 where: short stacking energy: -165.147 Base-Backbone interact. energy: 0.086 local terms energy: -147.430593 where: bonds (distance) C4'-P energy: -30.143 bonds (distance) P-C4' energy: -23.964 flat angles C4'-P-C4' energy: -23.287 flat angles P-C4'-P energy: -19.898 tors. eta vs tors. theta energy: -50.138 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -558.100094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.100094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.539026 (E_RNA) where: Base-Base interactions energy: -416.367 where: short stacking energy: -158.195 Base-Backbone interact. energy: -0.003 local terms energy: -142.169025 where: bonds (distance) C4'-P energy: -17.008 bonds (distance) P-C4' energy: -26.630 flat angles C4'-P-C4' energy: -28.826 flat angles P-C4'-P energy: -19.443 tors. eta vs tors. theta energy: -50.262 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: 9 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -562.524109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.524109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.680579 (E_RNA) where: Base-Base interactions energy: -411.105 where: short stacking energy: -154.560 Base-Backbone interact. energy: -0.007 local terms energy: -151.569260 where: bonds (distance) C4'-P energy: -22.020 bonds (distance) P-C4' energy: -27.193 flat angles C4'-P-C4' energy: -33.011 flat angles P-C4'-P energy: -21.260 tors. eta vs tors. theta energy: -48.084 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -532.513259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.513259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.619703 (E_RNA) where: Base-Base interactions energy: -391.507 where: short stacking energy: -143.142 Base-Backbone interact. energy: -0.084 local terms energy: -141.028604 where: bonds (distance) C4'-P energy: -20.684 bonds (distance) P-C4' energy: -27.135 flat angles C4'-P-C4' energy: -27.905 flat angles P-C4'-P energy: -19.239 tors. eta vs tors. theta energy: -46.066 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -482.964385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.964385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.692914 (E_RNA) where: Base-Base interactions energy: -383.362 where: short stacking energy: -154.973 Base-Backbone interact. energy: -0.130 local terms energy: -126.675094 where: bonds (distance) C4'-P energy: -14.818 bonds (distance) P-C4' energy: -20.094 flat angles C4'-P-C4' energy: -20.801 flat angles P-C4'-P energy: -22.502 tors. eta vs tors. theta energy: -48.460 Dist. restrs. and SS energy: 26.729 (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: 2 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -526.287274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.287274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.516601 (E_RNA) where: Base-Base interactions energy: -387.000 where: short stacking energy: -143.751 Base-Backbone interact. energy: -0.001 local terms energy: -139.515947 where: bonds (distance) C4'-P energy: -21.070 bonds (distance) P-C4' energy: -21.482 flat angles C4'-P-C4' energy: -28.042 flat angles P-C4'-P energy: -21.170 tors. eta vs tors. theta energy: -47.752 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: 1, replica: 10 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -595.669634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.669634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.014634 (E_RNA) where: Base-Base interactions energy: -430.630 where: short stacking energy: -165.393 Base-Backbone interact. energy: -0.018 local terms energy: -165.367379 where: bonds (distance) C4'-P energy: -29.303 bonds (distance) P-C4' energy: -30.576 flat angles C4'-P-C4' energy: -29.917 flat angles P-C4'-P energy: -25.479 tors. eta vs tors. theta energy: -50.093 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -593.846888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.846888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.022231 (E_RNA) where: Base-Base interactions energy: -434.169 where: short stacking energy: -172.737 Base-Backbone interact. energy: -0.103 local terms energy: -159.750611 where: bonds (distance) C4'-P energy: -32.872 bonds (distance) P-C4' energy: -24.512 flat angles C4'-P-C4' energy: -30.004 flat angles P-C4'-P energy: -22.876 tors. eta vs tors. theta energy: -49.487 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: 4 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -591.087060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.087060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.138814 (E_RNA) where: Base-Base interactions energy: -425.495 where: short stacking energy: -162.948 Base-Backbone interact. energy: -0.009 local terms energy: -165.634867 where: bonds (distance) C4'-P energy: -24.741 bonds (distance) P-C4' energy: -34.251 flat angles C4'-P-C4' energy: -30.321 flat angles P-C4'-P energy: -27.230 tors. eta vs tors. theta energy: -49.092 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: 8 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -580.466867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.466867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.850703 (E_RNA) where: Base-Base interactions energy: -421.543 where: short stacking energy: -164.175 Base-Backbone interact. energy: -0.002 local terms energy: -159.305340 where: bonds (distance) C4'-P energy: -28.384 bonds (distance) P-C4' energy: -25.323 flat angles C4'-P-C4' energy: -29.371 flat angles P-C4'-P energy: -24.542 tors. eta vs tors. theta energy: -51.685 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -577.708368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.708368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.327772 (E_RNA) where: Base-Base interactions energy: -417.380 where: short stacking energy: -160.551 Base-Backbone interact. energy: -0.003 local terms energy: -160.945361 where: bonds (distance) C4'-P energy: -24.550 bonds (distance) P-C4' energy: -27.866 flat angles C4'-P-C4' energy: -32.190 flat angles P-C4'-P energy: -25.583 tors. eta vs tors. theta energy: -50.757 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -567.729847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.729847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.025754 (E_RNA) where: Base-Base interactions energy: -413.348 where: short stacking energy: -164.278 Base-Backbone interact. energy: -0.075 local terms energy: -154.602909 where: bonds (distance) C4'-P energy: -23.429 bonds (distance) P-C4' energy: -22.841 flat angles C4'-P-C4' energy: -33.041 flat angles P-C4'-P energy: -25.689 tors. eta vs tors. theta energy: -49.603 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -556.220103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.220103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.696920 (E_RNA) where: Base-Base interactions energy: -414.764 where: short stacking energy: -155.219 Base-Backbone interact. energy: -0.005 local terms energy: -141.927623 where: bonds (distance) C4'-P energy: -20.841 bonds (distance) P-C4' energy: -29.228 flat angles C4'-P-C4' energy: -23.613 flat angles P-C4'-P energy: -19.507 tors. eta vs tors. theta energy: -48.738 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: 8, replica: 1 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -531.258775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.258775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.352671 (E_RNA) where: Base-Base interactions energy: -397.152 where: short stacking energy: -152.822 Base-Backbone interact. energy: -0.004 local terms energy: -135.196491 where: bonds (distance) C4'-P energy: -24.881 bonds (distance) P-C4' energy: -15.892 flat angles C4'-P-C4' energy: -32.329 flat angles P-C4'-P energy: -15.693 tors. eta vs tors. theta energy: -46.402 Dist. restrs. and SS energy: 1.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -487.737280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.737280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.724633 (E_RNA) where: Base-Base interactions energy: -382.562 where: short stacking energy: -155.255 Base-Backbone interact. energy: -0.133 local terms energy: -130.274016 where: bonds (distance) C4'-P energy: -26.379 bonds (distance) P-C4' energy: -6.793 flat angles C4'-P-C4' energy: -28.162 flat angles P-C4'-P energy: -20.492 tors. eta vs tors. theta energy: -48.447 Dist. restrs. and SS energy: 24.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.245 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -514.160119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.160119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.910753 (E_RNA) where: Base-Base interactions energy: -383.051 where: short stacking energy: -149.384 Base-Backbone interact. energy: -0.007 local terms energy: -131.853599 where: bonds (distance) C4'-P energy: -18.671 bonds (distance) P-C4' energy: -21.310 flat angles C4'-P-C4' energy: -30.576 flat angles P-C4'-P energy: -13.785 tors. eta vs tors. theta energy: -47.512 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: 1, replica: 6 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -594.398810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.398810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.479908 (E_RNA) where: Base-Base interactions energy: -430.085 where: short stacking energy: -164.961 Base-Backbone interact. energy: -0.001 local terms energy: -164.393714 where: bonds (distance) C4'-P energy: -26.377 bonds (distance) P-C4' energy: -27.908 flat angles C4'-P-C4' energy: -33.078 flat angles P-C4'-P energy: -24.979 tors. eta vs tors. theta energy: -52.052 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: 10 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -598.414974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.414974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.562196 (E_RNA) where: Base-Base interactions energy: -430.492 where: short stacking energy: -163.252 Base-Backbone interact. energy: -0.001 local terms energy: -168.068893 where: bonds (distance) C4'-P energy: -30.317 bonds (distance) P-C4' energy: -28.784 flat angles C4'-P-C4' energy: -33.084 flat angles P-C4'-P energy: -25.057 tors. eta vs tors. theta energy: -50.827 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -587.190293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.190293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.477193 (E_RNA) where: Base-Base interactions energy: -429.223 where: short stacking energy: -161.910 Base-Backbone interact. energy: -0.003 local terms energy: -158.251239 where: bonds (distance) C4'-P energy: -23.961 bonds (distance) P-C4' energy: -28.353 flat angles C4'-P-C4' energy: -31.968 flat angles P-C4'-P energy: -24.100 tors. eta vs tors. theta energy: -49.869 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -581.453645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.453645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.665004 (E_RNA) where: Base-Base interactions energy: -424.894 where: short stacking energy: -165.854 Base-Backbone interact. energy: -0.005 local terms energy: -156.766061 where: bonds (distance) C4'-P energy: -23.454 bonds (distance) P-C4' energy: -27.489 flat angles C4'-P-C4' energy: -30.579 flat angles P-C4'-P energy: -25.144 tors. eta vs tors. theta energy: -50.099 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -570.021391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.021391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.158025 (E_RNA) where: Base-Base interactions energy: -412.287 where: short stacking energy: -154.292 Base-Backbone interact. energy: -0.001 local terms energy: -157.869960 where: bonds (distance) C4'-P energy: -29.318 bonds (distance) P-C4' energy: -23.926 flat angles C4'-P-C4' energy: -30.911 flat angles P-C4'-P energy: -24.198 tors. eta vs tors. theta energy: -49.517 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -568.382798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.382798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.702041 (E_RNA) where: Base-Base interactions energy: -408.779 where: short stacking energy: -157.785 Base-Backbone interact. energy: -0.246 local terms energy: -159.677266 where: bonds (distance) C4'-P energy: -30.417 bonds (distance) P-C4' energy: -28.435 flat angles C4'-P-C4' energy: -27.211 flat angles P-C4'-P energy: -24.018 tors. eta vs tors. theta energy: -49.596 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -564.849312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.849312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.381398 (E_RNA) where: Base-Base interactions energy: -413.382 where: short stacking energy: -163.424 Base-Backbone interact. energy: -0.004 local terms energy: -151.995149 where: bonds (distance) C4'-P energy: -23.477 bonds (distance) P-C4' energy: -19.865 flat angles C4'-P-C4' energy: -36.225 flat angles P-C4'-P energy: -21.921 tors. eta vs tors. theta energy: -50.508 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -555.752441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.752441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.205969 (E_RNA) where: Base-Base interactions energy: -407.201 where: short stacking energy: -157.146 Base-Backbone interact. energy: -0.042 local terms energy: -148.963143 where: bonds (distance) C4'-P energy: -26.438 bonds (distance) P-C4' energy: -19.900 flat angles C4'-P-C4' energy: -29.821 flat angles P-C4'-P energy: -21.213 tors. eta vs tors. theta energy: -51.591 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -529.171130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.171130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.346331 (E_RNA) where: Base-Base interactions energy: -391.959 where: short stacking energy: -151.175 Base-Backbone interact. energy: -0.004 local terms energy: -137.382763 where: bonds (distance) C4'-P energy: -16.241 bonds (distance) P-C4' energy: -23.411 flat angles C4'-P-C4' energy: -28.483 flat angles P-C4'-P energy: -21.192 tors. eta vs tors. theta energy: -48.057 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -478.903257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.903257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.214593 (E_RNA) where: Base-Base interactions energy: -367.032 where: short stacking energy: -142.866 Base-Backbone interact. energy: -0.230 local terms energy: -136.952641 where: bonds (distance) C4'-P energy: -19.570 bonds (distance) P-C4' energy: -21.982 flat angles C4'-P-C4' energy: -27.672 flat angles P-C4'-P energy: -22.297 tors. eta vs tors. theta energy: -45.431 Dist. restrs. and SS energy: 25.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -595.238432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.238432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.455585 (E_RNA) where: Base-Base interactions energy: -433.943 where: short stacking energy: -175.510 Base-Backbone interact. energy: -0.001 local terms energy: -162.507343 where: bonds (distance) C4'-P energy: -24.590 bonds (distance) P-C4' energy: -26.901 flat angles C4'-P-C4' energy: -35.815 flat angles P-C4'-P energy: -24.014 tors. eta vs tors. theta energy: -51.188 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.996 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -600.262267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.262267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.489474 (E_RNA) where: Base-Base interactions energy: -435.228 where: short stacking energy: -167.785 Base-Backbone interact. energy: -0.003 local terms energy: -165.258429 where: bonds (distance) C4'-P energy: -22.265 bonds (distance) P-C4' energy: -31.278 flat angles C4'-P-C4' energy: -33.475 flat angles P-C4'-P energy: -25.817 tors. eta vs tors. theta energy: -52.423 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: 4 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -579.056266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.056266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.271489 (E_RNA) where: Base-Base interactions energy: -422.631 where: short stacking energy: -163.942 Base-Backbone interact. energy: -0.045 local terms energy: -156.594695 where: bonds (distance) C4'-P energy: -17.389 bonds (distance) P-C4' energy: -28.217 flat angles C4'-P-C4' energy: -33.587 flat angles P-C4'-P energy: -24.750 tors. eta vs tors. theta energy: -52.652 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -586.545370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.545370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.899771 (E_RNA) where: Base-Base interactions energy: -420.833 where: short stacking energy: -163.006 Base-Backbone interact. energy: -0.001 local terms energy: -166.065960 where: bonds (distance) C4'-P energy: -26.960 bonds (distance) P-C4' energy: -32.030 flat angles C4'-P-C4' energy: -30.563 flat angles P-C4'-P energy: -28.115 tors. eta vs tors. theta energy: -48.398 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -570.322457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.322457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.598118 (E_RNA) where: Base-Base interactions energy: -414.719 where: short stacking energy: -160.530 Base-Backbone interact. energy: -0.001 local terms energy: -155.877937 where: bonds (distance) C4'-P energy: -27.378 bonds (distance) P-C4' energy: -22.941 flat angles C4'-P-C4' energy: -31.772 flat angles P-C4'-P energy: -24.159 tors. eta vs tors. theta energy: -49.628 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -577.262719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.262719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.430664 (E_RNA) where: Base-Base interactions energy: -424.651 where: short stacking energy: -161.841 Base-Backbone interact. energy: -0.002 local terms energy: -152.777676 where: bonds (distance) C4'-P energy: -21.578 bonds (distance) P-C4' energy: -21.903 flat angles C4'-P-C4' energy: -31.672 flat angles P-C4'-P energy: -26.066 tors. eta vs tors. theta energy: -51.558 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -556.785276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.785276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.946675 (E_RNA) where: Base-Base interactions energy: -410.263 where: short stacking energy: -155.157 Base-Backbone interact. energy: -0.001 local terms energy: -146.682661 where: bonds (distance) C4'-P energy: -24.968 bonds (distance) P-C4' energy: -23.238 flat angles C4'-P-C4' energy: -28.427 flat angles P-C4'-P energy: -22.564 tors. eta vs tors. theta energy: -47.486 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -535.283933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.283933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.016652 (E_RNA) where: Base-Base interactions energy: -389.810 where: short stacking energy: -140.784 Base-Backbone interact. energy: -0.000 local terms energy: -146.206666 where: bonds (distance) C4'-P energy: -31.149 bonds (distance) P-C4' energy: -22.930 flat angles C4'-P-C4' energy: -24.056 flat angles P-C4'-P energy: -18.622 tors. eta vs tors. theta energy: -49.449 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: 9, replica: 1 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -535.026695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.026695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.590851 (E_RNA) where: Base-Base interactions energy: -382.985 where: short stacking energy: -141.101 Base-Backbone interact. energy: -0.005 local terms energy: -152.600335 where: bonds (distance) C4'-P energy: -24.173 bonds (distance) P-C4' energy: -26.890 flat angles C4'-P-C4' energy: -31.296 flat angles P-C4'-P energy: -21.393 tors. eta vs tors. theta energy: -48.848 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: 467 Temperature: 1.350000 Total energy: -483.601135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.601135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.623650 (E_RNA) where: Base-Base interactions energy: -360.709 where: short stacking energy: -144.012 Base-Backbone interact. energy: -0.008 local terms energy: -146.906632 where: bonds (distance) C4'-P energy: -28.921 bonds (distance) P-C4' energy: -24.866 flat angles C4'-P-C4' energy: -29.132 flat angles P-C4'-P energy: -20.085 tors. eta vs tors. theta energy: -43.903 Dist. restrs. and SS energy: 24.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -600.197726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.197726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.487204 (E_RNA) where: Base-Base interactions energy: -429.731 where: short stacking energy: -163.223 Base-Backbone interact. energy: -0.000 local terms energy: -170.755938 where: bonds (distance) C4'-P energy: -27.907 bonds (distance) P-C4' energy: -31.509 flat angles C4'-P-C4' energy: -32.378 flat angles P-C4'-P energy: -29.324 tors. eta vs tors. theta energy: -49.637 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: 6 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -596.839573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.839573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.542563 (E_RNA) where: Base-Base interactions energy: -434.390 where: short stacking energy: -172.229 Base-Backbone interact. energy: -0.000 local terms energy: -163.462009 where: bonds (distance) C4'-P energy: -28.793 bonds (distance) P-C4' energy: -25.816 flat angles C4'-P-C4' energy: -35.033 flat angles P-C4'-P energy: -23.481 tors. eta vs tors. theta energy: -50.338 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -581.941930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.941930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.178473 (E_RNA) where: Base-Base interactions energy: -422.651 where: short stacking energy: -164.438 Base-Backbone interact. energy: -0.001 local terms energy: -159.526285 where: bonds (distance) C4'-P energy: -27.937 bonds (distance) P-C4' energy: -29.809 flat angles C4'-P-C4' energy: -25.679 flat angles P-C4'-P energy: -29.040 tors. eta vs tors. theta energy: -47.062 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -572.322995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.322995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.553852 (E_RNA) where: Base-Base interactions energy: -420.810 where: short stacking energy: -164.189 Base-Backbone interact. energy: -0.001 local terms energy: -151.743108 where: bonds (distance) C4'-P energy: -28.284 bonds (distance) P-C4' energy: -23.160 flat angles C4'-P-C4' energy: -31.467 flat angles P-C4'-P energy: -21.733 tors. eta vs tors. theta energy: -47.100 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: 5 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -577.731643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.731643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.127719 (E_RNA) where: Base-Base interactions energy: -417.358 where: short stacking energy: -164.987 Base-Backbone interact. energy: -0.248 local terms energy: -160.521600 where: bonds (distance) C4'-P energy: -23.487 bonds (distance) P-C4' energy: -28.535 flat angles C4'-P-C4' energy: -33.133 flat angles P-C4'-P energy: -24.628 tors. eta vs tors. theta energy: -50.738 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: 8 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -562.701314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.701314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.898933 (E_RNA) where: Base-Base interactions energy: -413.338 where: short stacking energy: -155.324 Base-Backbone interact. energy: -0.002 local terms energy: -149.558728 where: bonds (distance) C4'-P energy: -23.697 bonds (distance) P-C4' energy: -24.432 flat angles C4'-P-C4' energy: -32.236 flat angles P-C4'-P energy: -21.091 tors. eta vs tors. theta energy: -48.104 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -554.727875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.727875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.802218 (E_RNA) where: Base-Base interactions energy: -411.294 where: short stacking energy: -152.700 Base-Backbone interact. energy: -0.012 local terms energy: -143.495740 where: bonds (distance) C4'-P energy: -24.186 bonds (distance) P-C4' energy: -20.078 flat angles C4'-P-C4' energy: -30.600 flat angles P-C4'-P energy: -17.627 tors. eta vs tors. theta energy: -51.004 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -543.668026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.668026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.943558 (E_RNA) where: Base-Base interactions energy: -405.615 where: short stacking energy: -152.817 Base-Backbone interact. energy: -0.001 local terms energy: -138.525850 where: bonds (distance) C4'-P energy: -17.338 bonds (distance) P-C4' energy: -20.782 flat angles C4'-P-C4' energy: -31.433 flat angles P-C4'-P energy: -20.367 tors. eta vs tors. theta energy: -48.605 Dist. restrs. and SS energy: 0.276 (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: 1 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -533.662157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.662157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.926904 (E_RNA) where: Base-Base interactions energy: -402.617 where: short stacking energy: -152.017 Base-Backbone interact. energy: -0.002 local terms energy: -131.307210 where: bonds (distance) C4'-P energy: -24.858 bonds (distance) P-C4' energy: -20.882 flat angles C4'-P-C4' energy: -23.321 flat angles P-C4'-P energy: -15.700 tors. eta vs tors. theta energy: -46.546 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -468.452194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.452194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.511571 (E_RNA) where: Base-Base interactions energy: -371.688 where: short stacking energy: -146.543 Base-Backbone interact. energy: 1.182 local terms energy: -128.005377 where: bonds (distance) C4'-P energy: -12.535 bonds (distance) P-C4' energy: -22.594 flat angles C4'-P-C4' energy: -26.951 flat angles P-C4'-P energy: -20.250 tors. eta vs tors. theta energy: -45.674 Dist. restrs. and SS energy: 30.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -596.349085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.349085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.565875 (E_RNA) where: Base-Base interactions energy: -432.150 where: short stacking energy: -168.318 Base-Backbone interact. energy: -0.001 local terms energy: -164.415346 where: bonds (distance) C4'-P energy: -25.100 bonds (distance) P-C4' energy: -31.284 flat angles C4'-P-C4' energy: -30.609 flat angles P-C4'-P energy: -26.397 tors. eta vs tors. theta energy: -51.025 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: 4 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -595.977193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.977193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.138437 (E_RNA) where: Base-Base interactions energy: -437.392 where: short stacking energy: -169.671 Base-Backbone interact. energy: -0.001 local terms energy: -158.745819 where: bonds (distance) C4'-P energy: -20.353 bonds (distance) P-C4' energy: -29.840 flat angles C4'-P-C4' energy: -30.131 flat angles P-C4'-P energy: -27.127 tors. eta vs tors. theta energy: -51.295 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -586.618924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.618924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.854238 (E_RNA) where: Base-Base interactions energy: -431.343 where: short stacking energy: -166.860 Base-Backbone interact. energy: -0.001 local terms energy: -155.510368 where: bonds (distance) C4'-P energy: -30.754 bonds (distance) P-C4' energy: -20.576 flat angles C4'-P-C4' energy: -29.005 flat angles P-C4'-P energy: -26.012 tors. eta vs tors. theta energy: -49.164 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: 469 Temperature: 1.050000 Total energy: -584.982702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.982702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.198649 (E_RNA) where: Base-Base interactions energy: -427.177 where: short stacking energy: -163.198 Base-Backbone interact. energy: 0.343 local terms energy: -158.364595 where: bonds (distance) C4'-P energy: -24.007 bonds (distance) P-C4' energy: -30.076 flat angles C4'-P-C4' energy: -30.354 flat angles P-C4'-P energy: -23.301 tors. eta vs tors. theta energy: -50.627 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -570.809135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.809135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.328541 (E_RNA) where: Base-Base interactions energy: -416.121 where: short stacking energy: -160.762 Base-Backbone interact. energy: -0.002 local terms energy: -155.205192 where: bonds (distance) C4'-P energy: -23.322 bonds (distance) P-C4' energy: -29.173 flat angles C4'-P-C4' energy: -32.474 flat angles P-C4'-P energy: -20.144 tors. eta vs tors. theta energy: -50.093 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -547.269696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.269696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.487853 (E_RNA) where: Base-Base interactions energy: -409.677 where: short stacking energy: -155.586 Base-Backbone interact. energy: -0.006 local terms energy: -137.804917 where: bonds (distance) C4'-P energy: -19.902 bonds (distance) P-C4' energy: -20.077 flat angles C4'-P-C4' energy: -27.958 flat angles P-C4'-P energy: -22.649 tors. eta vs tors. theta energy: -47.219 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: 8 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -545.817030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.817030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.748033 (E_RNA) where: Base-Base interactions energy: -397.839 where: short stacking energy: -155.116 Base-Backbone interact. energy: -0.001 local terms energy: -148.908417 where: bonds (distance) C4'-P energy: -23.031 bonds (distance) P-C4' energy: -28.038 flat angles C4'-P-C4' energy: -27.868 flat angles P-C4'-P energy: -20.366 tors. eta vs tors. theta energy: -49.604 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -532.475538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.475538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.767761 (E_RNA) where: Base-Base interactions energy: -403.472 where: short stacking energy: -152.214 Base-Backbone interact. energy: -0.046 local terms energy: -129.249161 where: bonds (distance) C4'-P energy: -22.645 bonds (distance) P-C4' energy: -9.800 flat angles C4'-P-C4' energy: -28.029 flat angles P-C4'-P energy: -22.518 tors. eta vs tors. theta energy: -46.258 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -536.139883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.139883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.672649 (E_RNA) where: Base-Base interactions energy: -399.241 where: short stacking energy: -154.144 Base-Backbone interact. energy: -0.002 local terms energy: -137.429553 where: bonds (distance) C4'-P energy: -21.354 bonds (distance) P-C4' energy: -21.944 flat angles C4'-P-C4' energy: -27.080 flat angles P-C4'-P energy: -19.297 tors. eta vs tors. theta energy: -47.755 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -451.748885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.748885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.133855 (E_RNA) where: Base-Base interactions energy: -338.962 where: short stacking energy: -130.093 Base-Backbone interact. energy: 2.267 local terms energy: -139.439281 where: bonds (distance) C4'-P energy: -20.146 bonds (distance) P-C4' energy: -21.168 flat angles C4'-P-C4' energy: -31.164 flat angles P-C4'-P energy: -22.435 tors. eta vs tors. theta energy: -44.526 Dist. restrs. and SS energy: 24.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -594.599534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.599534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.654139 (E_RNA) where: Base-Base interactions energy: -428.275 where: short stacking energy: -162.256 Base-Backbone interact. energy: -0.001 local terms energy: -166.378018 where: bonds (distance) C4'-P energy: -27.883 bonds (distance) P-C4' energy: -27.768 flat angles C4'-P-C4' energy: -33.329 flat angles P-C4'-P energy: -25.598 tors. eta vs tors. theta energy: -51.800 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: 4 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -590.490846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.490846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.769942 (E_RNA) where: Base-Base interactions energy: -431.653 where: short stacking energy: -162.406 Base-Backbone interact. energy: -0.013 local terms energy: -159.104308 where: bonds (distance) C4'-P energy: -27.428 bonds (distance) P-C4' energy: -30.406 flat angles C4'-P-C4' energy: -30.917 flat angles P-C4'-P energy: -20.312 tors. eta vs tors. theta energy: -50.042 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -592.604869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.604869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.769111 (E_RNA) where: Base-Base interactions energy: -424.368 where: short stacking energy: -162.879 Base-Backbone interact. energy: -0.007 local terms energy: -168.394343 where: bonds (distance) C4'-P energy: -29.771 bonds (distance) P-C4' energy: -31.881 flat angles C4'-P-C4' energy: -34.271 flat angles P-C4'-P energy: -22.164 tors. eta vs tors. theta energy: -50.306 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: 6 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -580.371618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.371618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.840753 (E_RNA) where: Base-Base interactions energy: -422.150 where: short stacking energy: -162.838 Base-Backbone interact. energy: -0.005 local terms energy: -158.685910 where: bonds (distance) C4'-P energy: -29.088 bonds (distance) P-C4' energy: -28.729 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -20.353 tors. eta vs tors. theta energy: -49.523 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -571.130754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.130754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.495898 (E_RNA) where: Base-Base interactions energy: -411.655 where: short stacking energy: -155.653 Base-Backbone interact. energy: -0.001 local terms energy: -159.840234 where: bonds (distance) C4'-P energy: -28.569 bonds (distance) P-C4' energy: -27.934 flat angles C4'-P-C4' energy: -30.705 flat angles P-C4'-P energy: -23.653 tors. eta vs tors. theta energy: -48.979 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: 7 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -553.754716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.754716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.324579 (E_RNA) where: Base-Base interactions energy: -413.578 where: short stacking energy: -151.961 Base-Backbone interact. energy: -0.009 local terms energy: -141.421327 where: bonds (distance) C4'-P energy: -21.299 bonds (distance) P-C4' energy: -27.542 flat angles C4'-P-C4' energy: -27.233 flat angles P-C4'-P energy: -19.287 tors. eta vs tors. theta energy: -46.061 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.683 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -557.033145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.033145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.754607 (E_RNA) where: Base-Base interactions energy: -399.664 where: short stacking energy: -148.764 Base-Backbone interact. energy: -0.289 local terms energy: -157.801188 where: bonds (distance) C4'-P energy: -23.058 bonds (distance) P-C4' energy: -29.347 flat angles C4'-P-C4' energy: -30.951 flat angles P-C4'-P energy: -24.267 tors. eta vs tors. theta energy: -50.177 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -531.299994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.299994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.733732 (E_RNA) where: Base-Base interactions energy: -400.314 where: short stacking energy: -150.042 Base-Backbone interact. energy: -0.045 local terms energy: -131.374762 where: bonds (distance) C4'-P energy: -24.902 bonds (distance) P-C4' energy: -19.875 flat angles C4'-P-C4' energy: -25.427 flat angles P-C4'-P energy: -14.438 tors. eta vs tors. theta energy: -46.733 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: 2 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -560.236603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.236603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.339391 (E_RNA) where: Base-Base interactions energy: -411.489 where: short stacking energy: -153.632 Base-Backbone interact. energy: -0.001 local terms energy: -148.945645 where: bonds (distance) C4'-P energy: -22.637 bonds (distance) P-C4' energy: -28.776 flat angles C4'-P-C4' energy: -28.501 flat angles P-C4'-P energy: -23.300 tors. eta vs tors. theta energy: -45.731 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -463.337286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.337286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.401782 (E_RNA) where: Base-Base interactions energy: -354.677 where: short stacking energy: -143.824 Base-Backbone interact. energy: -0.218 local terms energy: -134.507171 where: bonds (distance) C4'-P energy: -30.952 bonds (distance) P-C4' energy: -18.578 flat angles C4'-P-C4' energy: -27.728 flat angles P-C4'-P energy: -14.083 tors. eta vs tors. theta energy: -43.166 Dist. restrs. and SS energy: 26.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -599.977115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.977115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.178271 (E_RNA) where: Base-Base interactions energy: -431.452 where: short stacking energy: -166.640 Base-Backbone interact. energy: -0.159 local terms energy: -168.567663 where: bonds (distance) C4'-P energy: -27.863 bonds (distance) P-C4' energy: -31.062 flat angles C4'-P-C4' energy: -33.852 flat angles P-C4'-P energy: -25.302 tors. eta vs tors. theta energy: -50.488 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -593.918269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.918269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.103036 (E_RNA) where: Base-Base interactions energy: -431.137 where: short stacking energy: -167.705 Base-Backbone interact. energy: -0.003 local terms energy: -162.963816 where: bonds (distance) C4'-P energy: -29.579 bonds (distance) P-C4' energy: -28.898 flat angles C4'-P-C4' energy: -29.885 flat angles P-C4'-P energy: -22.749 tors. eta vs tors. theta energy: -51.852 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: 5 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -603.208193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.208193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.491917 (E_RNA) where: Base-Base interactions energy: -424.753 where: short stacking energy: -166.584 Base-Backbone interact. energy: -0.001 local terms energy: -178.738753 where: bonds (distance) C4'-P energy: -32.987 bonds (distance) P-C4' energy: -32.352 flat angles C4'-P-C4' energy: -35.883 flat angles P-C4'-P energy: -24.516 tors. eta vs tors. theta energy: -53.001 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -586.631119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.631119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.929470 (E_RNA) where: Base-Base interactions energy: -421.940 where: short stacking energy: -165.538 Base-Backbone interact. energy: -0.238 local terms energy: -164.751224 where: bonds (distance) C4'-P energy: -28.185 bonds (distance) P-C4' energy: -26.795 flat angles C4'-P-C4' energy: -31.403 flat angles P-C4'-P energy: -25.496 tors. eta vs tors. theta energy: -52.872 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: 6 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -570.148822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.148822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.320888 (E_RNA) where: Base-Base interactions energy: -415.011 where: short stacking energy: -158.659 Base-Backbone interact. energy: -0.003 local terms energy: -155.306960 where: bonds (distance) C4'-P energy: -23.642 bonds (distance) P-C4' energy: -26.249 flat angles C4'-P-C4' energy: -32.721 flat angles P-C4'-P energy: -22.159 tors. eta vs tors. theta energy: -50.536 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -561.731933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.731933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.206223 (E_RNA) where: Base-Base interactions energy: -410.568 where: short stacking energy: -159.014 Base-Backbone interact. energy: -0.001 local terms energy: -151.637397 where: bonds (distance) C4'-P energy: -28.695 bonds (distance) P-C4' energy: -24.190 flat angles C4'-P-C4' energy: -31.222 flat angles P-C4'-P energy: -17.178 tors. eta vs tors. theta energy: -50.351 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: 471 Temperature: 1.200000 Total energy: -543.788943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.788943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.087535 (E_RNA) where: Base-Base interactions energy: -393.404 where: short stacking energy: -147.711 Base-Backbone interact. energy: -0.250 local terms energy: -150.433220 where: bonds (distance) C4'-P energy: -29.799 bonds (distance) P-C4' energy: -29.599 flat angles C4'-P-C4' energy: -25.645 flat angles P-C4'-P energy: -18.702 tors. eta vs tors. theta energy: -46.687 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: 2 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -547.476336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.476336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.253643 (E_RNA) where: Base-Base interactions energy: -404.785 where: short stacking energy: -157.395 Base-Backbone interact. energy: -0.004 local terms energy: -143.467581 where: bonds (distance) C4'-P energy: -15.980 bonds (distance) P-C4' energy: -24.923 flat angles C4'-P-C4' energy: -30.923 flat angles P-C4'-P energy: -21.680 tors. eta vs tors. theta energy: -49.961 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -535.514980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.514980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.482091 (E_RNA) where: Base-Base interactions energy: -408.359 where: short stacking energy: -158.932 Base-Backbone interact. energy: -0.001 local terms energy: -128.122252 where: bonds (distance) C4'-P energy: -15.633 bonds (distance) P-C4' energy: -11.954 flat angles C4'-P-C4' energy: -28.056 flat angles P-C4'-P energy: -22.199 tors. eta vs tors. theta energy: -50.281 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -483.895349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.895349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.813904 (E_RNA) where: Base-Base interactions energy: -367.826 where: short stacking energy: -140.150 Base-Backbone interact. energy: -0.211 local terms energy: -143.785268 where: bonds (distance) C4'-P energy: -21.680 bonds (distance) P-C4' energy: -23.598 flat angles C4'-P-C4' energy: -33.310 flat angles P-C4'-P energy: -19.537 tors. eta vs tors. theta energy: -45.660 Dist. restrs. and SS energy: 27.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -601.512611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.512611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.681913 (E_RNA) where: Base-Base interactions energy: -436.550 where: short stacking energy: -169.875 Base-Backbone interact. energy: -0.003 local terms energy: -165.128501 where: bonds (distance) C4'-P energy: -24.905 bonds (distance) P-C4' energy: -32.107 flat angles C4'-P-C4' energy: -33.090 flat angles P-C4'-P energy: -23.327 tors. eta vs tors. theta energy: -51.700 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -604.307105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.307105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.425542 (E_RNA) where: Base-Base interactions energy: -434.368 where: short stacking energy: -168.776 Base-Backbone interact. energy: -0.000 local terms energy: -170.057102 where: bonds (distance) C4'-P energy: -27.755 bonds (distance) P-C4' energy: -33.260 flat angles C4'-P-C4' energy: -32.541 flat angles P-C4'-P energy: -25.735 tors. eta vs tors. theta energy: -50.767 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -585.742639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.742639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.033844 (E_RNA) where: Base-Base interactions energy: -432.247 where: short stacking energy: -169.146 Base-Backbone interact. energy: -0.002 local terms energy: -153.784550 where: bonds (distance) C4'-P energy: -18.510 bonds (distance) P-C4' energy: -26.902 flat angles C4'-P-C4' energy: -34.147 flat angles P-C4'-P energy: -22.559 tors. eta vs tors. theta energy: -51.667 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -583.399316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.399316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.819866 (E_RNA) where: Base-Base interactions energy: -422.953 where: short stacking energy: -160.759 Base-Backbone interact. energy: -0.001 local terms energy: -160.865775 where: bonds (distance) C4'-P energy: -27.098 bonds (distance) P-C4' energy: -28.957 flat angles C4'-P-C4' energy: -31.774 flat angles P-C4'-P energy: -22.146 tors. eta vs tors. theta energy: -50.891 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -570.988825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.988825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.246845 (E_RNA) where: Base-Base interactions energy: -421.243 where: short stacking energy: -161.668 Base-Backbone interact. energy: -0.005 local terms energy: -151.646161 where: bonds (distance) C4'-P energy: -20.877 bonds (distance) P-C4' energy: -25.279 flat angles C4'-P-C4' energy: -31.120 flat angles P-C4'-P energy: -22.830 tors. eta vs tors. theta energy: -51.540 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.647 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -558.446295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.446295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.807002 (E_RNA) where: Base-Base interactions energy: -421.206 where: short stacking energy: -162.419 Base-Backbone interact. energy: -0.043 local terms energy: -137.557658 where: bonds (distance) C4'-P energy: -14.900 bonds (distance) P-C4' energy: -22.450 flat angles C4'-P-C4' energy: -31.782 flat angles P-C4'-P energy: -21.671 tors. eta vs tors. theta energy: -46.755 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -537.207457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.207457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.431637 (E_RNA) where: Base-Base interactions energy: -393.166 where: short stacking energy: -146.180 Base-Backbone interact. energy: -0.003 local terms energy: -144.408915 where: bonds (distance) C4'-P energy: -17.100 bonds (distance) P-C4' energy: -23.560 flat angles C4'-P-C4' energy: -29.769 flat angles P-C4'-P energy: -24.268 tors. eta vs tors. theta energy: -49.712 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -533.849266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.849266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.435663 (E_RNA) where: Base-Base interactions energy: -390.712 where: short stacking energy: -152.937 Base-Backbone interact. energy: -0.009 local terms energy: -147.442643 where: bonds (distance) C4'-P energy: -22.406 bonds (distance) P-C4' energy: -25.932 flat angles C4'-P-C4' energy: -30.496 flat angles P-C4'-P energy: -23.576 tors. eta vs tors. theta energy: -45.034 Dist. restrs. and SS energy: 3.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.728 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -542.281909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.281909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.669855 (E_RNA) where: Base-Base interactions energy: -401.572 where: short stacking energy: -152.236 Base-Backbone interact. energy: -0.002 local terms energy: -141.095735 where: bonds (distance) C4'-P energy: -16.325 bonds (distance) P-C4' energy: -26.753 flat angles C4'-P-C4' energy: -29.927 flat angles P-C4'-P energy: -20.599 tors. eta vs tors. theta energy: -47.491 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -482.074472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.074472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.613181 (E_RNA) where: Base-Base interactions energy: -360.286 where: short stacking energy: -146.899 Base-Backbone interact. energy: -0.756 local terms energy: -146.570523 where: bonds (distance) C4'-P energy: -24.414 bonds (distance) P-C4' energy: -20.139 flat angles C4'-P-C4' energy: -32.774 flat angles P-C4'-P energy: -26.083 tors. eta vs tors. theta energy: -43.161 Dist. restrs. and SS energy: 25.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -591.680757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.680757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.176342 (E_RNA) where: Base-Base interactions energy: -425.448 where: short stacking energy: -168.931 Base-Backbone interact. energy: -0.001 local terms energy: -167.359953 where: bonds (distance) C4'-P energy: -28.868 bonds (distance) P-C4' energy: -31.123 flat angles C4'-P-C4' energy: -31.407 flat angles P-C4'-P energy: -26.163 tors. eta vs tors. theta energy: -49.799 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.632 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -590.945350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.945350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.176484 (E_RNA) where: Base-Base interactions energy: -428.795 where: short stacking energy: -163.844 Base-Backbone interact. energy: -0.005 local terms energy: -162.376596 where: bonds (distance) C4'-P energy: -31.638 bonds (distance) P-C4' energy: -23.467 flat angles C4'-P-C4' energy: -30.348 flat angles P-C4'-P energy: -28.029 tors. eta vs tors. theta energy: -48.894 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -587.373492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.373492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.680241 (E_RNA) where: Base-Base interactions energy: -418.964 where: short stacking energy: -159.483 Base-Backbone interact. energy: -0.007 local terms energy: -168.709201 where: bonds (distance) C4'-P energy: -27.986 bonds (distance) P-C4' energy: -27.941 flat angles C4'-P-C4' energy: -36.158 flat angles P-C4'-P energy: -25.816 tors. eta vs tors. theta energy: -50.808 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -585.873364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.873364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.399705 (E_RNA) where: Base-Base interactions energy: -423.596 where: short stacking energy: -160.632 Base-Backbone interact. energy: -0.123 local terms energy: -163.176399 where: bonds (distance) C4'-P energy: -26.637 bonds (distance) P-C4' energy: -25.863 flat angles C4'-P-C4' energy: -31.897 flat angles P-C4'-P energy: -26.576 tors. eta vs tors. theta energy: -52.204 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.496 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -574.963561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.963561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.275251 (E_RNA) where: Base-Base interactions energy: -419.928 where: short stacking energy: -163.824 Base-Backbone interact. energy: -0.012 local terms energy: -155.335256 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -25.804 flat angles C4'-P-C4' energy: -29.660 flat angles P-C4'-P energy: -25.671 tors. eta vs tors. theta energy: -47.958 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -547.511331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.511331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.682808 (E_RNA) where: Base-Base interactions energy: -412.587 where: short stacking energy: -155.779 Base-Backbone interact. energy: -0.002 local terms energy: -135.094277 where: bonds (distance) C4'-P energy: -27.058 bonds (distance) P-C4' energy: -23.514 flat angles C4'-P-C4' energy: -22.109 flat angles P-C4'-P energy: -16.776 tors. eta vs tors. theta energy: -45.638 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: 2 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -553.652719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.652719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.225986 (E_RNA) where: Base-Base interactions energy: -401.855 where: short stacking energy: -149.078 Base-Backbone interact. energy: -0.002 local terms energy: -152.368622 where: bonds (distance) C4'-P energy: -24.112 bonds (distance) P-C4' energy: -29.287 flat angles C4'-P-C4' energy: -30.869 flat angles P-C4'-P energy: -21.393 tors. eta vs tors. theta energy: -46.706 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -538.448638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.448638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.722744 (E_RNA) where: Base-Base interactions energy: -390.881 where: short stacking energy: -155.447 Base-Backbone interact. energy: -0.004 local terms energy: -148.837740 where: bonds (distance) C4'-P energy: -20.064 bonds (distance) P-C4' energy: -24.797 flat angles C4'-P-C4' energy: -32.922 flat angles P-C4'-P energy: -23.003 tors. eta vs tors. theta energy: -48.051 Dist. restrs. and SS energy: 1.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -525.925311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.925311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.477602 (E_RNA) where: Base-Base interactions energy: -395.229 where: short stacking energy: -151.592 Base-Backbone interact. energy: -0.174 local terms energy: -132.602141 where: bonds (distance) C4'-P energy: -18.682 bonds (distance) P-C4' energy: -18.079 flat angles C4'-P-C4' energy: -28.709 flat angles P-C4'-P energy: -19.408 tors. eta vs tors. theta energy: -47.725 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.528 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -485.931666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.931666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.505592 (E_RNA) where: Base-Base interactions energy: -374.118 where: short stacking energy: -139.646 Base-Backbone interact. energy: -0.605 local terms energy: -139.228606 where: bonds (distance) C4'-P energy: -23.836 bonds (distance) P-C4' energy: -28.268 flat angles C4'-P-C4' energy: -24.803 flat angles P-C4'-P energy: -18.599 tors. eta vs tors. theta energy: -43.723 Dist. restrs. and SS energy: 26.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.447 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -602.195803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.195803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.448024 (E_RNA) where: Base-Base interactions energy: -433.094 where: short stacking energy: -165.828 Base-Backbone interact. energy: -0.000 local terms energy: -169.353560 where: bonds (distance) C4'-P energy: -28.856 bonds (distance) P-C4' energy: -29.795 flat angles C4'-P-C4' energy: -33.064 flat angles P-C4'-P energy: -26.733 tors. eta vs tors. theta energy: -50.905 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: 4 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -590.227078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.227078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.378435 (E_RNA) where: Base-Base interactions energy: -421.777 where: short stacking energy: -160.406 Base-Backbone interact. energy: -0.217 local terms energy: -168.456441 where: bonds (distance) C4'-P energy: -29.452 bonds (distance) P-C4' energy: -28.897 flat angles C4'-P-C4' energy: -32.380 flat angles P-C4'-P energy: -26.139 tors. eta vs tors. theta energy: -51.587 Dist. restrs. and SS energy: 0.151 (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: 6 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -585.592148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.592148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.080162 (E_RNA) where: Base-Base interactions energy: -427.438 where: short stacking energy: -163.387 Base-Backbone interact. energy: -0.002 local terms energy: -158.654246 where: bonds (distance) C4'-P energy: -26.231 bonds (distance) P-C4' energy: -29.718 flat angles C4'-P-C4' energy: -34.899 flat angles P-C4'-P energy: -16.822 tors. eta vs tors. theta energy: -50.984 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -573.770036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.770036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.216446 (E_RNA) where: Base-Base interactions energy: -410.896 where: short stacking energy: -155.557 Base-Backbone interact. energy: -0.126 local terms energy: -163.194228 where: bonds (distance) C4'-P energy: -29.572 bonds (distance) P-C4' energy: -33.582 flat angles C4'-P-C4' energy: -28.433 flat angles P-C4'-P energy: -23.316 tors. eta vs tors. theta energy: -48.291 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: 8 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -559.842512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.842512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.842512 (E_RNA) where: Base-Base interactions energy: -417.772 where: short stacking energy: -153.143 Base-Backbone interact. energy: -0.005 local terms energy: -142.065570 where: bonds (distance) C4'-P energy: -25.144 bonds (distance) P-C4' energy: -21.881 flat angles C4'-P-C4' energy: -27.880 flat angles P-C4'-P energy: -21.471 tors. eta vs tors. theta energy: -45.690 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -565.561213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.561213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.868442 (E_RNA) where: Base-Base interactions energy: -412.103 where: short stacking energy: -156.829 Base-Backbone interact. energy: -0.009 local terms energy: -153.756330 where: bonds (distance) C4'-P energy: -25.423 bonds (distance) P-C4' energy: -25.353 flat angles C4'-P-C4' energy: -29.271 flat angles P-C4'-P energy: -24.282 tors. eta vs tors. theta energy: -49.428 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: 2 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -567.606247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.606247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.701741 (E_RNA) where: Base-Base interactions energy: -412.110 where: short stacking energy: -156.590 Base-Backbone interact. energy: -0.002 local terms energy: -155.590167 where: bonds (distance) C4'-P energy: -20.521 bonds (distance) P-C4' energy: -24.649 flat angles C4'-P-C4' energy: -33.420 flat angles P-C4'-P energy: -27.198 tors. eta vs tors. theta energy: -49.803 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: 1 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -548.571123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.571123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.677577 (E_RNA) where: Base-Base interactions energy: -407.578 where: short stacking energy: -152.365 Base-Backbone interact. energy: -0.006 local terms energy: -141.093376 where: bonds (distance) C4'-P energy: -20.301 bonds (distance) P-C4' energy: -26.932 flat angles C4'-P-C4' energy: -23.819 flat angles P-C4'-P energy: -19.648 tors. eta vs tors. theta energy: -50.393 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -539.864119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.864119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.764734 (E_RNA) where: Base-Base interactions energy: -389.824 where: short stacking energy: -152.730 Base-Backbone interact. energy: -0.002 local terms energy: -150.938718 where: bonds (distance) C4'-P energy: -24.551 bonds (distance) P-C4' energy: -25.285 flat angles C4'-P-C4' energy: -26.247 flat angles P-C4'-P energy: -24.311 tors. eta vs tors. theta energy: -50.545 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -469.460565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.460565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.345281 (E_RNA) where: Base-Base interactions energy: -368.147 where: short stacking energy: -147.870 Base-Backbone interact. energy: 0.020 local terms energy: -127.217852 where: bonds (distance) C4'-P energy: -15.340 bonds (distance) P-C4' energy: -23.014 flat angles C4'-P-C4' energy: -24.372 flat angles P-C4'-P energy: -18.220 tors. eta vs tors. theta energy: -46.272 Dist. restrs. and SS energy: 25.885 (S_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: 475 Temperature: 0.900000 Total energy: -603.427372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.427372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.892285 (E_RNA) where: Base-Base interactions energy: -430.104 where: short stacking energy: -166.761 Base-Backbone interact. energy: -0.000 local terms energy: -173.787614 where: bonds (distance) C4'-P energy: -30.218 bonds (distance) P-C4' energy: -31.254 flat angles C4'-P-C4' energy: -33.697 flat angles P-C4'-P energy: -27.010 tors. eta vs tors. theta energy: -51.610 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: 6 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -591.753475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.753475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.245540 (E_RNA) where: Base-Base interactions energy: -430.626 where: short stacking energy: -167.682 Base-Backbone interact. energy: -0.001 local terms energy: -161.617925 where: bonds (distance) C4'-P energy: -25.010 bonds (distance) P-C4' energy: -29.145 flat angles C4'-P-C4' energy: -33.925 flat angles P-C4'-P energy: -24.034 tors. eta vs tors. theta energy: -49.504 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -585.996936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.996936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.269881 (E_RNA) where: Base-Base interactions energy: -422.823 where: short stacking energy: -158.773 Base-Backbone interact. energy: -0.239 local terms energy: -163.559627 where: bonds (distance) C4'-P energy: -27.290 bonds (distance) P-C4' energy: -25.269 flat angles C4'-P-C4' energy: -34.778 flat angles P-C4'-P energy: -25.230 tors. eta vs tors. theta energy: -50.992 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.351 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -578.549109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.549109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.755001 (E_RNA) where: Base-Base interactions energy: -426.008 where: short stacking energy: -161.834 Base-Backbone interact. energy: 0.030 local terms energy: -153.238699 where: bonds (distance) C4'-P energy: -23.113 bonds (distance) P-C4' energy: -26.579 flat angles C4'-P-C4' energy: -28.052 flat angles P-C4'-P energy: -24.736 tors. eta vs tors. theta energy: -50.759 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.462 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -564.920056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.920056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.141635 (E_RNA) where: Base-Base interactions energy: -416.196 where: short stacking energy: -159.048 Base-Backbone interact. energy: -0.205 local terms energy: -148.741012 where: bonds (distance) C4'-P energy: -26.457 bonds (distance) P-C4' energy: -27.392 flat angles C4'-P-C4' energy: -30.238 flat angles P-C4'-P energy: -19.209 tors. eta vs tors. theta energy: -45.444 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -569.770524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.770524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.155491 (E_RNA) where: Base-Base interactions energy: -415.596 where: short stacking energy: -156.000 Base-Backbone interact. energy: -0.001 local terms energy: -154.558142 where: bonds (distance) C4'-P energy: -29.592 bonds (distance) P-C4' energy: -30.436 flat angles C4'-P-C4' energy: -25.254 flat angles P-C4'-P energy: -22.823 tors. eta vs tors. theta energy: -46.455 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: 5 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -547.064147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.064147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.622726 (E_RNA) where: Base-Base interactions energy: -393.063 where: short stacking energy: -157.258 Base-Backbone interact. energy: -0.005 local terms energy: -156.554752 where: bonds (distance) C4'-P energy: -25.423 bonds (distance) P-C4' energy: -28.533 flat angles C4'-P-C4' energy: -31.998 flat angles P-C4'-P energy: -22.326 tors. eta vs tors. theta energy: -48.274 Dist. restrs. and SS energy: 2.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -541.541396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.541396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.757258 (E_RNA) where: Base-Base interactions energy: -389.384 where: short stacking energy: -147.983 Base-Backbone interact. energy: 1.792 local terms energy: -154.164971 where: bonds (distance) C4'-P energy: -21.204 bonds (distance) P-C4' energy: -31.078 flat angles C4'-P-C4' energy: -30.735 flat angles P-C4'-P energy: -19.130 tors. eta vs tors. theta energy: -52.017 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: 475 Temperature: 1.300000 Total energy: -537.467721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.467721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.727799 (E_RNA) where: Base-Base interactions energy: -390.453 where: short stacking energy: -149.370 Base-Backbone interact. energy: -0.006 local terms energy: -147.268644 where: bonds (distance) C4'-P energy: -24.135 bonds (distance) P-C4' energy: -22.909 flat angles C4'-P-C4' energy: -29.762 flat angles P-C4'-P energy: -22.257 tors. eta vs tors. theta energy: -48.206 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -430.456068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.456068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.186951 (E_RNA) where: Base-Base interactions energy: -347.114 where: short stacking energy: -138.682 Base-Backbone interact. energy: -0.242 local terms energy: -116.676084 where: bonds (distance) C4'-P energy: -12.190 bonds (distance) P-C4' energy: -22.582 flat angles C4'-P-C4' energy: -28.373 flat angles P-C4'-P energy: -12.259 tors. eta vs tors. theta energy: -41.273 Dist. restrs. and SS energy: 32.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.845 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -597.435807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.435807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.643780 (E_RNA) where: Base-Base interactions energy: -435.093 where: short stacking energy: -168.217 Base-Backbone interact. energy: -0.001 local terms energy: -162.549324 where: bonds (distance) C4'-P energy: -27.533 bonds (distance) P-C4' energy: -31.041 flat angles C4'-P-C4' energy: -29.364 flat angles P-C4'-P energy: -25.034 tors. eta vs tors. theta energy: -49.577 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -591.444983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.444983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.481766 (E_RNA) where: Base-Base interactions energy: -429.636 where: short stacking energy: -159.113 Base-Backbone interact. energy: -0.004 local terms energy: -161.842291 where: bonds (distance) C4'-P energy: -26.766 bonds (distance) P-C4' energy: -29.821 flat angles C4'-P-C4' energy: -30.780 flat angles P-C4'-P energy: -24.236 tors. eta vs tors. theta energy: -50.239 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -593.933458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.933458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.717630 (E_RNA) where: Base-Base interactions energy: -431.165 where: short stacking energy: -165.270 Base-Backbone interact. energy: -0.292 local terms energy: -163.260523 where: bonds (distance) C4'-P energy: -27.642 bonds (distance) P-C4' energy: -31.604 flat angles C4'-P-C4' energy: -31.703 flat angles P-C4'-P energy: -21.958 tors. eta vs tors. theta energy: -50.353 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -578.370540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.370540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.524986 (E_RNA) where: Base-Base interactions energy: -424.002 where: short stacking energy: -165.414 Base-Backbone interact. energy: -0.002 local terms energy: -154.521400 where: bonds (distance) C4'-P energy: -23.364 bonds (distance) P-C4' energy: -23.587 flat angles C4'-P-C4' energy: -33.302 flat angles P-C4'-P energy: -23.505 tors. eta vs tors. theta energy: -50.764 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: 10 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -580.554648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.554648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.852247 (E_RNA) where: Base-Base interactions energy: -418.513 where: short stacking energy: -163.249 Base-Backbone interact. energy: -0.002 local terms energy: -162.337324 where: bonds (distance) C4'-P energy: -31.783 bonds (distance) P-C4' energy: -25.346 flat angles C4'-P-C4' energy: -34.262 flat angles P-C4'-P energy: -19.829 tors. eta vs tors. theta energy: -51.117 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -574.845421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.845421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.225070 (E_RNA) where: Base-Base interactions energy: -417.686 where: short stacking energy: -160.314 Base-Backbone interact. energy: -0.000 local terms energy: -157.538442 where: bonds (distance) C4'-P energy: -28.150 bonds (distance) P-C4' energy: -27.239 flat angles C4'-P-C4' energy: -32.789 flat angles P-C4'-P energy: -18.886 tors. eta vs tors. theta energy: -50.474 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: 7 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -557.076278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.076278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.239883 (E_RNA) where: Base-Base interactions energy: -413.137 where: short stacking energy: -158.446 Base-Backbone interact. energy: -0.248 local terms energy: -144.422228 where: bonds (distance) C4'-P energy: -13.842 bonds (distance) P-C4' energy: -25.378 flat angles C4'-P-C4' energy: -30.498 flat angles P-C4'-P energy: -23.360 tors. eta vs tors. theta energy: -51.344 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.567 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -553.441414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.441414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.858406 (E_RNA) where: Base-Base interactions energy: -409.686 where: short stacking energy: -159.700 Base-Backbone interact. energy: -0.157 local terms energy: -144.015818 where: bonds (distance) C4'-P energy: -18.190 bonds (distance) P-C4' energy: -25.485 flat angles C4'-P-C4' energy: -29.693 flat angles P-C4'-P energy: -20.921 tors. eta vs tors. theta energy: -49.727 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: 1 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -543.216166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.216166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.873396 (E_RNA) where: Base-Base interactions energy: -401.701 where: short stacking energy: -159.236 Base-Backbone interact. energy: -0.004 local terms energy: -142.168405 where: bonds (distance) C4'-P energy: -17.823 bonds (distance) P-C4' energy: -23.047 flat angles C4'-P-C4' energy: -32.792 flat angles P-C4'-P energy: -19.287 tors. eta vs tors. theta energy: -49.219 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: 3 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -463.041552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.041552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.637674 (E_RNA) where: Base-Base interactions energy: -360.647 where: short stacking energy: -139.632 Base-Backbone interact. energy: 0.184 local terms energy: -126.174990 where: bonds (distance) C4'-P energy: -22.825 bonds (distance) P-C4' energy: -18.961 flat angles C4'-P-C4' energy: -24.904 flat angles P-C4'-P energy: -15.482 tors. eta vs tors. theta energy: -44.004 Dist. restrs. and SS energy: 23.596 (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: 6 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -603.089885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.089885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.371434 (E_RNA) where: Base-Base interactions energy: -433.411 where: short stacking energy: -168.532 Base-Backbone interact. energy: -0.001 local terms energy: -170.086531 where: bonds (distance) C4'-P energy: -29.860 bonds (distance) P-C4' energy: -30.290 flat angles C4'-P-C4' energy: -33.386 flat angles P-C4'-P energy: -24.015 tors. eta vs tors. theta energy: -52.536 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -605.968591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.968591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.158055 (E_RNA) where: Base-Base interactions energy: -430.619 where: short stacking energy: -163.729 Base-Backbone interact. energy: -0.014 local terms energy: -175.524340 where: bonds (distance) C4'-P energy: -31.055 bonds (distance) P-C4' energy: -34.093 flat angles C4'-P-C4' energy: -34.032 flat angles P-C4'-P energy: -25.095 tors. eta vs tors. theta energy: -51.250 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: 477 Temperature: 1.000000 Total energy: -584.144983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.144983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.861365 (E_RNA) where: Base-Base interactions energy: -419.562 where: short stacking energy: -158.792 Base-Backbone interact. energy: -0.000 local terms energy: -165.298757 where: bonds (distance) C4'-P energy: -24.547 bonds (distance) P-C4' energy: -32.386 flat angles C4'-P-C4' energy: -32.390 flat angles P-C4'-P energy: -25.220 tors. eta vs tors. theta energy: -50.756 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -577.287857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.287857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.673002 (E_RNA) where: Base-Base interactions energy: -420.893 where: short stacking energy: -168.511 Base-Backbone interact. energy: -0.138 local terms energy: -156.642415 where: bonds (distance) C4'-P energy: -27.113 bonds (distance) P-C4' energy: -29.358 flat angles C4'-P-C4' energy: -31.158 flat angles P-C4'-P energy: -19.152 tors. eta vs tors. theta energy: -49.862 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -577.726256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.726256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.812381 (E_RNA) where: Base-Base interactions energy: -416.354 where: short stacking energy: -160.944 Base-Backbone interact. energy: -0.016 local terms energy: -161.441808 where: bonds (distance) C4'-P energy: -26.043 bonds (distance) P-C4' energy: -31.015 flat angles C4'-P-C4' energy: -30.680 flat angles P-C4'-P energy: -23.318 tors. eta vs tors. theta energy: -50.385 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -560.132393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.132393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.608671 (E_RNA) where: Base-Base interactions energy: -413.078 where: short stacking energy: -159.608 Base-Backbone interact. energy: -0.004 local terms energy: -148.191953 where: bonds (distance) C4'-P energy: -23.654 bonds (distance) P-C4' energy: -20.236 flat angles C4'-P-C4' energy: -33.337 flat angles P-C4'-P energy: -19.491 tors. eta vs tors. theta energy: -51.473 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.665 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -555.606846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.606846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.026951 (E_RNA) where: Base-Base interactions energy: -405.415 where: short stacking energy: -159.804 Base-Backbone interact. energy: -0.239 local terms energy: -152.071560 where: bonds (distance) C4'-P energy: -27.946 bonds (distance) P-C4' energy: -21.420 flat angles C4'-P-C4' energy: -31.471 flat angles P-C4'-P energy: -22.533 tors. eta vs tors. theta energy: -48.703 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.698 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -530.712624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.712624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.402267 (E_RNA) where: Base-Base interactions energy: -396.770 where: short stacking energy: -147.481 Base-Backbone interact. energy: -0.323 local terms energy: -134.308961 where: bonds (distance) C4'-P energy: -20.533 bonds (distance) P-C4' energy: -17.602 flat angles C4'-P-C4' energy: -30.077 flat angles P-C4'-P energy: -18.397 tors. eta vs tors. theta energy: -47.699 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: 5 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -542.290065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.290065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.749602 (E_RNA) where: Base-Base interactions energy: -397.433 where: short stacking energy: -156.248 Base-Backbone interact. energy: -0.001 local terms energy: -145.314845 where: bonds (distance) C4'-P energy: -21.379 bonds (distance) P-C4' energy: -23.726 flat angles C4'-P-C4' energy: -32.046 flat angles P-C4'-P energy: -18.827 tors. eta vs tors. theta energy: -49.336 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: 10, replica: 3 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -491.831970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.831970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.800215 (E_RNA) where: Base-Base interactions energy: -369.105 where: short stacking energy: -157.712 Base-Backbone interact. energy: -0.330 local terms energy: -149.365191 where: bonds (distance) C4'-P energy: -24.006 bonds (distance) P-C4' energy: -23.099 flat angles C4'-P-C4' energy: -32.533 flat angles P-C4'-P energy: -22.344 tors. eta vs tors. theta energy: -47.383 Dist. restrs. and SS energy: 26.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -595.844431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.844431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.872720 (E_RNA) where: Base-Base interactions energy: -425.603 where: short stacking energy: -166.859 Base-Backbone interact. energy: -0.002 local terms energy: -171.539925 where: bonds (distance) C4'-P energy: -27.203 bonds (distance) P-C4' energy: -31.853 flat angles C4'-P-C4' energy: -33.290 flat angles P-C4'-P energy: -27.402 tors. eta vs tors. theta energy: -51.792 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.272 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -592.633671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.633671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.986822 (E_RNA) where: Base-Base interactions energy: -429.625 where: short stacking energy: -165.753 Base-Backbone interact. energy: -0.003 local terms energy: -163.359418 where: bonds (distance) C4'-P energy: -30.006 bonds (distance) P-C4' energy: -26.917 flat angles C4'-P-C4' energy: -32.787 flat angles P-C4'-P energy: -22.177 tors. eta vs tors. theta energy: -51.472 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: 10 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -593.510262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.510262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.697315 (E_RNA) where: Base-Base interactions energy: -429.418 where: short stacking energy: -164.838 Base-Backbone interact. energy: -0.000 local terms energy: -164.278848 where: bonds (distance) C4'-P energy: -27.137 bonds (distance) P-C4' energy: -28.416 flat angles C4'-P-C4' energy: -35.220 flat angles P-C4'-P energy: -24.364 tors. eta vs tors. theta energy: -49.142 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: 8 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -597.192359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.192359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.402875 (E_RNA) where: Base-Base interactions energy: -435.377 where: short stacking energy: -164.888 Base-Backbone interact. energy: -0.157 local terms energy: -161.869022 where: bonds (distance) C4'-P energy: -19.579 bonds (distance) P-C4' energy: -35.559 flat angles C4'-P-C4' energy: -33.312 flat angles P-C4'-P energy: -23.248 tors. eta vs tors. theta energy: -50.171 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -564.029692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.029692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.763097 (E_RNA) where: Base-Base interactions energy: -405.615 where: short stacking energy: -151.917 Base-Backbone interact. energy: 0.218 local terms energy: -160.599398 where: bonds (distance) C4'-P energy: -26.069 bonds (distance) P-C4' energy: -28.189 flat angles C4'-P-C4' energy: -35.395 flat angles P-C4'-P energy: -20.167 tors. eta vs tors. theta energy: -50.779 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.233 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -565.341257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.341257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.575186 (E_RNA) where: Base-Base interactions energy: -408.443 where: short stacking energy: -151.887 Base-Backbone interact. energy: -0.003 local terms energy: -157.128784 where: bonds (distance) C4'-P energy: -22.124 bonds (distance) P-C4' energy: -29.971 flat angles C4'-P-C4' energy: -30.613 flat angles P-C4'-P energy: -24.522 tors. eta vs tors. theta energy: -49.898 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: 1 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -553.082315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.082315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.326679 (E_RNA) where: Base-Base interactions energy: -403.381 where: short stacking energy: -149.726 Base-Backbone interact. energy: -0.009 local terms energy: -149.936895 where: bonds (distance) C4'-P energy: -21.292 bonds (distance) P-C4' energy: -27.151 flat angles C4'-P-C4' energy: -33.085 flat angles P-C4'-P energy: -18.800 tors. eta vs tors. theta energy: -49.608 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: 2 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -546.557868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.557868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.097036 (E_RNA) where: Base-Base interactions energy: -410.521 where: short stacking energy: -154.755 Base-Backbone interact. energy: -0.241 local terms energy: -138.554851 where: bonds (distance) C4'-P energy: -17.848 bonds (distance) P-C4' energy: -18.466 flat angles C4'-P-C4' energy: -32.030 flat angles P-C4'-P energy: -22.486 tors. eta vs tors. theta energy: -47.725 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.220 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -545.215658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.215658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.787739 (E_RNA) where: Base-Base interactions energy: -404.145 where: short stacking energy: -156.219 Base-Backbone interact. energy: -0.002 local terms energy: -141.640217 where: bonds (distance) C4'-P energy: -24.563 bonds (distance) P-C4' energy: -12.965 flat angles C4'-P-C4' energy: -35.553 flat angles P-C4'-P energy: -21.421 tors. eta vs tors. theta energy: -47.138 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: 10, replica: 3 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -464.913671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.913671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.703679 (E_RNA) where: Base-Base interactions energy: -345.383 where: short stacking energy: -137.132 Base-Backbone interact. energy: -0.577 local terms energy: -144.744349 where: bonds (distance) C4'-P energy: -23.947 bonds (distance) P-C4' energy: -29.980 flat angles C4'-P-C4' energy: -27.683 flat angles P-C4'-P energy: -20.470 tors. eta vs tors. theta energy: -42.665 Dist. restrs. and SS energy: 25.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -590.935741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.935741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.165562 (E_RNA) where: Base-Base interactions energy: -429.327 where: short stacking energy: -164.517 Base-Backbone interact. energy: -0.004 local terms energy: -162.891283 where: bonds (distance) C4'-P energy: -28.835 bonds (distance) P-C4' energy: -31.269 flat angles C4'-P-C4' energy: -29.086 flat angles P-C4'-P energy: -25.651 tors. eta vs tors. theta energy: -48.050 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.057 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -590.325915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.325915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.723417 (E_RNA) where: Base-Base interactions energy: -419.484 where: short stacking energy: -159.169 Base-Backbone interact. energy: -0.053 local terms energy: -171.185924 where: bonds (distance) C4'-P energy: -31.803 bonds (distance) P-C4' energy: -29.600 flat angles C4'-P-C4' energy: -35.136 flat angles P-C4'-P energy: -22.232 tors. eta vs tors. theta energy: -52.416 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -589.800956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.800956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.872583 (E_RNA) where: Base-Base interactions energy: -424.075 where: short stacking energy: -162.029 Base-Backbone interact. energy: -0.002 local terms energy: -165.795826 where: bonds (distance) C4'-P energy: -27.444 bonds (distance) P-C4' energy: -31.466 flat angles C4'-P-C4' energy: -29.995 flat angles P-C4'-P energy: -27.854 tors. eta vs tors. theta energy: -49.037 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -579.669797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.669797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.784712 (E_RNA) where: Base-Base interactions energy: -425.408 where: short stacking energy: -159.222 Base-Backbone interact. energy: -0.005 local terms energy: -154.371211 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -29.084 flat angles C4'-P-C4' energy: -32.495 flat angles P-C4'-P energy: -17.429 tors. eta vs tors. theta energy: -49.688 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: 8 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -572.901764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.901764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.490530 (E_RNA) where: Base-Base interactions energy: -422.783 where: short stacking energy: -160.356 Base-Backbone interact. energy: -0.162 local terms energy: -150.545756 where: bonds (distance) C4'-P energy: -24.757 bonds (distance) P-C4' energy: -30.315 flat angles C4'-P-C4' energy: -28.222 flat angles P-C4'-P energy: -18.370 tors. eta vs tors. theta energy: -48.881 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -568.550441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.550441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.789358 (E_RNA) where: Base-Base interactions energy: -420.567 where: short stacking energy: -163.030 Base-Backbone interact. energy: -0.015 local terms energy: -148.207279 where: bonds (distance) C4'-P energy: -25.015 bonds (distance) P-C4' energy: -23.786 flat angles C4'-P-C4' energy: -32.748 flat angles P-C4'-P energy: -17.523 tors. eta vs tors. theta energy: -49.136 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: 1 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -557.040714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.040714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.341241 (E_RNA) where: Base-Base interactions energy: -401.800 where: short stacking energy: -145.112 Base-Backbone interact. energy: -0.159 local terms energy: -155.382942 where: bonds (distance) C4'-P energy: -21.590 bonds (distance) P-C4' energy: -32.429 flat angles C4'-P-C4' energy: -32.079 flat angles P-C4'-P energy: -19.337 tors. eta vs tors. theta energy: -49.949 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -539.370568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.370568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.420089 (E_RNA) where: Base-Base interactions energy: -392.144 where: short stacking energy: -147.967 Base-Backbone interact. energy: -0.002 local terms energy: -148.273594 where: bonds (distance) C4'-P energy: -26.882 bonds (distance) P-C4' energy: -26.756 flat angles C4'-P-C4' energy: -24.539 flat angles P-C4'-P energy: -22.439 tors. eta vs tors. theta energy: -47.657 Dist. restrs. and SS energy: 1.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -544.882151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.882151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.371773 (E_RNA) where: Base-Base interactions energy: -397.818 where: short stacking energy: -155.070 Base-Backbone interact. energy: -0.002 local terms energy: -147.551810 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -20.542 flat angles C4'-P-C4' energy: -33.137 flat angles P-C4'-P energy: -21.686 tors. eta vs tors. theta energy: -48.064 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -480.928711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.928711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.787764 (E_RNA) where: Base-Base interactions energy: -363.540 where: short stacking energy: -155.438 Base-Backbone interact. energy: -0.001 local terms energy: -145.246575 where: bonds (distance) C4'-P energy: -17.478 bonds (distance) P-C4' energy: -28.969 flat angles C4'-P-C4' energy: -31.108 flat angles P-C4'-P energy: -21.061 tors. eta vs tors. theta energy: -46.630 Dist. restrs. and SS energy: 27.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -590.494089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.494089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.618620 (E_RNA) where: Base-Base interactions energy: -429.524 where: short stacking energy: -161.999 Base-Backbone interact. energy: 0.489 local terms energy: -161.583727 where: bonds (distance) C4'-P energy: -24.924 bonds (distance) P-C4' energy: -27.678 flat angles C4'-P-C4' energy: -32.917 flat angles P-C4'-P energy: -24.271 tors. eta vs tors. theta energy: -51.795 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: 6 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -580.320396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.320396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.617162 (E_RNA) where: Base-Base interactions energy: -414.072 where: short stacking energy: -157.155 Base-Backbone interact. energy: -0.478 local terms energy: -166.067135 where: bonds (distance) C4'-P energy: -30.858 bonds (distance) P-C4' energy: -23.128 flat angles C4'-P-C4' energy: -33.727 flat angles P-C4'-P energy: -29.169 tors. eta vs tors. theta energy: -49.184 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: 10 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -588.515092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.515092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.621207 (E_RNA) where: Base-Base interactions energy: -421.274 where: short stacking energy: -165.111 Base-Backbone interact. energy: -0.001 local terms energy: -167.346045 where: bonds (distance) C4'-P energy: -26.658 bonds (distance) P-C4' energy: -31.132 flat angles C4'-P-C4' energy: -31.870 flat angles P-C4'-P energy: -28.921 tors. eta vs tors. theta energy: -48.766 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: 7 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -588.815392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.815392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.151804 (E_RNA) where: Base-Base interactions energy: -421.187 where: short stacking energy: -162.217 Base-Backbone interact. energy: -0.001 local terms energy: -168.109375 where: bonds (distance) C4'-P energy: -28.823 bonds (distance) P-C4' energy: -30.804 flat angles C4'-P-C4' energy: -33.831 flat angles P-C4'-P energy: -25.225 tors. eta vs tors. theta energy: -49.427 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -566.879714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.879714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.312199 (E_RNA) where: Base-Base interactions energy: -415.051 where: short stacking energy: -159.705 Base-Backbone interact. energy: -0.001 local terms energy: -152.260073 where: bonds (distance) C4'-P energy: -28.126 bonds (distance) P-C4' energy: -26.313 flat angles C4'-P-C4' energy: -28.868 flat angles P-C4'-P energy: -21.361 tors. eta vs tors. theta energy: -47.592 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: 6, replica: 8 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -566.244886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.244886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.134064 (E_RNA) where: Base-Base interactions energy: -402.678 where: short stacking energy: -157.801 Base-Backbone interact. energy: -0.004 local terms energy: -164.452534 where: bonds (distance) C4'-P energy: -25.915 bonds (distance) P-C4' energy: -28.828 flat angles C4'-P-C4' energy: -35.854 flat angles P-C4'-P energy: -25.179 tors. eta vs tors. theta energy: -48.677 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -562.315067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.315067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.636193 (E_RNA) where: Base-Base interactions energy: -415.006 where: short stacking energy: -158.577 Base-Backbone interact. energy: -0.002 local terms energy: -147.627747 where: bonds (distance) C4'-P energy: -19.386 bonds (distance) P-C4' energy: -25.226 flat angles C4'-P-C4' energy: -30.965 flat angles P-C4'-P energy: -22.789 tors. eta vs tors. theta energy: -49.262 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: 2 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -539.871147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.871147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.190559 (E_RNA) where: Base-Base interactions energy: -394.494 where: short stacking energy: -151.208 Base-Backbone interact. energy: -0.005 local terms energy: -145.691687 where: bonds (distance) C4'-P energy: -23.235 bonds (distance) P-C4' energy: -17.779 flat angles C4'-P-C4' energy: -33.179 flat angles P-C4'-P energy: -20.959 tors. eta vs tors. theta energy: -50.539 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -539.036658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.036658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.755161 (E_RNA) where: Base-Base interactions energy: -386.989 where: short stacking energy: -148.145 Base-Backbone interact. energy: -0.003 local terms energy: -152.763364 where: bonds (distance) C4'-P energy: -24.859 bonds (distance) P-C4' energy: -29.584 flat angles C4'-P-C4' energy: -29.275 flat angles P-C4'-P energy: -21.982 tors. eta vs tors. theta energy: -47.063 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -482.829930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.829930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.118598 (E_RNA) where: Base-Base interactions energy: -375.656 where: short stacking energy: -151.470 Base-Backbone interact. energy: 2.623 local terms energy: -138.182650 where: bonds (distance) C4'-P energy: -20.848 bonds (distance) P-C4' energy: -22.355 flat angles C4'-P-C4' energy: -27.993 flat angles P-C4'-P energy: -19.981 tors. eta vs tors. theta energy: -47.006 Dist. restrs. and SS energy: 28.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -590.922816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.922816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.318026 (E_RNA) where: Base-Base interactions energy: -426.363 where: short stacking energy: -160.904 Base-Backbone interact. energy: -0.002 local terms energy: -164.952870 where: bonds (distance) C4'-P energy: -29.858 bonds (distance) P-C4' energy: -28.456 flat angles C4'-P-C4' energy: -32.650 flat angles P-C4'-P energy: -22.755 tors. eta vs tors. theta energy: -51.234 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: 2, replica: 10 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -583.828153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.828153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.239747 (E_RNA) where: Base-Base interactions energy: -424.015 where: short stacking energy: -165.071 Base-Backbone interact. energy: -0.001 local terms energy: -160.223319 where: bonds (distance) C4'-P energy: -26.089 bonds (distance) P-C4' energy: -32.329 flat angles C4'-P-C4' energy: -29.289 flat angles P-C4'-P energy: -23.207 tors. eta vs tors. theta energy: -49.309 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -562.474395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.474395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.338805 (E_RNA) where: Base-Base interactions energy: -409.481 where: short stacking energy: -151.280 Base-Backbone interact. energy: -0.007 local terms energy: -153.851404 where: bonds (distance) C4'-P energy: -25.688 bonds (distance) P-C4' energy: -25.746 flat angles C4'-P-C4' energy: -28.532 flat angles P-C4'-P energy: -26.893 tors. eta vs tors. theta energy: -46.991 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -574.938193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.938193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.374590 (E_RNA) where: Base-Base interactions energy: -429.135 where: short stacking energy: -164.821 Base-Backbone interact. energy: -0.003 local terms energy: -148.332075 where: bonds (distance) C4'-P energy: -18.276 bonds (distance) P-C4' energy: -28.024 flat angles C4'-P-C4' energy: -30.754 flat angles P-C4'-P energy: -23.043 tors. eta vs tors. theta energy: -48.236 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.095 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -561.297888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.297888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.679395 (E_RNA) where: Base-Base interactions energy: -416.232 where: short stacking energy: -162.047 Base-Backbone interact. energy: -0.127 local terms energy: -145.320816 where: bonds (distance) C4'-P energy: -23.530 bonds (distance) P-C4' energy: -24.539 flat angles C4'-P-C4' energy: -29.721 flat angles P-C4'-P energy: -20.008 tors. eta vs tors. theta energy: -47.524 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: 1 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -563.773225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.773225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.235344 (E_RNA) where: Base-Base interactions energy: -420.438 where: short stacking energy: -161.729 Base-Backbone interact. energy: -0.001 local terms energy: -143.795787 where: bonds (distance) C4'-P energy: -17.381 bonds (distance) P-C4' energy: -23.113 flat angles C4'-P-C4' energy: -28.600 flat angles P-C4'-P energy: -26.625 tors. eta vs tors. theta energy: -48.076 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -557.655543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.655543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.944990 (E_RNA) where: Base-Base interactions energy: -404.764 where: short stacking energy: -151.259 Base-Backbone interact. energy: -0.587 local terms energy: -152.593106 where: bonds (distance) C4'-P energy: -25.692 bonds (distance) P-C4' energy: -24.227 flat angles C4'-P-C4' energy: -33.730 flat angles P-C4'-P energy: -20.743 tors. eta vs tors. theta energy: -48.202 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: 481 Temperature: 1.250000 Total energy: -556.022682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.022682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.590011 (E_RNA) where: Base-Base interactions energy: -411.720 where: short stacking energy: -157.300 Base-Backbone interact. energy: 0.859 local terms energy: -145.728291 where: bonds (distance) C4'-P energy: -24.778 bonds (distance) P-C4' energy: -21.872 flat angles C4'-P-C4' energy: -28.287 flat angles P-C4'-P energy: -22.037 tors. eta vs tors. theta energy: -48.754 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -535.034573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.034573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.418348 (E_RNA) where: Base-Base interactions energy: -390.205 where: short stacking energy: -149.195 Base-Backbone interact. energy: -0.055 local terms energy: -145.158668 where: bonds (distance) C4'-P energy: -26.318 bonds (distance) P-C4' energy: -28.243 flat angles C4'-P-C4' energy: -24.947 flat angles P-C4'-P energy: -18.658 tors. eta vs tors. theta energy: -46.993 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: 481 Temperature: 1.350000 Total energy: -479.835821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.835821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.365381 (E_RNA) where: Base-Base interactions energy: -363.236 where: short stacking energy: -139.744 Base-Backbone interact. energy: -0.496 local terms energy: -144.578519 where: bonds (distance) C4'-P energy: -19.122 bonds (distance) P-C4' energy: -26.809 flat angles C4'-P-C4' energy: -31.711 flat angles P-C4'-P energy: -19.838 tors. eta vs tors. theta energy: -47.100 Dist. restrs. and SS energy: 26.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.945 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -596.337410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.337410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.454545 (E_RNA) where: Base-Base interactions energy: -423.338 where: short stacking energy: -163.062 Base-Backbone interact. energy: -0.281 local terms energy: -172.836136 where: bonds (distance) C4'-P energy: -32.027 bonds (distance) P-C4' energy: -33.275 flat angles C4'-P-C4' energy: -31.012 flat angles P-C4'-P energy: -24.423 tors. eta vs tors. theta energy: -52.100 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -589.264398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.264398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.412279 (E_RNA) where: Base-Base interactions energy: -424.877 where: short stacking energy: -162.294 Base-Backbone interact. energy: -0.001 local terms energy: -164.534259 where: bonds (distance) C4'-P energy: -27.095 bonds (distance) P-C4' energy: -31.340 flat angles C4'-P-C4' energy: -30.777 flat angles P-C4'-P energy: -25.796 tors. eta vs tors. theta energy: -49.526 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: 7 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -571.525908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.525908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.684781 (E_RNA) where: Base-Base interactions energy: -418.344 where: short stacking energy: -157.668 Base-Backbone interact. energy: -0.001 local terms energy: -153.497823 where: bonds (distance) C4'-P energy: -19.678 bonds (distance) P-C4' energy: -24.713 flat angles C4'-P-C4' energy: -32.207 flat angles P-C4'-P energy: -26.745 tors. eta vs tors. theta energy: -50.154 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -572.048805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.048805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.267796 (E_RNA) where: Base-Base interactions energy: -413.478 where: short stacking energy: -158.153 Base-Backbone interact. energy: -0.004 local terms energy: -158.785846 where: bonds (distance) C4'-P energy: -26.073 bonds (distance) P-C4' energy: -30.614 flat angles C4'-P-C4' energy: -30.342 flat angles P-C4'-P energy: -22.242 tors. eta vs tors. theta energy: -49.514 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: 1 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -568.340378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.340378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.670790 (E_RNA) where: Base-Base interactions energy: -416.376 where: short stacking energy: -155.832 Base-Backbone interact. energy: -0.125 local terms energy: -152.170204 where: bonds (distance) C4'-P energy: -29.430 bonds (distance) P-C4' energy: -23.358 flat angles C4'-P-C4' energy: -30.497 flat angles P-C4'-P energy: -20.356 tors. eta vs tors. theta energy: -48.530 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: 4 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -564.226760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.226760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.463264 (E_RNA) where: Base-Base interactions energy: -407.850 where: short stacking energy: -155.909 Base-Backbone interact. energy: -0.006 local terms energy: -156.606709 where: bonds (distance) C4'-P energy: -26.791 bonds (distance) P-C4' energy: -28.875 flat angles C4'-P-C4' energy: -30.217 flat angles P-C4'-P energy: -21.570 tors. eta vs tors. theta energy: -49.153 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: 5 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -561.399790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.399790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.678455 (E_RNA) where: Base-Base interactions energy: -417.651 where: short stacking energy: -160.281 Base-Backbone interact. energy: 0.767 local terms energy: -144.795111 where: bonds (distance) C4'-P energy: -25.432 bonds (distance) P-C4' energy: -19.110 flat angles C4'-P-C4' energy: -30.426 flat angles P-C4'-P energy: -18.828 tors. eta vs tors. theta energy: -51.000 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: 8 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -553.397310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.397310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.696283 (E_RNA) where: Base-Base interactions energy: -415.322 where: short stacking energy: -154.905 Base-Backbone interact. energy: 0.056 local terms energy: -138.429498 where: bonds (distance) C4'-P energy: -24.122 bonds (distance) P-C4' energy: -24.749 flat angles C4'-P-C4' energy: -23.922 flat angles P-C4'-P energy: -14.588 tors. eta vs tors. theta energy: -51.049 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: 2 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -539.131001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.131001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.302083 (E_RNA) where: Base-Base interactions energy: -406.055 where: short stacking energy: -152.428 Base-Backbone interact. energy: -0.018 local terms energy: -133.229641 where: bonds (distance) C4'-P energy: -15.487 bonds (distance) P-C4' energy: -25.755 flat angles C4'-P-C4' energy: -26.930 flat angles P-C4'-P energy: -18.298 tors. eta vs tors. theta energy: -46.759 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -451.716415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.716415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.618862 (E_RNA) where: Base-Base interactions energy: -342.589 where: short stacking energy: -128.611 Base-Backbone interact. energy: -0.056 local terms energy: -136.305546 where: bonds (distance) C4'-P energy: -26.331 bonds (distance) P-C4' energy: -21.963 flat angles C4'-P-C4' energy: -22.847 flat angles P-C4'-P energy: -23.206 tors. eta vs tors. theta energy: -41.959 Dist. restrs. and SS energy: 26.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.332 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -591.028496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.028496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.140687 (E_RNA) where: Base-Base interactions energy: -425.187 where: short stacking energy: -159.842 Base-Backbone interact. energy: -0.001 local terms energy: -165.953214 where: bonds (distance) C4'-P energy: -30.925 bonds (distance) P-C4' energy: -27.917 flat angles C4'-P-C4' energy: -33.866 flat angles P-C4'-P energy: -22.784 tors. eta vs tors. theta energy: -50.460 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -593.984337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.984337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.581606 (E_RNA) where: Base-Base interactions energy: -432.301 where: short stacking energy: -168.744 Base-Backbone interact. energy: -0.001 local terms energy: -162.402259 where: bonds (distance) C4'-P energy: -22.923 bonds (distance) P-C4' energy: -31.342 flat angles C4'-P-C4' energy: -31.860 flat angles P-C4'-P energy: -24.992 tors. eta vs tors. theta energy: -51.286 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -583.307539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.307539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.596025 (E_RNA) where: Base-Base interactions energy: -421.898 where: short stacking energy: -161.854 Base-Backbone interact. energy: -0.000 local terms energy: -161.697260 where: bonds (distance) C4'-P energy: -29.283 bonds (distance) P-C4' energy: -24.816 flat angles C4'-P-C4' energy: -32.506 flat angles P-C4'-P energy: -24.118 tors. eta vs tors. theta energy: -50.975 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -584.676634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.676634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.245294 (E_RNA) where: Base-Base interactions energy: -425.378 where: short stacking energy: -164.869 Base-Backbone interact. energy: -0.001 local terms energy: -160.908911 where: bonds (distance) C4'-P energy: -28.148 bonds (distance) P-C4' energy: -29.707 flat angles C4'-P-C4' energy: -27.789 flat angles P-C4'-P energy: -23.451 tors. eta vs tors. theta energy: -51.814 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.043 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -566.689371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.689371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.931548 (E_RNA) where: Base-Base interactions energy: -406.715 where: short stacking energy: -153.104 Base-Backbone interact. energy: -0.001 local terms energy: -160.216346 where: bonds (distance) C4'-P energy: -24.201 bonds (distance) P-C4' energy: -31.027 flat angles C4'-P-C4' energy: -31.249 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -50.204 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -564.197509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.197509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.156301 (E_RNA) where: Base-Base interactions energy: -409.914 where: short stacking energy: -156.377 Base-Backbone interact. energy: -0.000 local terms energy: -155.242020 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -23.454 flat angles C4'-P-C4' energy: -32.622 flat angles P-C4'-P energy: -22.440 tors. eta vs tors. theta energy: -50.322 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -544.357119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.357119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.653555 (E_RNA) where: Base-Base interactions energy: -401.217 where: short stacking energy: -148.465 Base-Backbone interact. energy: -0.024 local terms energy: -143.412911 where: bonds (distance) C4'-P energy: -18.679 bonds (distance) P-C4' energy: -23.159 flat angles C4'-P-C4' energy: -33.294 flat angles P-C4'-P energy: -20.825 tors. eta vs tors. theta energy: -47.456 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -551.466243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.466243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.835123 (E_RNA) where: Base-Base interactions energy: -412.118 where: short stacking energy: -150.136 Base-Backbone interact. energy: -0.033 local terms energy: -139.683304 where: bonds (distance) C4'-P energy: -22.893 bonds (distance) P-C4' energy: -24.144 flat angles C4'-P-C4' energy: -26.239 flat angles P-C4'-P energy: -16.584 tors. eta vs tors. theta energy: -49.823 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: 8 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -551.723072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.723072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.093268 (E_RNA) where: Base-Base interactions energy: -409.994 where: short stacking energy: -154.464 Base-Backbone interact. energy: -0.001 local terms energy: -142.098600 where: bonds (distance) C4'-P energy: -19.234 bonds (distance) P-C4' energy: -20.862 flat angles C4'-P-C4' energy: -28.125 flat angles P-C4'-P energy: -23.167 tors. eta vs tors. theta energy: -50.711 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: 3 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -458.791030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.791030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.437763 (E_RNA) where: Base-Base interactions energy: -345.545 where: short stacking energy: -127.509 Base-Backbone interact. energy: -0.715 local terms energy: -138.595871 where: bonds (distance) C4'-P energy: -23.984 bonds (distance) P-C4' energy: -26.708 flat angles C4'-P-C4' energy: -31.258 flat angles P-C4'-P energy: -17.298 tors. eta vs tors. theta energy: -39.347 Dist. restrs. and SS energy: 24.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.418 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -603.567278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.567278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.603487 (E_RNA) where: Base-Base interactions energy: -441.513 where: short stacking energy: -168.118 Base-Backbone interact. energy: -0.001 local terms energy: -162.090257 where: bonds (distance) C4'-P energy: -26.756 bonds (distance) P-C4' energy: -28.454 flat angles C4'-P-C4' energy: -32.087 flat angles P-C4'-P energy: -24.809 tors. eta vs tors. theta energy: -49.984 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -596.030489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.030489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.208915 (E_RNA) where: Base-Base interactions energy: -425.684 where: short stacking energy: -166.425 Base-Backbone interact. energy: -0.000 local terms energy: -170.525143 where: bonds (distance) C4'-P energy: -28.094 bonds (distance) P-C4' energy: -29.765 flat angles C4'-P-C4' energy: -35.824 flat angles P-C4'-P energy: -26.386 tors. eta vs tors. theta energy: -50.456 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: 484 Temperature: 1.000000 Total energy: -577.075152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.075152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.390251 (E_RNA) where: Base-Base interactions energy: -415.089 where: short stacking energy: -157.588 Base-Backbone interact. energy: 2.368 local terms energy: -164.670175 where: bonds (distance) C4'-P energy: -29.087 bonds (distance) P-C4' energy: -26.252 flat angles C4'-P-C4' energy: -36.244 flat angles P-C4'-P energy: -21.984 tors. eta vs tors. theta energy: -51.103 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: 9 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -572.972765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.972765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.664082 (E_RNA) where: Base-Base interactions energy: -419.581 where: short stacking energy: -159.725 Base-Backbone interact. energy: -0.000 local terms energy: -155.232606 where: bonds (distance) C4'-P energy: -28.815 bonds (distance) P-C4' energy: -22.512 flat angles C4'-P-C4' energy: -31.530 flat angles P-C4'-P energy: -23.037 tors. eta vs tors. theta energy: -49.339 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.149 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -564.861349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.861349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.121243 (E_RNA) where: Base-Base interactions energy: -409.988 where: short stacking energy: -150.888 Base-Backbone interact. energy: -0.001 local terms energy: -155.131922 where: bonds (distance) C4'-P energy: -26.135 bonds (distance) P-C4' energy: -29.000 flat angles C4'-P-C4' energy: -28.292 flat angles P-C4'-P energy: -21.857 tors. eta vs tors. theta energy: -49.847 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -560.825023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.825023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.918956 (E_RNA) where: Base-Base interactions energy: -407.754 where: short stacking energy: -155.440 Base-Backbone interact. energy: -0.017 local terms energy: -153.148275 where: bonds (distance) C4'-P energy: -28.915 bonds (distance) P-C4' energy: -23.462 flat angles C4'-P-C4' energy: -32.040 flat angles P-C4'-P energy: -19.960 tors. eta vs tors. theta energy: -48.771 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -541.351014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.351014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.874444 (E_RNA) where: Base-Base interactions energy: -399.564 where: short stacking energy: -149.655 Base-Backbone interact. energy: -0.014 local terms energy: -142.296159 where: bonds (distance) C4'-P energy: -21.577 bonds (distance) P-C4' energy: -22.243 flat angles C4'-P-C4' energy: -29.961 flat angles P-C4'-P energy: -18.510 tors. eta vs tors. theta energy: -50.006 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -546.748440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.748440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.901344 (E_RNA) where: Base-Base interactions energy: -406.704 where: short stacking energy: -153.098 Base-Backbone interact. energy: -0.001 local terms energy: -140.196272 where: bonds (distance) C4'-P energy: -16.960 bonds (distance) P-C4' energy: -24.901 flat angles C4'-P-C4' energy: -27.334 flat angles P-C4'-P energy: -22.690 tors. eta vs tors. theta energy: -48.311 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: 8 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -539.225787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.225787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.692801 (E_RNA) where: Base-Base interactions energy: -401.524 where: short stacking energy: -150.503 Base-Backbone interact. energy: -0.004 local terms energy: -138.164333 where: bonds (distance) C4'-P energy: -17.963 bonds (distance) P-C4' energy: -21.594 flat angles C4'-P-C4' energy: -28.431 flat angles P-C4'-P energy: -21.044 tors. eta vs tors. theta energy: -49.132 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: 484 Temperature: 1.350000 Total energy: -473.880185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.880185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.586766 (E_RNA) where: Base-Base interactions energy: -362.439 where: short stacking energy: -140.481 Base-Backbone interact. energy: -0.217 local terms energy: -136.929970 where: bonds (distance) C4'-P energy: -17.936 bonds (distance) P-C4' energy: -31.777 flat angles C4'-P-C4' energy: -28.469 flat angles P-C4'-P energy: -14.776 tors. eta vs tors. theta energy: -43.971 Dist. restrs. and SS energy: 25.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -589.290910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.290910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.398599 (E_RNA) where: Base-Base interactions energy: -419.981 where: short stacking energy: -158.371 Base-Backbone interact. energy: 0.406 local terms energy: -169.824174 where: bonds (distance) C4'-P energy: -27.005 bonds (distance) P-C4' energy: -32.255 flat angles C4'-P-C4' energy: -34.296 flat angles P-C4'-P energy: -23.501 tors. eta vs tors. theta energy: -52.767 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: 6 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -585.050801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.050801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.334348 (E_RNA) where: Base-Base interactions energy: -425.946 where: short stacking energy: -164.433 Base-Backbone interact. energy: -0.047 local terms energy: -159.381225 where: bonds (distance) C4'-P energy: -25.441 bonds (distance) P-C4' energy: -30.553 flat angles C4'-P-C4' energy: -32.422 flat angles P-C4'-P energy: -22.181 tors. eta vs tors. theta energy: -48.785 Dist. restrs. and SS energy: 0.284 (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: 7 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -587.023684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.023684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.249035 (E_RNA) where: Base-Base interactions energy: -430.700 where: short stacking energy: -163.397 Base-Backbone interact. energy: -0.001 local terms energy: -156.615211 where: bonds (distance) C4'-P energy: -25.398 bonds (distance) P-C4' energy: -30.723 flat angles C4'-P-C4' energy: -27.625 flat angles P-C4'-P energy: -23.485 tors. eta vs tors. theta energy: -49.384 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -578.082601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.082601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.366662 (E_RNA) where: Base-Base interactions energy: -422.498 where: short stacking energy: -163.914 Base-Backbone interact. energy: -0.289 local terms energy: -155.579582 where: bonds (distance) C4'-P energy: -24.967 bonds (distance) P-C4' energy: -19.309 flat angles C4'-P-C4' energy: -36.339 flat angles P-C4'-P energy: -24.041 tors. eta vs tors. theta energy: -50.924 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: 485 Temperature: 1.100000 Total energy: -578.393278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.393278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.589401 (E_RNA) where: Base-Base interactions energy: -419.425 where: short stacking energy: -155.817 Base-Backbone interact. energy: -0.004 local terms energy: -159.161010 where: bonds (distance) C4'-P energy: -24.558 bonds (distance) P-C4' energy: -32.772 flat angles C4'-P-C4' energy: -33.081 flat angles P-C4'-P energy: -20.230 tors. eta vs tors. theta energy: -48.519 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -568.086786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.086786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.476992 (E_RNA) where: Base-Base interactions energy: -413.535 where: short stacking energy: -162.456 Base-Backbone interact. energy: -0.015 local terms energy: -154.926503 where: bonds (distance) C4'-P energy: -28.486 bonds (distance) P-C4' energy: -29.526 flat angles C4'-P-C4' energy: -31.360 flat angles P-C4'-P energy: -16.110 tors. eta vs tors. theta energy: -49.445 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: 4 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -544.918574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.918574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.617975 (E_RNA) where: Base-Base interactions energy: -396.462 where: short stacking energy: -154.377 Base-Backbone interact. energy: -0.001 local terms energy: -149.893044 where: bonds (distance) C4'-P energy: -23.243 bonds (distance) P-C4' energy: -29.884 flat angles C4'-P-C4' energy: -31.025 flat angles P-C4'-P energy: -15.792 tors. eta vs tors. theta energy: -49.948 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.738 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -546.988993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.988993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.256928 (E_RNA) where: Base-Base interactions energy: -393.661 where: short stacking energy: -144.264 Base-Backbone interact. energy: -0.002 local terms energy: -153.593872 where: bonds (distance) C4'-P energy: -26.201 bonds (distance) P-C4' energy: -25.762 flat angles C4'-P-C4' energy: -30.701 flat angles P-C4'-P energy: -22.938 tors. eta vs tors. theta energy: -47.993 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: 9, replica: 8 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -536.156261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.156261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.502612 (E_RNA) where: Base-Base interactions energy: -411.135 where: short stacking energy: -159.375 Base-Backbone interact. energy: -0.002 local terms energy: -125.366130 where: bonds (distance) C4'-P energy: -14.745 bonds (distance) P-C4' energy: -18.535 flat angles C4'-P-C4' energy: -25.979 flat angles P-C4'-P energy: -20.201 tors. eta vs tors. theta energy: -45.906 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -484.707279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.707279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.765090 (E_RNA) where: Base-Base interactions energy: -376.468 where: short stacking energy: -147.976 Base-Backbone interact. energy: -0.002 local terms energy: -131.295135 where: bonds (distance) C4'-P energy: -24.178 bonds (distance) P-C4' energy: -13.331 flat angles C4'-P-C4' energy: -29.154 flat angles P-C4'-P energy: -21.043 tors. eta vs tors. theta energy: -43.588 Dist. restrs. and SS energy: 23.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -592.135795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.135795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.437243 (E_RNA) where: Base-Base interactions energy: -428.880 where: short stacking energy: -169.507 Base-Backbone interact. energy: -0.019 local terms energy: -163.537861 where: bonds (distance) C4'-P energy: -31.343 bonds (distance) P-C4' energy: -28.140 flat angles C4'-P-C4' energy: -31.741 flat angles P-C4'-P energy: -23.111 tors. eta vs tors. theta energy: -49.204 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -591.567973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.567973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.774101 (E_RNA) where: Base-Base interactions energy: -433.432 where: short stacking energy: -165.306 Base-Backbone interact. energy: -0.037 local terms energy: -158.304590 where: bonds (distance) C4'-P energy: -27.194 bonds (distance) P-C4' energy: -25.624 flat angles C4'-P-C4' energy: -32.447 flat angles P-C4'-P energy: -22.587 tors. eta vs tors. theta energy: -50.453 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -585.300997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.300997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.372686 (E_RNA) where: Base-Base interactions energy: -434.601 where: short stacking energy: -168.527 Base-Backbone interact. energy: -0.003 local terms energy: -151.710378 where: bonds (distance) C4'-P energy: -22.442 bonds (distance) P-C4' energy: -22.617 flat angles C4'-P-C4' energy: -31.312 flat angles P-C4'-P energy: -25.139 tors. eta vs tors. theta energy: -50.201 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.942 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -569.868328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.868328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.967143 (E_RNA) where: Base-Base interactions energy: -416.744 where: short stacking energy: -159.905 Base-Backbone interact. energy: -0.001 local terms energy: -153.222417 where: bonds (distance) C4'-P energy: -28.570 bonds (distance) P-C4' energy: -28.637 flat angles C4'-P-C4' energy: -28.505 flat angles P-C4'-P energy: -19.584 tors. eta vs tors. theta energy: -47.927 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: 486 Temperature: 1.100000 Total energy: -575.296057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.296057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.089087 (E_RNA) where: Base-Base interactions energy: -419.114 where: short stacking energy: -158.780 Base-Backbone interact. energy: -0.158 local terms energy: -156.817463 where: bonds (distance) C4'-P energy: -24.356 bonds (distance) P-C4' energy: -21.919 flat angles C4'-P-C4' energy: -34.835 flat angles P-C4'-P energy: -23.803 tors. eta vs tors. theta energy: -51.905 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -575.708486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.708486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.916369 (E_RNA) where: Base-Base interactions energy: -419.955 where: short stacking energy: -164.843 Base-Backbone interact. energy: -0.005 local terms energy: -155.955768 where: bonds (distance) C4'-P energy: -19.947 bonds (distance) P-C4' energy: -27.954 flat angles C4'-P-C4' energy: -30.754 flat angles P-C4'-P energy: -26.002 tors. eta vs tors. theta energy: -51.298 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: 7, replica: 2 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -554.813787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.813787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.260960 (E_RNA) where: Base-Base interactions energy: -404.622 where: short stacking energy: -152.947 Base-Backbone interact. energy: 0.107 local terms energy: -150.746615 where: bonds (distance) C4'-P energy: -29.572 bonds (distance) P-C4' energy: -24.865 flat angles C4'-P-C4' energy: -27.887 flat angles P-C4'-P energy: -20.930 tors. eta vs tors. theta energy: -47.492 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -555.095938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.095938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.192336 (E_RNA) where: Base-Base interactions energy: -420.068 where: short stacking energy: -157.879 Base-Backbone interact. energy: -0.002 local terms energy: -135.122273 where: bonds (distance) C4'-P energy: -15.598 bonds (distance) P-C4' energy: -24.229 flat angles C4'-P-C4' energy: -30.672 flat angles P-C4'-P energy: -15.743 tors. eta vs tors. theta energy: -48.881 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: 8 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -548.991178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.991178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.212998 (E_RNA) where: Base-Base interactions energy: -401.459 where: short stacking energy: -153.273 Base-Backbone interact. energy: -0.007 local terms energy: -147.747066 where: bonds (distance) C4'-P energy: -23.963 bonds (distance) P-C4' energy: -23.626 flat angles C4'-P-C4' energy: -28.130 flat angles P-C4'-P energy: -21.406 tors. eta vs tors. theta energy: -50.622 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: 486 Temperature: 1.350000 Total energy: -479.619393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.619393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.801983 (E_RNA) where: Base-Base interactions energy: -358.653 where: short stacking energy: -137.306 Base-Backbone interact. energy: -0.003 local terms energy: -150.095598 where: bonds (distance) C4'-P energy: -27.746 bonds (distance) P-C4' energy: -30.316 flat angles C4'-P-C4' energy: -25.460 flat angles P-C4'-P energy: -22.478 tors. eta vs tors. theta energy: -44.095 Dist. restrs. and SS energy: 27.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.950 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -594.256335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.256335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.317749 (E_RNA) where: Base-Base interactions energy: -426.128 where: short stacking energy: -161.815 Base-Backbone interact. energy: -0.089 local terms energy: -168.100701 where: bonds (distance) C4'-P energy: -32.212 bonds (distance) P-C4' energy: -29.121 flat angles C4'-P-C4' energy: -32.385 flat angles P-C4'-P energy: -23.464 tors. eta vs tors. theta energy: -50.919 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -583.679651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.679651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.038870 (E_RNA) where: Base-Base interactions energy: -429.117 where: short stacking energy: -164.337 Base-Backbone interact. energy: -0.001 local terms energy: -154.920866 where: bonds (distance) C4'-P energy: -27.774 bonds (distance) P-C4' energy: -28.211 flat angles C4'-P-C4' energy: -28.604 flat angles P-C4'-P energy: -23.262 tors. eta vs tors. theta energy: -47.069 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: 6 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -579.194018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.194018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.523094 (E_RNA) where: Base-Base interactions energy: -420.107 where: short stacking energy: -162.234 Base-Backbone interact. energy: -0.282 local terms energy: -159.134618 where: bonds (distance) C4'-P energy: -23.944 bonds (distance) P-C4' energy: -26.248 flat angles C4'-P-C4' energy: -34.308 flat angles P-C4'-P energy: -24.514 tors. eta vs tors. theta energy: -50.121 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: 4, replica: 5 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -590.925181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.925181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.043667 (E_RNA) where: Base-Base interactions energy: -431.544 where: short stacking energy: -169.247 Base-Backbone interact. energy: -0.004 local terms energy: -159.495912 where: bonds (distance) C4'-P energy: -24.745 bonds (distance) P-C4' energy: -27.142 flat angles C4'-P-C4' energy: -33.351 flat angles P-C4'-P energy: -23.844 tors. eta vs tors. theta energy: -50.413 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -569.476630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.476630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.606987 (E_RNA) where: Base-Base interactions energy: -422.486 where: short stacking energy: -159.493 Base-Backbone interact. energy: -0.001 local terms energy: -147.120012 where: bonds (distance) C4'-P energy: -25.268 bonds (distance) P-C4' energy: -25.198 flat angles C4'-P-C4' energy: -25.522 flat angles P-C4'-P energy: -21.716 tors. eta vs tors. theta energy: -49.417 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: 2 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -540.088788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.088788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.513532 (E_RNA) where: Base-Base interactions energy: -402.016 where: short stacking energy: -148.514 Base-Backbone interact. energy: -0.047 local terms energy: -138.451120 where: bonds (distance) C4'-P energy: -15.840 bonds (distance) P-C4' energy: -26.339 flat angles C4'-P-C4' energy: -28.065 flat angles P-C4'-P energy: -18.815 tors. eta vs tors. theta energy: -49.392 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: 487 Temperature: 1.200000 Total energy: -569.743637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.743637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.017849 (E_RNA) where: Base-Base interactions energy: -420.740 where: short stacking energy: -160.013 Base-Backbone interact. energy: -0.000 local terms energy: -149.277847 where: bonds (distance) C4'-P energy: -25.137 bonds (distance) P-C4' energy: -26.639 flat angles C4'-P-C4' energy: -25.753 flat angles P-C4'-P energy: -22.296 tors. eta vs tors. theta energy: -49.452 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: 8 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -544.487298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.487298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.801883 (E_RNA) where: Base-Base interactions energy: -404.447 where: short stacking energy: -150.058 Base-Backbone interact. energy: -0.014 local terms energy: -140.340810 where: bonds (distance) C4'-P energy: -25.255 bonds (distance) P-C4' energy: -15.894 flat angles C4'-P-C4' energy: -26.833 flat angles P-C4'-P energy: -25.451 tors. eta vs tors. theta energy: -46.909 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: 4 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -541.855593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.855593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.566016 (E_RNA) where: Base-Base interactions energy: -405.399 where: short stacking energy: -150.243 Base-Backbone interact. energy: -0.002 local terms energy: -137.165184 where: bonds (distance) C4'-P energy: -27.349 bonds (distance) P-C4' energy: -15.486 flat angles C4'-P-C4' energy: -27.867 flat angles P-C4'-P energy: -17.998 tors. eta vs tors. theta energy: -48.465 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -475.483868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.483868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.369124 (E_RNA) where: Base-Base interactions energy: -355.649 where: short stacking energy: -139.221 Base-Backbone interact. energy: -0.301 local terms energy: -144.431466 where: bonds (distance) C4'-P energy: -26.697 bonds (distance) P-C4' energy: -18.056 flat angles C4'-P-C4' energy: -31.876 flat angles P-C4'-P energy: -20.350 tors. eta vs tors. theta energy: -47.453 Dist. restrs. and SS energy: 22.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.012 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -592.699568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.699568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.885397 (E_RNA) where: Base-Base interactions energy: -422.608 where: short stacking energy: -156.399 Base-Backbone interact. energy: -0.595 local terms energy: -169.682380 where: bonds (distance) C4'-P energy: -29.920 bonds (distance) P-C4' energy: -32.991 flat angles C4'-P-C4' energy: -33.145 flat angles P-C4'-P energy: -24.529 tors. eta vs tors. theta energy: -49.097 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: 488 Temperature: 0.950000 Total energy: -587.036949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.036949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.252803 (E_RNA) where: Base-Base interactions energy: -428.869 where: short stacking energy: -161.350 Base-Backbone interact. energy: -0.037 local terms energy: -158.346740 where: bonds (distance) C4'-P energy: -23.776 bonds (distance) P-C4' energy: -29.530 flat angles C4'-P-C4' energy: -31.784 flat angles P-C4'-P energy: -20.886 tors. eta vs tors. theta energy: -52.371 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: 488 Temperature: 1.000000 Total energy: -591.800341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.800341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.931376 (E_RNA) where: Base-Base interactions energy: -433.443 where: short stacking energy: -165.516 Base-Backbone interact. energy: -0.000 local terms energy: -158.488061 where: bonds (distance) C4'-P energy: -25.265 bonds (distance) P-C4' energy: -28.407 flat angles C4'-P-C4' energy: -31.952 flat angles P-C4'-P energy: -20.235 tors. eta vs tors. theta energy: -52.628 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: 488 Temperature: 1.050000 Total energy: -573.270072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.270072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.493660 (E_RNA) where: Base-Base interactions energy: -418.160 where: short stacking energy: -155.645 Base-Backbone interact. energy: -0.005 local terms energy: -155.328029 where: bonds (distance) C4'-P energy: -24.260 bonds (distance) P-C4' energy: -27.262 flat angles C4'-P-C4' energy: -29.875 flat angles P-C4'-P energy: -24.836 tors. eta vs tors. theta energy: -49.095 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -559.002118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.002118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.306523 (E_RNA) where: Base-Base interactions energy: -413.227 where: short stacking energy: -160.048 Base-Backbone interact. energy: -0.042 local terms energy: -146.037421 where: bonds (distance) C4'-P energy: -20.821 bonds (distance) P-C4' energy: -28.657 flat angles C4'-P-C4' energy: -29.279 flat angles P-C4'-P energy: -18.293 tors. eta vs tors. theta energy: -48.988 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -548.052995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.052995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.474345 (E_RNA) where: Base-Base interactions energy: -412.242 where: short stacking energy: -157.971 Base-Backbone interact. energy: -0.058 local terms energy: -136.174180 where: bonds (distance) C4'-P energy: -26.125 bonds (distance) P-C4' energy: -17.901 flat angles C4'-P-C4' energy: -32.951 flat angles P-C4'-P energy: -13.967 tors. eta vs tors. theta energy: -45.230 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -556.341391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.341391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.513313 (E_RNA) where: Base-Base interactions energy: -409.887 where: short stacking energy: -158.233 Base-Backbone interact. energy: -0.000 local terms energy: -146.625835 where: bonds (distance) C4'-P energy: -28.342 bonds (distance) P-C4' energy: -16.595 flat angles C4'-P-C4' energy: -29.952 flat angles P-C4'-P energy: -24.170 tors. eta vs tors. theta energy: -47.566 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -553.679684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.679684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.108225 (E_RNA) where: Base-Base interactions energy: -399.898 where: short stacking energy: -152.451 Base-Backbone interact. energy: -0.005 local terms energy: -154.205323 where: bonds (distance) C4'-P energy: -27.320 bonds (distance) P-C4' energy: -24.435 flat angles C4'-P-C4' energy: -28.816 flat angles P-C4'-P energy: -22.627 tors. eta vs tors. theta energy: -51.007 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: 4 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -529.625554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.625554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.146379 (E_RNA) where: Base-Base interactions energy: -391.206 where: short stacking energy: -147.421 Base-Backbone interact. energy: -0.000 local terms energy: -138.940238 where: bonds (distance) C4'-P energy: -20.534 bonds (distance) P-C4' energy: -18.401 flat angles C4'-P-C4' energy: -30.024 flat angles P-C4'-P energy: -21.119 tors. eta vs tors. theta energy: -48.862 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: 10, replica: 3 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -460.429049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.429049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.616578 (E_RNA) where: Base-Base interactions energy: -372.947 where: short stacking energy: -146.657 Base-Backbone interact. energy: -0.124 local terms energy: -108.263864 where: bonds (distance) C4'-P energy: -20.025 bonds (distance) P-C4' energy: -18.236 flat angles C4'-P-C4' energy: -19.459 flat angles P-C4'-P energy: -7.672 tors. eta vs tors. theta energy: -42.873 Dist. restrs. and SS energy: 20.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.718 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -597.681531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.681531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.817880 (E_RNA) where: Base-Base interactions energy: -424.223 where: short stacking energy: -160.874 Base-Backbone interact. energy: -0.123 local terms energy: -173.472331 where: bonds (distance) C4'-P energy: -30.982 bonds (distance) P-C4' energy: -27.583 flat angles C4'-P-C4' energy: -35.589 flat angles P-C4'-P energy: -26.704 tors. eta vs tors. theta energy: -52.613 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -595.570189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.570189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.908231 (E_RNA) where: Base-Base interactions energy: -436.792 where: short stacking energy: -171.879 Base-Backbone interact. energy: -0.000 local terms energy: -159.115728 where: bonds (distance) C4'-P energy: -27.927 bonds (distance) P-C4' energy: -26.487 flat angles C4'-P-C4' energy: -35.208 flat angles P-C4'-P energy: -19.870 tors. eta vs tors. theta energy: -49.624 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -579.979556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.979556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.153410 (E_RNA) where: Base-Base interactions energy: -416.868 where: short stacking energy: -162.013 Base-Backbone interact. energy: -0.006 local terms energy: -163.278978 where: bonds (distance) C4'-P energy: -31.866 bonds (distance) P-C4' energy: -26.369 flat angles C4'-P-C4' energy: -30.113 flat angles P-C4'-P energy: -24.377 tors. eta vs tors. theta energy: -50.554 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -570.699220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.699220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.864789 (E_RNA) where: Base-Base interactions energy: -417.642 where: short stacking energy: -159.425 Base-Backbone interact. energy: -0.006 local terms energy: -153.216560 where: bonds (distance) C4'-P energy: -27.171 bonds (distance) P-C4' energy: -18.465 flat angles C4'-P-C4' energy: -32.327 flat angles P-C4'-P energy: -25.217 tors. eta vs tors. theta energy: -50.037 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: 6 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -570.849132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.849132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.173902 (E_RNA) where: Base-Base interactions energy: -418.028 where: short stacking energy: -156.584 Base-Backbone interact. energy: -0.001 local terms energy: -153.145207 where: bonds (distance) C4'-P energy: -24.741 bonds (distance) P-C4' energy: -25.572 flat angles C4'-P-C4' energy: -30.468 flat angles P-C4'-P energy: -20.828 tors. eta vs tors. theta energy: -51.537 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: 2 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -575.820176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.820176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.011577 (E_RNA) where: Base-Base interactions energy: -424.786 where: short stacking energy: -164.378 Base-Backbone interact. energy: -0.002 local terms energy: -151.222795 where: bonds (distance) C4'-P energy: -22.898 bonds (distance) P-C4' energy: -23.376 flat angles C4'-P-C4' energy: -30.156 flat angles P-C4'-P energy: -24.777 tors. eta vs tors. theta energy: -50.016 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -553.270158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.270158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.693113 (E_RNA) where: Base-Base interactions energy: -402.767 where: short stacking energy: -154.521 Base-Backbone interact. energy: -0.003 local terms energy: -150.922887 where: bonds (distance) C4'-P energy: -25.640 bonds (distance) P-C4' energy: -26.067 flat angles C4'-P-C4' energy: -29.102 flat angles P-C4'-P energy: -21.001 tors. eta vs tors. theta energy: -49.114 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -547.143830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.143830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.707862 (E_RNA) where: Base-Base interactions energy: -395.725 where: short stacking energy: -156.023 Base-Backbone interact. energy: -0.004 local terms energy: -151.978748 where: bonds (distance) C4'-P energy: -23.473 bonds (distance) P-C4' energy: -27.333 flat angles C4'-P-C4' energy: -32.255 flat angles P-C4'-P energy: -18.316 tors. eta vs tors. theta energy: -50.601 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -527.353863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.353863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.547578 (E_RNA) where: Base-Base interactions energy: -387.035 where: short stacking energy: -147.664 Base-Backbone interact. energy: -0.002 local terms energy: -140.510493 where: bonds (distance) C4'-P energy: -19.997 bonds (distance) P-C4' energy: -22.835 flat angles C4'-P-C4' energy: -27.754 flat angles P-C4'-P energy: -20.837 tors. eta vs tors. theta energy: -49.088 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: 489 Temperature: 1.350000 Total energy: -460.430460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.430460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.495042 (E_RNA) where: Base-Base interactions energy: -351.574 where: short stacking energy: -141.074 Base-Backbone interact. energy: 4.530 local terms energy: -141.954961 where: bonds (distance) C4'-P energy: -21.981 bonds (distance) P-C4' energy: -27.211 flat angles C4'-P-C4' energy: -25.689 flat angles P-C4'-P energy: -20.362 tors. eta vs tors. theta energy: -46.711 Dist. restrs. and SS energy: 28.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.504 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -593.127995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.127995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.431479 (E_RNA) where: Base-Base interactions energy: -429.635 where: short stacking energy: -163.612 Base-Backbone interact. energy: -0.000 local terms energy: -163.796662 where: bonds (distance) C4'-P energy: -25.302 bonds (distance) P-C4' energy: -29.155 flat angles C4'-P-C4' energy: -33.232 flat angles P-C4'-P energy: -25.936 tors. eta vs tors. theta energy: -50.172 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -593.319033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.319033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.668635 (E_RNA) where: Base-Base interactions energy: -431.430 where: short stacking energy: -169.935 Base-Backbone interact. energy: -0.013 local terms energy: -162.225224 where: bonds (distance) C4'-P energy: -28.462 bonds (distance) P-C4' energy: -29.905 flat angles C4'-P-C4' energy: -32.505 flat angles P-C4'-P energy: -22.448 tors. eta vs tors. theta energy: -48.905 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: 490 Temperature: 1.000000 Total energy: -577.470351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.470351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.646282 (E_RNA) where: Base-Base interactions energy: -426.890 where: short stacking energy: -164.101 Base-Backbone interact. energy: -0.017 local terms energy: -150.739443 where: bonds (distance) C4'-P energy: -24.453 bonds (distance) P-C4' energy: -24.736 flat angles C4'-P-C4' energy: -29.913 flat angles P-C4'-P energy: -22.100 tors. eta vs tors. theta energy: -49.537 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: 10 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -573.922395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.922395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.970134 (E_RNA) where: Base-Base interactions energy: -423.845 where: short stacking energy: -164.545 Base-Backbone interact. energy: -0.300 local terms energy: -149.825733 where: bonds (distance) C4'-P energy: -28.208 bonds (distance) P-C4' energy: -22.176 flat angles C4'-P-C4' energy: -31.735 flat angles P-C4'-P energy: -19.754 tors. eta vs tors. theta energy: -47.952 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -574.336606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.336606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.933942 (E_RNA) where: Base-Base interactions energy: -420.264 where: short stacking energy: -162.821 Base-Backbone interact. energy: -0.012 local terms energy: -154.658044 where: bonds (distance) C4'-P energy: -21.308 bonds (distance) P-C4' energy: -28.733 flat angles C4'-P-C4' energy: -31.014 flat angles P-C4'-P energy: -22.684 tors. eta vs tors. theta energy: -50.918 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -557.586941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.586941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.897958 (E_RNA) where: Base-Base interactions energy: -401.662 where: short stacking energy: -155.376 Base-Backbone interact. energy: -0.006 local terms energy: -156.229507 where: bonds (distance) C4'-P energy: -24.110 bonds (distance) P-C4' energy: -26.416 flat angles C4'-P-C4' energy: -32.304 flat angles P-C4'-P energy: -25.246 tors. eta vs tors. theta energy: -48.153 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -551.628215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.628215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.729492 (E_RNA) where: Base-Base interactions energy: -407.647 where: short stacking energy: -156.236 Base-Backbone interact. energy: -0.011 local terms energy: -144.071217 where: bonds (distance) C4'-P energy: -23.513 bonds (distance) P-C4' energy: -22.252 flat angles C4'-P-C4' energy: -30.521 flat angles P-C4'-P energy: -20.235 tors. eta vs tors. theta energy: -47.551 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: 8 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -541.675844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.675844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.114962 (E_RNA) where: Base-Base interactions energy: -398.987 where: short stacking energy: -152.323 Base-Backbone interact. energy: -0.014 local terms energy: -143.114433 where: bonds (distance) C4'-P energy: -23.563 bonds (distance) P-C4' energy: -24.104 flat angles C4'-P-C4' energy: -27.664 flat angles P-C4'-P energy: -16.640 tors. eta vs tors. theta energy: -51.143 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: 4 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -545.808521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.808521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.983772 (E_RNA) where: Base-Base interactions energy: -408.009 where: short stacking energy: -151.317 Base-Backbone interact. energy: -0.001 local terms energy: -137.974574 where: bonds (distance) C4'-P energy: -21.844 bonds (distance) P-C4' energy: -20.554 flat angles C4'-P-C4' energy: -28.620 flat angles P-C4'-P energy: -19.608 tors. eta vs tors. theta energy: -47.348 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -453.381891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.381891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.725128 (E_RNA) where: Base-Base interactions energy: -356.748 where: short stacking energy: -128.603 Base-Backbone interact. energy: -0.071 local terms energy: -117.964130 where: bonds (distance) C4'-P energy: -19.205 bonds (distance) P-C4' energy: -19.017 flat angles C4'-P-C4' energy: -25.356 flat angles P-C4'-P energy: -13.114 tors. eta vs tors. theta energy: -41.273 Dist. restrs. and SS energy: 21.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -599.566604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.566604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.636891 (E_RNA) where: Base-Base interactions energy: -430.745 where: short stacking energy: -164.313 Base-Backbone interact. energy: -0.292 local terms energy: -168.599815 where: bonds (distance) C4'-P energy: -27.200 bonds (distance) P-C4' energy: -28.932 flat angles C4'-P-C4' energy: -33.265 flat angles P-C4'-P energy: -27.587 tors. eta vs tors. theta energy: -51.615 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: 7 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -594.431883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.431883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.468844 (E_RNA) where: Base-Base interactions energy: -429.556 where: short stacking energy: -161.700 Base-Backbone interact. energy: -0.158 local terms energy: -164.755075 where: bonds (distance) C4'-P energy: -25.391 bonds (distance) P-C4' energy: -29.352 flat angles C4'-P-C4' energy: -33.812 flat angles P-C4'-P energy: -25.644 tors. eta vs tors. theta energy: -50.556 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -586.175298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.175298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.725194 (E_RNA) where: Base-Base interactions energy: -433.436 where: short stacking energy: -169.120 Base-Backbone interact. energy: -0.002 local terms energy: -153.287770 where: bonds (distance) C4'-P energy: -19.795 bonds (distance) P-C4' energy: -25.479 flat angles C4'-P-C4' energy: -32.647 flat angles P-C4'-P energy: -25.349 tors. eta vs tors. theta energy: -50.019 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: 4, replica: 2 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -582.529983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.529983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.693832 (E_RNA) where: Base-Base interactions energy: -427.395 where: short stacking energy: -162.117 Base-Backbone interact. energy: -0.004 local terms energy: -155.294506 where: bonds (distance) C4'-P energy: -27.575 bonds (distance) P-C4' energy: -27.204 flat angles C4'-P-C4' energy: -31.637 flat angles P-C4'-P energy: -17.329 tors. eta vs tors. theta energy: -51.548 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: 491 Temperature: 1.100000 Total energy: -567.159181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.159181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.352355 (E_RNA) where: Base-Base interactions energy: -412.099 where: short stacking energy: -158.111 Base-Backbone interact. energy: -0.115 local terms energy: -155.138098 where: bonds (distance) C4'-P energy: -24.256 bonds (distance) P-C4' energy: -30.181 flat angles C4'-P-C4' energy: -28.705 flat angles P-C4'-P energy: -23.426 tors. eta vs tors. theta energy: -48.570 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: 1 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -571.051211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.051211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.346656 (E_RNA) where: Base-Base interactions energy: -420.174 where: short stacking energy: -162.920 Base-Backbone interact. energy: -0.001 local terms energy: -151.172085 where: bonds (distance) C4'-P energy: -22.888 bonds (distance) P-C4' energy: -28.480 flat angles C4'-P-C4' energy: -31.058 flat angles P-C4'-P energy: -20.825 tors. eta vs tors. theta energy: -47.921 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: 6 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -554.808188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.808188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.778148 (E_RNA) where: Base-Base interactions energy: -406.310 where: short stacking energy: -155.457 Base-Backbone interact. energy: -0.126 local terms energy: -149.341829 where: bonds (distance) C4'-P energy: -17.669 bonds (distance) P-C4' energy: -26.926 flat angles C4'-P-C4' energy: -32.192 flat angles P-C4'-P energy: -22.460 tors. eta vs tors. theta energy: -50.094 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: 8, replica: 4 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -558.802500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.802500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.107364 (E_RNA) where: Base-Base interactions energy: -412.868 where: short stacking energy: -157.812 Base-Backbone interact. energy: -0.023 local terms energy: -146.216522 where: bonds (distance) C4'-P energy: -21.163 bonds (distance) P-C4' energy: -19.731 flat angles C4'-P-C4' energy: -31.453 flat angles P-C4'-P energy: -25.475 tors. eta vs tors. theta energy: -48.394 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -531.963394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.963394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.022928 (E_RNA) where: Base-Base interactions energy: -392.971 where: short stacking energy: -154.499 Base-Backbone interact. energy: -0.001 local terms energy: -144.050843 where: bonds (distance) C4'-P energy: -27.960 bonds (distance) P-C4' energy: -20.890 flat angles C4'-P-C4' energy: -30.034 flat angles P-C4'-P energy: -19.348 tors. eta vs tors. theta energy: -45.819 Dist. restrs. and SS energy: 5.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -455.718619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.718619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.337698 (E_RNA) where: Base-Base interactions energy: -356.055 where: short stacking energy: -140.927 Base-Backbone interact. energy: -0.006 local terms energy: -125.441929 where: bonds (distance) C4'-P energy: -20.336 bonds (distance) P-C4' energy: -21.257 flat angles C4'-P-C4' energy: -23.764 flat angles P-C4'-P energy: -15.082 tors. eta vs tors. theta energy: -45.003 Dist. restrs. and SS energy: 25.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -591.743539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.743539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.161244 (E_RNA) where: Base-Base interactions energy: -430.049 where: short stacking energy: -164.994 Base-Backbone interact. energy: -0.001 local terms energy: -162.111574 where: bonds (distance) C4'-P energy: -21.581 bonds (distance) P-C4' energy: -29.568 flat angles C4'-P-C4' energy: -35.060 flat angles P-C4'-P energy: -24.823 tors. eta vs tors. theta energy: -51.080 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: 2, replica: 7 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -588.207448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.207448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.682115 (E_RNA) where: Base-Base interactions energy: -425.674 where: short stacking energy: -165.484 Base-Backbone interact. energy: -0.002 local terms energy: -163.006666 where: bonds (distance) C4'-P energy: -21.297 bonds (distance) P-C4' energy: -34.154 flat angles C4'-P-C4' energy: -33.507 flat angles P-C4'-P energy: -22.621 tors. eta vs tors. theta energy: -51.428 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: 3, replica: 9 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -583.573537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.573537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.779120 (E_RNA) where: Base-Base interactions energy: -432.650 where: short stacking energy: -165.162 Base-Backbone interact. energy: -0.008 local terms energy: -151.120810 where: bonds (distance) C4'-P energy: -25.456 bonds (distance) P-C4' energy: -26.401 flat angles C4'-P-C4' energy: -27.409 flat angles P-C4'-P energy: -21.261 tors. eta vs tors. theta energy: -50.593 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: 2 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -576.942258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.942258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.150654 (E_RNA) where: Base-Base interactions energy: -421.570 where: short stacking energy: -163.352 Base-Backbone interact. energy: -0.001 local terms energy: -155.579648 where: bonds (distance) C4'-P energy: -22.308 bonds (distance) P-C4' energy: -31.148 flat angles C4'-P-C4' energy: -33.060 flat angles P-C4'-P energy: -17.661 tors. eta vs tors. theta energy: -51.402 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: 492 Temperature: 1.100000 Total energy: -583.409750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.409750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.071753 (E_RNA) where: Base-Base interactions energy: -421.973 where: short stacking energy: -162.888 Base-Backbone interact. energy: -0.007 local terms energy: -162.092035 where: bonds (distance) C4'-P energy: -26.571 bonds (distance) P-C4' energy: -26.523 flat angles C4'-P-C4' energy: -30.730 flat angles P-C4'-P energy: -27.171 tors. eta vs tors. theta energy: -51.097 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: 6, replica: 10 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -545.600817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.600817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.930600 (E_RNA) where: Base-Base interactions energy: -400.395 where: short stacking energy: -150.951 Base-Backbone interact. energy: -0.020 local terms energy: -145.516304 where: bonds (distance) C4'-P energy: -27.841 bonds (distance) P-C4' energy: -29.805 flat angles C4'-P-C4' energy: -25.908 flat angles P-C4'-P energy: -18.575 tors. eta vs tors. theta energy: -43.387 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: 6 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -540.873173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.873173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.268502 (E_RNA) where: Base-Base interactions energy: -403.138 where: short stacking energy: -151.933 Base-Backbone interact. energy: 0.371 local terms energy: -138.501570 where: bonds (distance) C4'-P energy: -23.081 bonds (distance) P-C4' energy: -23.706 flat angles C4'-P-C4' energy: -28.316 flat angles P-C4'-P energy: -16.450 tors. eta vs tors. theta energy: -46.948 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: 4 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -550.357326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.357326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.069236 (E_RNA) where: Base-Base interactions energy: -398.357 where: short stacking energy: -155.076 Base-Backbone interact. energy: -0.219 local terms energy: -152.493228 where: bonds (distance) C4'-P energy: -27.698 bonds (distance) P-C4' energy: -23.876 flat angles C4'-P-C4' energy: -31.325 flat angles P-C4'-P energy: -20.144 tors. eta vs tors. theta energy: -49.451 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -528.525610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.525610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.603548 (E_RNA) where: Base-Base interactions energy: -399.581 where: short stacking energy: -146.170 Base-Backbone interact. energy: -0.031 local terms energy: -128.992164 where: bonds (distance) C4'-P energy: -20.005 bonds (distance) P-C4' energy: -27.152 flat angles C4'-P-C4' energy: -22.203 flat angles P-C4'-P energy: -12.345 tors. eta vs tors. theta energy: -47.287 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -465.229294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.229294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.120685 (E_RNA) where: Base-Base interactions energy: -365.211 where: short stacking energy: -145.550 Base-Backbone interact. energy: -0.020 local terms energy: -128.888992 where: bonds (distance) C4'-P energy: -25.146 bonds (distance) P-C4' energy: -14.121 flat angles C4'-P-C4' energy: -27.108 flat angles P-C4'-P energy: -16.996 tors. eta vs tors. theta energy: -45.518 Dist. restrs. and SS energy: 28.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -593.876882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.876882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.040077 (E_RNA) where: Base-Base interactions energy: -432.057 where: short stacking energy: -167.166 Base-Backbone interact. energy: -0.004 local terms energy: -161.978756 where: bonds (distance) C4'-P energy: -27.414 bonds (distance) P-C4' energy: -26.007 flat angles C4'-P-C4' energy: -33.126 flat angles P-C4'-P energy: -26.146 tors. eta vs tors. theta energy: -49.286 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: 7 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -593.923500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.923500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.130553 (E_RNA) where: Base-Base interactions energy: -422.645 where: short stacking energy: -159.634 Base-Backbone interact. energy: -0.042 local terms energy: -171.443299 where: bonds (distance) C4'-P energy: -32.470 bonds (distance) P-C4' energy: -30.956 flat angles C4'-P-C4' energy: -31.428 flat angles P-C4'-P energy: -26.201 tors. eta vs tors. theta energy: -50.389 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -586.670477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.670477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.783240 (E_RNA) where: Base-Base interactions energy: -429.919 where: short stacking energy: -165.211 Base-Backbone interact. energy: -0.020 local terms energy: -158.394114 where: bonds (distance) C4'-P energy: -26.591 bonds (distance) P-C4' energy: -27.468 flat angles C4'-P-C4' energy: -30.498 flat angles P-C4'-P energy: -22.171 tors. eta vs tors. theta energy: -51.665 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.550 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -571.809990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.809990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.154368 (E_RNA) where: Base-Base interactions energy: -424.816 where: short stacking energy: -157.070 Base-Backbone interact. energy: -0.043 local terms energy: -147.295657 where: bonds (distance) C4'-P energy: -23.063 bonds (distance) P-C4' energy: -22.341 flat angles C4'-P-C4' energy: -32.397 flat angles P-C4'-P energy: -20.929 tors. eta vs tors. theta energy: -48.565 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: 2 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -577.362753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.362753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.527627 (E_RNA) where: Base-Base interactions energy: -432.649 where: short stacking energy: -167.311 Base-Backbone interact. energy: -0.041 local terms energy: -144.837644 where: bonds (distance) C4'-P energy: -23.582 bonds (distance) P-C4' energy: -19.745 flat angles C4'-P-C4' energy: -30.701 flat angles P-C4'-P energy: -21.431 tors. eta vs tors. theta energy: -49.379 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: 10 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -549.922197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.922197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.212514 (E_RNA) where: Base-Base interactions energy: -408.678 where: short stacking energy: -154.152 Base-Backbone interact. energy: -0.041 local terms energy: -141.493547 where: bonds (distance) C4'-P energy: -20.952 bonds (distance) P-C4' energy: -26.443 flat angles C4'-P-C4' energy: -25.643 flat angles P-C4'-P energy: -22.109 tors. eta vs tors. theta energy: -46.346 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -537.130392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.130392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.814700 (E_RNA) where: Base-Base interactions energy: -400.345 where: short stacking energy: -156.216 Base-Backbone interact. energy: -0.004 local terms energy: -138.609288 where: bonds (distance) C4'-P energy: -21.484 bonds (distance) P-C4' energy: -17.354 flat angles C4'-P-C4' energy: -29.524 flat angles P-C4'-P energy: -20.990 tors. eta vs tors. theta energy: -49.258 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.144 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -546.630072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.630072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.734361 (E_RNA) where: Base-Base interactions energy: -408.373 where: short stacking energy: -157.843 Base-Backbone interact. energy: -0.013 local terms energy: -138.348449 where: bonds (distance) C4'-P energy: -16.539 bonds (distance) P-C4' energy: -23.752 flat angles C4'-P-C4' energy: -24.503 flat angles P-C4'-P energy: -24.705 tors. eta vs tors. theta energy: -48.849 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -534.599351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.599351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.938764 (E_RNA) where: Base-Base interactions energy: -387.366 where: short stacking energy: -147.094 Base-Backbone interact. energy: -0.001 local terms energy: -147.571762 where: bonds (distance) C4'-P energy: -21.161 bonds (distance) P-C4' energy: -23.664 flat angles C4'-P-C4' energy: -32.324 flat angles P-C4'-P energy: -23.187 tors. eta vs tors. theta energy: -47.236 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -464.629131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.629131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.640660 (E_RNA) where: Base-Base interactions energy: -369.386 where: short stacking energy: -141.430 Base-Backbone interact. energy: -0.074 local terms energy: -122.180123 where: bonds (distance) C4'-P energy: -16.818 bonds (distance) P-C4' energy: -26.564 flat angles C4'-P-C4' energy: -21.921 flat angles P-C4'-P energy: -13.410 tors. eta vs tors. theta energy: -43.466 Dist. restrs. and SS energy: 27.012 (S_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: 494 Temperature: 0.900000 Total energy: -602.622934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.622934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.962603 (E_RNA) where: Base-Base interactions energy: -429.971 where: short stacking energy: -163.813 Base-Backbone interact. energy: -0.013 local terms energy: -172.978535 where: bonds (distance) C4'-P energy: -31.166 bonds (distance) P-C4' energy: -32.117 flat angles C4'-P-C4' energy: -30.254 flat angles P-C4'-P energy: -27.385 tors. eta vs tors. theta energy: -52.057 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -587.892634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.892634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.987836 (E_RNA) where: Base-Base interactions energy: -425.844 where: short stacking energy: -159.088 Base-Backbone interact. energy: -0.001 local terms energy: -162.143527 where: bonds (distance) C4'-P energy: -29.221 bonds (distance) P-C4' energy: -28.404 flat angles C4'-P-C4' energy: -30.336 flat angles P-C4'-P energy: -24.869 tors. eta vs tors. theta energy: -49.315 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -588.577284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.577284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.918394 (E_RNA) where: Base-Base interactions energy: -419.765 where: short stacking energy: -164.236 Base-Backbone interact. energy: -0.020 local terms energy: -169.310560 where: bonds (distance) C4'-P energy: -23.607 bonds (distance) P-C4' energy: -34.821 flat angles C4'-P-C4' energy: -36.270 flat angles P-C4'-P energy: -22.780 tors. eta vs tors. theta energy: -51.833 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -580.592327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.592327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.350407 (E_RNA) where: Base-Base interactions energy: -418.811 where: short stacking energy: -161.715 Base-Backbone interact. energy: -0.008 local terms energy: -162.531162 where: bonds (distance) C4'-P energy: -29.317 bonds (distance) P-C4' energy: -27.156 flat angles C4'-P-C4' energy: -33.113 flat angles P-C4'-P energy: -24.117 tors. eta vs tors. theta energy: -48.828 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -553.164936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.164936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.959073 (E_RNA) where: Base-Base interactions energy: -405.049 where: short stacking energy: -149.731 Base-Backbone interact. energy: -0.059 local terms energy: -148.851106 where: bonds (distance) C4'-P energy: -26.488 bonds (distance) P-C4' energy: -27.476 flat angles C4'-P-C4' energy: -25.601 flat angles P-C4'-P energy: -22.614 tors. eta vs tors. theta energy: -46.673 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -570.021581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.021581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.326816 (E_RNA) where: Base-Base interactions energy: -417.229 where: short stacking energy: -160.259 Base-Backbone interact. energy: -0.002 local terms energy: -153.096005 where: bonds (distance) C4'-P energy: -24.511 bonds (distance) P-C4' energy: -26.061 flat angles C4'-P-C4' energy: -33.177 flat angles P-C4'-P energy: -19.157 tors. eta vs tors. theta energy: -50.190 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -547.813318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.813318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.264255 (E_RNA) where: Base-Base interactions energy: -399.702 where: short stacking energy: -148.231 Base-Backbone interact. energy: -0.035 local terms energy: -148.526802 where: bonds (distance) C4'-P energy: -26.538 bonds (distance) P-C4' energy: -22.046 flat angles C4'-P-C4' energy: -29.524 flat angles P-C4'-P energy: -21.979 tors. eta vs tors. theta energy: -48.441 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: 6 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -506.803241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.803241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.337748 (E_RNA) where: Base-Base interactions energy: -380.406 where: short stacking energy: -139.592 Base-Backbone interact. energy: -0.047 local terms energy: -127.131430 where: bonds (distance) C4'-P energy: -25.032 bonds (distance) P-C4' energy: -18.112 flat angles C4'-P-C4' energy: -19.784 flat angles P-C4'-P energy: -19.580 tors. eta vs tors. theta energy: -44.623 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -542.065252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.065252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.646261 (E_RNA) where: Base-Base interactions energy: -402.409 where: short stacking energy: -147.447 Base-Backbone interact. energy: -0.001 local terms energy: -140.236707 where: bonds (distance) C4'-P energy: -26.077 bonds (distance) P-C4' energy: -14.962 flat angles C4'-P-C4' energy: -31.954 flat angles P-C4'-P energy: -19.309 tors. eta vs tors. theta energy: -47.936 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: 3 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -464.748240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.748240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.945582 (E_RNA) where: Base-Base interactions energy: -360.379 where: short stacking energy: -142.554 Base-Backbone interact. energy: -0.003 local terms energy: -135.031656 where: bonds (distance) C4'-P energy: -29.477 bonds (distance) P-C4' energy: -22.069 flat angles C4'-P-C4' energy: -18.609 flat angles P-C4'-P energy: -23.494 tors. eta vs tors. theta energy: -41.382 Dist. restrs. and SS energy: 30.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.468 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -596.629826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.629826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.824617 (E_RNA) where: Base-Base interactions energy: -426.129 where: short stacking energy: -168.263 Base-Backbone interact. energy: 0.291 local terms energy: -170.986079 where: bonds (distance) C4'-P energy: -25.938 bonds (distance) P-C4' energy: -32.776 flat angles C4'-P-C4' energy: -35.251 flat angles P-C4'-P energy: -27.002 tors. eta vs tors. theta energy: -50.018 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: 9 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -601.675167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.675167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.023886 (E_RNA) where: Base-Base interactions energy: -437.999 where: short stacking energy: -165.172 Base-Backbone interact. energy: -0.001 local terms energy: -164.024003 where: bonds (distance) C4'-P energy: -27.627 bonds (distance) P-C4' energy: -27.119 flat angles C4'-P-C4' energy: -33.664 flat angles P-C4'-P energy: -22.933 tors. eta vs tors. theta energy: -52.681 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: 3, replica: 5 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -586.673047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.673047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.785437 (E_RNA) where: Base-Base interactions energy: -425.440 where: short stacking energy: -164.115 Base-Backbone interact. energy: -0.008 local terms energy: -161.337937 where: bonds (distance) C4'-P energy: -30.392 bonds (distance) P-C4' energy: -25.909 flat angles C4'-P-C4' energy: -30.559 flat angles P-C4'-P energy: -23.479 tors. eta vs tors. theta energy: -50.999 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -548.961781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.961781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.210767 (E_RNA) where: Base-Base interactions energy: -403.769 where: short stacking energy: -151.960 Base-Backbone interact. energy: -0.099 local terms energy: -145.343113 where: bonds (distance) C4'-P energy: -24.805 bonds (distance) P-C4' energy: -30.260 flat angles C4'-P-C4' energy: -23.959 flat angles P-C4'-P energy: -18.239 tors. eta vs tors. theta energy: -48.079 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: 1 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -568.007722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.007722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.265439 (E_RNA) where: Base-Base interactions energy: -417.099 where: short stacking energy: -152.264 Base-Backbone interact. energy: -0.158 local terms energy: -151.008686 where: bonds (distance) C4'-P energy: -29.296 bonds (distance) P-C4' energy: -29.755 flat angles C4'-P-C4' energy: -28.979 flat angles P-C4'-P energy: -18.075 tors. eta vs tors. theta energy: -44.905 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: 8 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -550.384819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.384819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.593698 (E_RNA) where: Base-Base interactions energy: -403.466 where: short stacking energy: -146.726 Base-Backbone interact. energy: -0.027 local terms energy: -147.101063 where: bonds (distance) C4'-P energy: -20.613 bonds (distance) P-C4' energy: -29.275 flat angles C4'-P-C4' energy: -32.361 flat angles P-C4'-P energy: -15.797 tors. eta vs tors. theta energy: -49.055 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -558.979388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.979388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.253371 (E_RNA) where: Base-Base interactions energy: -411.886 where: short stacking energy: -159.919 Base-Backbone interact. energy: -0.001 local terms energy: -147.366052 where: bonds (distance) C4'-P energy: -21.053 bonds (distance) P-C4' energy: -24.413 flat angles C4'-P-C4' energy: -26.128 flat angles P-C4'-P energy: -27.319 tors. eta vs tors. theta energy: -48.453 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: 4 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -539.189646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.189646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.628668 (E_RNA) where: Base-Base interactions energy: -402.131 where: short stacking energy: -148.087 Base-Backbone interact. energy: -0.003 local terms energy: -137.494968 where: bonds (distance) C4'-P energy: -18.042 bonds (distance) P-C4' energy: -28.286 flat angles C4'-P-C4' energy: -26.848 flat angles P-C4'-P energy: -18.568 tors. eta vs tors. theta energy: -45.750 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: 6 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -539.588823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.588823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.785647 (E_RNA) where: Base-Base interactions energy: -406.185 where: short stacking energy: -156.199 Base-Backbone interact. energy: -0.634 local terms energy: -132.966389 where: bonds (distance) C4'-P energy: -23.520 bonds (distance) P-C4' energy: -22.047 flat angles C4'-P-C4' energy: -28.402 flat angles P-C4'-P energy: -9.927 tors. eta vs tors. theta energy: -49.070 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: 3 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -444.813189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.813189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.408377 (E_RNA) where: Base-Base interactions energy: -345.298 where: short stacking energy: -139.756 Base-Backbone interact. energy: -0.041 local terms energy: -121.070140 where: bonds (distance) C4'-P energy: -12.205 bonds (distance) P-C4' energy: -23.873 flat angles C4'-P-C4' energy: -21.798 flat angles P-C4'-P energy: -22.386 tors. eta vs tors. theta energy: -40.809 Dist. restrs. and SS energy: 21.595 (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: 9 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -597.120481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.120481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.186217 (E_RNA) where: Base-Base interactions energy: -432.350 where: short stacking energy: -168.265 Base-Backbone interact. energy: -0.001 local terms energy: -166.490387 where: bonds (distance) C4'-P energy: -28.913 bonds (distance) P-C4' energy: -29.870 flat angles C4'-P-C4' energy: -31.556 flat angles P-C4'-P energy: -24.573 tors. eta vs tors. theta energy: -51.578 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.655 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -590.527179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.527179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.822345 (E_RNA) where: Base-Base interactions energy: -429.160 where: short stacking energy: -161.827 Base-Backbone interact. energy: -0.001 local terms energy: -161.661373 where: bonds (distance) C4'-P energy: -21.171 bonds (distance) P-C4' energy: -30.688 flat angles C4'-P-C4' energy: -33.033 flat angles P-C4'-P energy: -26.008 tors. eta vs tors. theta energy: -50.762 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: 5 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -584.833561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.833561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.057317 (E_RNA) where: Base-Base interactions energy: -422.068 where: short stacking energy: -164.701 Base-Backbone interact. energy: 0.280 local terms energy: -163.268758 where: bonds (distance) C4'-P energy: -28.172 bonds (distance) P-C4' energy: -29.908 flat angles C4'-P-C4' energy: -30.832 flat angles P-C4'-P energy: -24.418 tors. eta vs tors. theta energy: -49.939 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: 10 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -552.379052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.379052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.819969 (E_RNA) where: Base-Base interactions energy: -402.728 where: short stacking energy: -150.695 Base-Backbone interact. energy: -0.052 local terms energy: -150.040037 where: bonds (distance) C4'-P energy: -25.001 bonds (distance) P-C4' energy: -29.743 flat angles C4'-P-C4' energy: -28.390 flat angles P-C4'-P energy: -21.542 tors. eta vs tors. theta energy: -45.363 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: 8 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -560.707393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.707393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.779458 (E_RNA) where: Base-Base interactions energy: -409.551 where: short stacking energy: -154.270 Base-Backbone interact. energy: -0.002 local terms energy: -151.226610 where: bonds (distance) C4'-P energy: -22.877 bonds (distance) P-C4' energy: -25.554 flat angles C4'-P-C4' energy: -31.133 flat angles P-C4'-P energy: -24.331 tors. eta vs tors. theta energy: -47.332 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -564.465615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.465615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.895061 (E_RNA) where: Base-Base interactions energy: -421.597 where: short stacking energy: -162.626 Base-Backbone interact. energy: -0.001 local terms energy: -143.297035 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -19.102 flat angles C4'-P-C4' energy: -28.987 flat angles P-C4'-P energy: -25.168 tors. eta vs tors. theta energy: -46.079 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: 4 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -539.493777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.493777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.863371 (E_RNA) where: Base-Base interactions energy: -399.502 where: short stacking energy: -148.058 Base-Backbone interact. energy: -0.066 local terms energy: -140.295126 where: bonds (distance) C4'-P energy: -19.224 bonds (distance) P-C4' energy: -22.620 flat angles C4'-P-C4' energy: -30.099 flat angles P-C4'-P energy: -22.671 tors. eta vs tors. theta energy: -45.682 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -561.384930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.384930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.650486 (E_RNA) where: Base-Base interactions energy: -416.978 where: short stacking energy: -155.864 Base-Backbone interact. energy: -0.001 local terms energy: -144.770593 where: bonds (distance) C4'-P energy: -23.474 bonds (distance) P-C4' energy: -19.902 flat angles C4'-P-C4' energy: -30.627 flat angles P-C4'-P energy: -22.356 tors. eta vs tors. theta energy: -48.412 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -483.769834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.769834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.140327 (E_RNA) where: Base-Base interactions energy: -372.962 where: short stacking energy: -146.205 Base-Backbone interact. energy: -0.005 local terms energy: -129.173367 where: bonds (distance) C4'-P energy: -22.359 bonds (distance) P-C4' energy: -19.855 flat angles C4'-P-C4' energy: -29.531 flat angles P-C4'-P energy: -14.542 tors. eta vs tors. theta energy: -42.887 Dist. restrs. and SS energy: 18.370 (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: 496 Temperature: 1.350000 Total energy: -526.484564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.484564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.911417 (E_RNA) where: Base-Base interactions energy: -394.304 where: short stacking energy: -152.211 Base-Backbone interact. energy: -0.003 local terms energy: -132.604984 where: bonds (distance) C4'-P energy: -26.564 bonds (distance) P-C4' energy: -18.046 flat angles C4'-P-C4' energy: -23.446 flat angles P-C4'-P energy: -15.830 tors. eta vs tors. theta energy: -48.719 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -602.051051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.051051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.337482 (E_RNA) where: Base-Base interactions energy: -434.009 where: short stacking energy: -168.892 Base-Backbone interact. energy: -0.000 local terms energy: -168.328641 where: bonds (distance) C4'-P energy: -31.576 bonds (distance) P-C4' energy: -24.994 flat angles C4'-P-C4' energy: -36.025 flat angles P-C4'-P energy: -24.691 tors. eta vs tors. theta energy: -51.043 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -590.328497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.328497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.362606 (E_RNA) where: Base-Base interactions energy: -430.035 where: short stacking energy: -160.857 Base-Backbone interact. energy: -0.012 local terms energy: -160.315816 where: bonds (distance) C4'-P energy: -25.123 bonds (distance) P-C4' energy: -28.153 flat angles C4'-P-C4' energy: -32.870 flat angles P-C4'-P energy: -21.835 tors. eta vs tors. theta energy: -52.334 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: 3, replica: 5 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -584.176008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.176008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.375942 (E_RNA) where: Base-Base interactions energy: -428.942 where: short stacking energy: -165.201 Base-Backbone interact. energy: -0.323 local terms energy: -155.110631 where: bonds (distance) C4'-P energy: -22.977 bonds (distance) P-C4' energy: -29.057 flat angles C4'-P-C4' energy: -28.197 flat angles P-C4'-P energy: -23.611 tors. eta vs tors. theta energy: -51.268 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: 8 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -579.497653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.497653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.753812 (E_RNA) where: Base-Base interactions energy: -424.212 where: short stacking energy: -162.618 Base-Backbone interact. energy: -0.361 local terms energy: -155.180859 where: bonds (distance) C4'-P energy: -29.593 bonds (distance) P-C4' energy: -28.036 flat angles C4'-P-C4' energy: -29.203 flat angles P-C4'-P energy: -20.409 tors. eta vs tors. theta energy: -47.940 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: 10 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -555.769844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.769844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.048248 (E_RNA) where: Base-Base interactions energy: -411.256 where: short stacking energy: -155.192 Base-Backbone interact. energy: -0.024 local terms energy: -144.768095 where: bonds (distance) C4'-P energy: -21.933 bonds (distance) P-C4' energy: -22.894 flat angles C4'-P-C4' energy: -31.630 flat angles P-C4'-P energy: -20.666 tors. eta vs tors. theta energy: -47.645 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -566.776207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.776207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.970367 (E_RNA) where: Base-Base interactions energy: -405.910 where: short stacking energy: -155.845 Base-Backbone interact. energy: -0.281 local terms energy: -160.779296 where: bonds (distance) C4'-P energy: -27.912 bonds (distance) P-C4' energy: -28.946 flat angles C4'-P-C4' energy: -31.119 flat angles P-C4'-P energy: -22.621 tors. eta vs tors. theta energy: -50.181 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -555.176626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.176626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.391443 (E_RNA) where: Base-Base interactions energy: -399.505 where: short stacking energy: -152.038 Base-Backbone interact. energy: -0.001 local terms energy: -156.963765 where: bonds (distance) C4'-P energy: -26.838 bonds (distance) P-C4' energy: -26.407 flat angles C4'-P-C4' energy: -30.636 flat angles P-C4'-P energy: -23.990 tors. eta vs tors. theta energy: -49.092 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.078 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -554.065507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.065507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.647786 (E_RNA) where: Base-Base interactions energy: -416.069 where: short stacking energy: -159.756 Base-Backbone interact. energy: -0.008 local terms energy: -139.307922 where: bonds (distance) C4'-P energy: -22.682 bonds (distance) P-C4' energy: -21.445 flat angles C4'-P-C4' energy: -26.859 flat angles P-C4'-P energy: -20.200 tors. eta vs tors. theta energy: -48.122 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.737 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -470.438683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.438683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.314422 (E_RNA) where: Base-Base interactions energy: -364.992 where: short stacking energy: -143.120 Base-Backbone interact. energy: 0.177 local terms energy: -124.499606 where: bonds (distance) C4'-P energy: -19.114 bonds (distance) P-C4' energy: -14.686 flat angles C4'-P-C4' energy: -26.520 flat angles P-C4'-P energy: -23.411 tors. eta vs tors. theta energy: -40.769 Dist. restrs. and SS energy: 18.876 (S_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: 497 Temperature: 1.350000 Total energy: -523.201392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.201392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.560045 (E_RNA) where: Base-Base interactions energy: -403.510 where: short stacking energy: -153.713 Base-Backbone interact. energy: -0.017 local terms energy: -120.033454 where: bonds (distance) C4'-P energy: -10.702 bonds (distance) P-C4' energy: -19.798 flat angles C4'-P-C4' energy: -20.616 flat angles P-C4'-P energy: -19.010 tors. eta vs tors. theta energy: -49.906 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: 498 Temperature: 0.900000 Total energy: -599.171093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.171093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.367812 (E_RNA) where: Base-Base interactions energy: -430.697 where: short stacking energy: -165.354 Base-Backbone interact. energy: -0.001 local terms energy: -168.670399 where: bonds (distance) C4'-P energy: -28.656 bonds (distance) P-C4' energy: -33.025 flat angles C4'-P-C4' energy: -32.972 flat angles P-C4'-P energy: -24.041 tors. eta vs tors. theta energy: -49.975 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: 498 Temperature: 0.950000 Total energy: -593.010038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.010038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.127378 (E_RNA) where: Base-Base interactions energy: -428.007 where: short stacking energy: -157.762 Base-Backbone interact. energy: -0.001 local terms energy: -165.119790 where: bonds (distance) C4'-P energy: -29.248 bonds (distance) P-C4' energy: -29.004 flat angles C4'-P-C4' energy: -31.259 flat angles P-C4'-P energy: -25.748 tors. eta vs tors. theta energy: -49.860 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -587.058217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.058217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.405293 (E_RNA) where: Base-Base interactions energy: -438.668 where: short stacking energy: -168.050 Base-Backbone interact. energy: -0.005 local terms energy: -149.148145 where: bonds (distance) C4'-P energy: -22.082 bonds (distance) P-C4' energy: -28.061 flat angles C4'-P-C4' energy: -30.948 flat angles P-C4'-P energy: -18.181 tors. eta vs tors. theta energy: -49.875 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.416 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -570.577978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.577978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.703050 (E_RNA) where: Base-Base interactions energy: -415.185 where: short stacking energy: -160.836 Base-Backbone interact. energy: -0.045 local terms energy: -155.472617 where: bonds (distance) C4'-P energy: -24.894 bonds (distance) P-C4' energy: -28.385 flat angles C4'-P-C4' energy: -25.757 flat angles P-C4'-P energy: -24.949 tors. eta vs tors. theta energy: -51.487 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: 10 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -574.389610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.389610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.962166 (E_RNA) where: Base-Base interactions energy: -419.899 where: short stacking energy: -163.216 Base-Backbone interact. energy: -0.005 local terms energy: -155.057484 where: bonds (distance) C4'-P energy: -25.339 bonds (distance) P-C4' energy: -26.100 flat angles C4'-P-C4' energy: -30.318 flat angles P-C4'-P energy: -21.732 tors. eta vs tors. theta energy: -51.568 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -556.975166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.975166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.366911 (E_RNA) where: Base-Base interactions energy: -405.099 where: short stacking energy: -153.076 Base-Backbone interact. energy: -0.026 local terms energy: -152.241717 where: bonds (distance) C4'-P energy: -25.105 bonds (distance) P-C4' energy: -25.276 flat angles C4'-P-C4' energy: -29.591 flat angles P-C4'-P energy: -22.625 tors. eta vs tors. theta energy: -49.644 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: 4 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -554.107680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.107680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.454338 (E_RNA) where: Base-Base interactions energy: -405.114 where: short stacking energy: -153.820 Base-Backbone interact. energy: -0.002 local terms energy: -149.338473 where: bonds (distance) C4'-P energy: -23.919 bonds (distance) P-C4' energy: -28.773 flat angles C4'-P-C4' energy: -27.226 flat angles P-C4'-P energy: -20.598 tors. eta vs tors. theta energy: -48.823 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: 2 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -534.056726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.056726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.524441 (E_RNA) where: Base-Base interactions energy: -399.966 where: short stacking energy: -152.490 Base-Backbone interact. energy: -0.004 local terms energy: -144.938270 where: bonds (distance) C4'-P energy: -24.329 bonds (distance) P-C4' energy: -23.234 flat angles C4'-P-C4' energy: -28.319 flat angles P-C4'-P energy: -20.359 tors. eta vs tors. theta energy: -48.696 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 10.384 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -535.076578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.076578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.465124 (E_RNA) where: Base-Base interactions energy: -407.617 where: short stacking energy: -158.162 Base-Backbone interact. energy: -0.005 local terms energy: -128.395446 where: bonds (distance) C4'-P energy: -21.165 bonds (distance) P-C4' energy: -19.084 flat angles C4'-P-C4' energy: -21.874 flat angles P-C4'-P energy: -19.438 tors. eta vs tors. theta energy: -46.835 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.553 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -479.553345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.553345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.255967 (E_RNA) where: Base-Base interactions energy: -355.153 where: short stacking energy: -144.706 Base-Backbone interact. energy: -0.020 local terms energy: -146.082858 where: bonds (distance) C4'-P energy: -24.489 bonds (distance) P-C4' energy: -24.717 flat angles C4'-P-C4' energy: -31.982 flat angles P-C4'-P energy: -20.467 tors. eta vs tors. theta energy: -44.429 Dist. restrs. and SS energy: 21.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -602.580033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.580033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.600396 (E_RNA) where: Base-Base interactions energy: -432.978 where: short stacking energy: -164.603 Base-Backbone interact. energy: -0.000 local terms energy: -169.621531 where: bonds (distance) C4'-P energy: -30.931 bonds (distance) P-C4' energy: -29.988 flat angles C4'-P-C4' energy: -31.442 flat angles P-C4'-P energy: -25.765 tors. eta vs tors. theta energy: -51.496 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: 8 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -596.273180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.273180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.671338 (E_RNA) where: Base-Base interactions energy: -434.171 where: short stacking energy: -170.667 Base-Backbone interact. energy: -0.002 local terms energy: -162.499101 where: bonds (distance) C4'-P energy: -27.293 bonds (distance) P-C4' energy: -23.046 flat angles C4'-P-C4' energy: -36.833 flat angles P-C4'-P energy: -25.006 tors. eta vs tors. theta energy: -50.322 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: 9 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -584.109232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.109232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.245540 (E_RNA) where: Base-Base interactions energy: -431.990 where: short stacking energy: -167.496 Base-Backbone interact. energy: -0.042 local terms energy: -152.214468 where: bonds (distance) C4'-P energy: -23.459 bonds (distance) P-C4' energy: -21.389 flat angles C4'-P-C4' energy: -30.847 flat angles P-C4'-P energy: -24.026 tors. eta vs tors. theta energy: -52.492 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: 499 Temperature: 1.050000 Total energy: -569.711556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.711556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.128924 (E_RNA) where: Base-Base interactions energy: -419.879 where: short stacking energy: -156.807 Base-Backbone interact. energy: -0.127 local terms energy: -150.122850 where: bonds (distance) C4'-P energy: -25.131 bonds (distance) P-C4' energy: -26.373 flat angles C4'-P-C4' energy: -26.902 flat angles P-C4'-P energy: -22.166 tors. eta vs tors. theta energy: -49.551 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: 5, replica: 5 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -562.385231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.385231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.796343 (E_RNA) where: Base-Base interactions energy: -409.943 where: short stacking energy: -156.591 Base-Backbone interact. energy: -0.002 local terms energy: -152.851455 where: bonds (distance) C4'-P energy: -24.039 bonds (distance) P-C4' energy: -27.845 flat angles C4'-P-C4' energy: -32.410 flat angles P-C4'-P energy: -18.794 tors. eta vs tors. theta energy: -49.763 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: 4 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -562.796639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.796639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.185159 (E_RNA) where: Base-Base interactions energy: -413.597 where: short stacking energy: -156.182 Base-Backbone interact. energy: -0.000 local terms energy: -149.588070 where: bonds (distance) C4'-P energy: -27.003 bonds (distance) P-C4' energy: -23.173 flat angles C4'-P-C4' energy: -27.263 flat angles P-C4'-P energy: -21.819 tors. eta vs tors. theta energy: -50.331 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: 1 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -569.354797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.354797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.915202 (E_RNA) where: Base-Base interactions energy: -405.096 where: short stacking energy: -162.497 Base-Backbone interact. energy: -0.322 local terms energy: -164.496912 where: bonds (distance) C4'-P energy: -27.092 bonds (distance) P-C4' energy: -28.596 flat angles C4'-P-C4' energy: -33.918 flat angles P-C4'-P energy: -25.722 tors. eta vs tors. theta energy: -49.169 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -549.939432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.939432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.463278 (E_RNA) where: Base-Base interactions energy: -408.654 where: short stacking energy: -150.659 Base-Backbone interact. energy: -0.004 local terms energy: -141.804964 where: bonds (distance) C4'-P energy: -20.689 bonds (distance) P-C4' energy: -25.356 flat angles C4'-P-C4' energy: -29.185 flat angles P-C4'-P energy: -21.570 tors. eta vs tors. theta energy: -45.005 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -535.141407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.141407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.382546 (E_RNA) where: Base-Base interactions energy: -408.812 where: short stacking energy: -154.998 Base-Backbone interact. energy: -0.171 local terms energy: -133.746066 where: bonds (distance) C4'-P energy: -9.661 bonds (distance) P-C4' energy: -23.575 flat angles C4'-P-C4' energy: -30.345 flat angles P-C4'-P energy: -22.788 tors. eta vs tors. theta energy: -47.376 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 7.347 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -471.353966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.353966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.052582 (E_RNA) where: Base-Base interactions energy: -358.699 where: short stacking energy: -142.798 Base-Backbone interact. energy: -0.001 local terms energy: -132.352444 where: bonds (distance) C4'-P energy: -24.331 bonds (distance) P-C4' energy: -17.848 flat angles C4'-P-C4' energy: -21.732 flat angles P-C4'-P energy: -19.988 tors. eta vs tors. theta energy: -48.455 Dist. restrs. and SS energy: 19.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -602.707217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.707217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.000479 (E_RNA) where: Base-Base interactions energy: -436.496 where: short stacking energy: -169.007 Base-Backbone interact. energy: -0.002 local terms energy: -167.760861 where: bonds (distance) C4'-P energy: -27.803 bonds (distance) P-C4' energy: -30.546 flat angles C4'-P-C4' energy: -34.221 flat angles P-C4'-P energy: -25.948 tors. eta vs tors. theta energy: -49.243 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.258 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -587.623210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.623210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.799502 (E_RNA) where: Base-Base interactions energy: -428.934 where: short stacking energy: -168.097 Base-Backbone interact. energy: -0.001 local terms energy: -158.864892 where: bonds (distance) C4'-P energy: -31.994 bonds (distance) P-C4' energy: -21.437 flat angles C4'-P-C4' energy: -30.836 flat angles P-C4'-P energy: -24.308 tors. eta vs tors. theta energy: -50.290 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: 9 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -578.681746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.681746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.263281 (E_RNA) where: Base-Base interactions energy: -424.848 where: short stacking energy: -164.194 Base-Backbone interact. energy: -0.166 local terms energy: -155.264259 where: bonds (distance) C4'-P energy: -29.559 bonds (distance) P-C4' energy: -24.515 flat angles C4'-P-C4' energy: -30.384 flat angles P-C4'-P energy: -21.882 tors. eta vs tors. theta energy: -48.926 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.015 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -565.029135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.029135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.138480 (E_RNA) where: Base-Base interactions energy: -413.181 where: short stacking energy: -154.134 Base-Backbone interact. energy: -0.073 local terms energy: -151.884707 where: bonds (distance) C4'-P energy: -22.868 bonds (distance) P-C4' energy: -26.315 flat angles C4'-P-C4' energy: -30.642 flat angles P-C4'-P energy: -23.190 tors. eta vs tors. theta energy: -48.870 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: 4 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -573.348216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.348216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.591999 (E_RNA) where: Base-Base interactions energy: -417.395 where: short stacking energy: -157.548 Base-Backbone interact. energy: -0.002 local terms energy: -156.194705 where: bonds (distance) C4'-P energy: -28.143 bonds (distance) P-C4' energy: -26.533 flat angles C4'-P-C4' energy: -31.770 flat angles P-C4'-P energy: -20.943 tors. eta vs tors. theta energy: -48.806 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: 5 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -572.598847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.598847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.952811 (E_RNA) where: Base-Base interactions energy: -414.731 where: short stacking energy: -154.790 Base-Backbone interact. energy: -0.000 local terms energy: -158.221568 where: bonds (distance) C4'-P energy: -23.690 bonds (distance) P-C4' energy: -26.076 flat angles C4'-P-C4' energy: -30.817 flat angles P-C4'-P energy: -26.631 tors. eta vs tors. theta energy: -51.008 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: 6 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -572.180552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.180552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.986796 (E_RNA) where: Base-Base interactions energy: -418.640 where: short stacking energy: -164.432 Base-Backbone interact. energy: -0.125 local terms energy: -154.221229 where: bonds (distance) C4'-P energy: -25.510 bonds (distance) P-C4' energy: -20.523 flat angles C4'-P-C4' energy: -33.782 flat angles P-C4'-P energy: -26.019 tors. eta vs tors. theta energy: -48.387 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -545.888940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.888940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.998356 (E_RNA) where: Base-Base interactions energy: -409.112 where: short stacking energy: -153.756 Base-Backbone interact. energy: -0.001 local terms energy: -136.884451 where: bonds (distance) C4'-P energy: -18.025 bonds (distance) P-C4' energy: -19.121 flat angles C4'-P-C4' energy: -26.609 flat angles P-C4'-P energy: -24.267 tors. eta vs tors. theta energy: -48.863 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -542.831600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.831600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.365676 (E_RNA) where: Base-Base interactions energy: -397.551 where: short stacking energy: -161.235 Base-Backbone interact. energy: -0.575 local terms energy: -151.501199 where: bonds (distance) C4'-P energy: -25.626 bonds (distance) P-C4' energy: -24.142 flat angles C4'-P-C4' energy: -36.251 flat angles P-C4'-P energy: -18.582 tors. eta vs tors. theta energy: -46.899 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.261 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -475.105734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.105734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.726712 (E_RNA) where: Base-Base interactions energy: -356.736 where: short stacking energy: -140.077 Base-Backbone interact. energy: -0.038 local terms energy: -138.952031 where: bonds (distance) C4'-P energy: -19.292 bonds (distance) P-C4' energy: -30.194 flat angles C4'-P-C4' energy: -28.210 flat angles P-C4'-P energy: -18.085 tors. eta vs tors. theta energy: -43.171 Dist. restrs. and SS energy: 20.621 (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: 8 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -598.659771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.659771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.092558 (E_RNA) where: Base-Base interactions energy: -428.683 where: short stacking energy: -162.697 Base-Backbone interact. energy: -0.004 local terms energy: -170.405145 where: bonds (distance) C4'-P energy: -26.936 bonds (distance) P-C4' energy: -31.711 flat angles C4'-P-C4' energy: -35.274 flat angles P-C4'-P energy: -25.222 tors. eta vs tors. theta energy: -51.262 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: 9 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -593.481820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.481820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.718366 (E_RNA) where: Base-Base interactions energy: -432.710 where: short stacking energy: -169.996 Base-Backbone interact. energy: -0.001 local terms energy: -161.006943 where: bonds (distance) C4'-P energy: -23.690 bonds (distance) P-C4' energy: -29.478 flat angles C4'-P-C4' energy: -30.492 flat angles P-C4'-P energy: -28.170 tors. eta vs tors. theta energy: -49.178 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -580.125169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.125169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.415550 (E_RNA) where: Base-Base interactions energy: -426.118 where: short stacking energy: -168.325 Base-Backbone interact. energy: -0.001 local terms energy: -154.296417 where: bonds (distance) C4'-P energy: -28.329 bonds (distance) P-C4' energy: -23.356 flat angles C4'-P-C4' energy: -31.176 flat angles P-C4'-P energy: -23.810 tors. eta vs tors. theta energy: -47.626 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: 10 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -569.494981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.494981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.570907 (E_RNA) where: Base-Base interactions energy: -410.610 where: short stacking energy: -153.336 Base-Backbone interact. energy: -0.055 local terms energy: -158.905896 where: bonds (distance) C4'-P energy: -23.005 bonds (distance) P-C4' energy: -33.471 flat angles C4'-P-C4' energy: -32.327 flat angles P-C4'-P energy: -20.363 tors. eta vs tors. theta energy: -49.739 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -568.738937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.738937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.228647 (E_RNA) where: Base-Base interactions energy: -416.264 where: short stacking energy: -164.222 Base-Backbone interact. energy: -0.005 local terms energy: -153.028113 where: bonds (distance) C4'-P energy: -27.746 bonds (distance) P-C4' energy: -17.512 flat angles C4'-P-C4' energy: -33.089 flat angles P-C4'-P energy: -22.207 tors. eta vs tors. theta energy: -52.475 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -565.682199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.682199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.030262 (E_RNA) where: Base-Base interactions energy: -416.729 where: short stacking energy: -158.836 Base-Backbone interact. energy: -0.122 local terms energy: -149.178917 where: bonds (distance) C4'-P energy: -23.752 bonds (distance) P-C4' energy: -18.975 flat angles C4'-P-C4' energy: -31.276 flat angles P-C4'-P energy: -24.794 tors. eta vs tors. theta energy: -50.382 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: 6 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -560.663439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.663439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.326393 (E_RNA) where: Base-Base interactions energy: -397.377 where: short stacking energy: -154.399 Base-Backbone interact. energy: -0.028 local terms energy: -163.921639 where: bonds (distance) C4'-P energy: -29.476 bonds (distance) P-C4' energy: -29.708 flat angles C4'-P-C4' energy: -29.896 flat angles P-C4'-P energy: -24.718 tors. eta vs tors. theta energy: -50.124 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: 8, replica: 2 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -545.960378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.960378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.275845 (E_RNA) where: Base-Base interactions energy: -402.380 where: short stacking energy: -148.379 Base-Backbone interact. energy: -0.004 local terms energy: -143.891488 where: bonds (distance) C4'-P energy: -23.520 bonds (distance) P-C4' energy: -24.966 flat angles C4'-P-C4' energy: -27.840 flat angles P-C4'-P energy: -19.075 tors. eta vs tors. theta energy: -48.490 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: 501 Temperature: 1.300000 Total energy: -535.494550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.494550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.708031 (E_RNA) where: Base-Base interactions energy: -397.072 where: short stacking energy: -144.129 Base-Backbone interact. energy: -0.001 local terms energy: -138.634677 where: bonds (distance) C4'-P energy: -26.334 bonds (distance) P-C4' energy: -23.166 flat angles C4'-P-C4' energy: -24.213 flat angles P-C4'-P energy: -17.798 tors. eta vs tors. theta energy: -47.124 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: 3 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -497.938263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.938263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.790430 (E_RNA) where: Base-Base interactions energy: -383.758 where: short stacking energy: -151.760 Base-Backbone interact. energy: -0.002 local terms energy: -133.030485 where: bonds (distance) C4'-P energy: -10.588 bonds (distance) P-C4' energy: -26.203 flat angles C4'-P-C4' energy: -28.507 flat angles P-C4'-P energy: -20.752 tors. eta vs tors. theta energy: -46.980 Dist. restrs. and SS energy: 18.852 (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: 14674389 moves confirmed later: 14881869 all moves confirmed: 29556258 percent of confirmed moves: 3.694532 current total energy: -565.383805 recalc. total energy: -565.383805 replica 9 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 14535642 moves confirmed later: 14740174 all moves confirmed: 29275816 percent of confirmed moves: 3.659477 current total energy: -541.547334 recalc. total energy: -541.547334 replica 7 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 14481378 moves confirmed later: 14684234 all moves confirmed: 29165612 percent of confirmed moves: 3.645701 current total energy: -549.147171 recalc. total energy: -549.147171 replica 10 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 14431126 moves confirmed later: 14635938 all moves confirmed: 29067064 percent of confirmed moves: 3.633383 current total energy: -523.102551 recalc. total energy: -523.102551 replica 5 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 14762334 moves confirmed later: 14961253 all moves confirmed: 29723587 percent of confirmed moves: 3.715448 current total energy: -553.342521 recalc. total energy: -553.342521 replica 4 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 14592025 moves confirmed later: 14791369 all moves confirmed: 29383394 percent of confirmed moves: 3.672924 current total energy: -518.516284 recalc. total energy: -518.516284 replica 2 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 14284831 moves confirmed later: 14487233 all moves confirmed: 28772064 percent of confirmed moves: 3.596508 current total energy: -482.020636 recalc. total energy: -482.020636 replica 6 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 14256492 moves confirmed later: 14452822 all moves confirmed: 28709314 percent of confirmed moves: 3.588664 current total energy: -504.887903 recalc. total energy: -504.887903 replica 1 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 14255052 moves confirmed later: 14454325 all moves confirmed: 28709377 percent of confirmed moves: 3.588672 current total energy: -491.835805 recalc. total energy: -491.835805 replica 3 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 18709030 moves confirmed later: 18958297 all moves confirmed: 37667327 percent of confirmed moves: 4.708416 current total energy: -395.514936 recalc. total energy: -395.514936 out arg RESULTS//1/H83-c305f460_01 Time of doing 8000000 iterations: 5756.796 seconds